PDBx ontology
type: Ontology
comment: The OWL ontology for PDB/RDF, generated from the PDBML Schema.
version IRI: http://rdf.wwpdb.org/schema/pdbx-v50.owl/5.406

Category
type: Class
comment: Abstract class for category holders.

CategoryElement
type: Class
comment: Abstract class for category elements.

categoryItem
type: DatatypeProperty
comment: Abstract datatype property for category items.
domain: CategoryElement

crossReference
type: ObjectProperty
comment: Abstract property for cross-references within PDBML.

reference to
type: ObjectProperty
comment: Abstract property for cross-references between categories.
sub property of: crossReference
sub property of: references
domain: CategoryElement
range: CategoryElement

referenced by
type: ObjectProperty
comment: Abstract property for cross-references between categories.
sub property of: crossReference
sub property of: isReferencedBy
domain: CategoryElement
range: CategoryElement

link to
type: ObjectProperty
sub property of: crossReference
comment: Abstract property for external links.

rdf link to
type: ObjectProperty
sub property of: link to
comment: Abstract property for external RDF links.

html link to
type: ObjectProperty
sub property of: link to
comment: Abstract property for external HTML links.

link to pdbml
type: ObjectProperty
sub property of: html link to
comment: link to PDBML-all file.

link to pdbml noatom
type: ObjectProperty
sub property of: html link to
comment: link to PDBML-noatom file.

link to pdbml extatom
type: ObjectProperty
sub property of: html link to
comment: link to PDBML-extatom file.

link to pdb
type: ObjectProperty
sub property of: rdf link to
comment: link to related PDB entry.

link to vrpt
type: ObjectProperty
sub property of: rdf link to
comment: link to associated wwPDB validation report.

link to pdb split
type: ObjectProperty
sub property of: link to pdb
comment: link to split PDB entry.

link to bmrb
type: ObjectProperty
sub property of: rdf link to
comment: link to associated BMRB entry.

link to emdb
type: ObjectProperty
sub property of: html link to
comment: link to associated EMDB entry.

link to sasbdb
type: ObjectProperty
sub property of: html link to
comment: link to associated SASBDB entry.

link to pubmed
type: ObjectProperty
sub property of: html link to
comment: external link to PubMed.

link to sequence db
type: ObjectProperty
sub property of: link to
comment: external link to sequence databases.

link to uniprot
type: ObjectProperty
sub property of: link to sequence db
sub property of: rdf link to
comment: external link to UniProt.

link to genbank
type: ObjectProperty
sub property of: link to sequence db
sub property of: html link to
comment: external link to GenBank.

link to embl
type: ObjectProperty
sub property of: link to sequence db
sub property of: html link to
comment: external link to EMBL.

link to norine
type: ObjectProperty
sub property of: link to sequence db
sub property of: html link to
comment: external link to NORINE.

link to pir
type: ObjectProperty
sub property of: link to sequence db
sub property of: html link to
comment: external link to PIR.

link to refseq
type: ObjectProperty
sub property of: link to sequence db
sub property of: html link to
comment: external link to RefSeq.

link to glycoinfo
type: ObjectProperty
sub property of: link to sequence db
sub property of: rdf link to
comment: external link to glycoinfo.org.

link to kegg comp
type: ObjectProperty
sub property of: html link to
comment: external link to KEGG Compound.

link to kegg drug
type: ObjectProperty
sub property of: html link to
comment: external link to KEGG Drug.

link to nadb
type: ObjectProperty
sub property of: html link to
comment: external link to Novel Antibiotics Data Base.

link to orcid
type: ObjectProperty
sub property of: html link to
comment: external link to ORCiD (Open Researcher and Contributor ID).

link to doi
type: ObjectProperty
sub property of: html link to
comment: external link to DOI (digital object identifier).

link to taxonomy
type: ObjectProperty
sub property of: html link to
comment: external link to NCBI taxonomy.

link to taxonomy source
type: ObjectProperty
sub property of: link to taxonomy
comment: external link to NCBI taxonomy (source organism).

link to taxonomy host
type: ObjectProperty
sub property of: link to taxonomy
comment: external link to NCBI taxonomy (host organism).

link to enzyme
type: ObjectProperty
sub property of: html link to
comment: external link to EC (enzyme commission) number.

link to go
type: ObjectProperty
sub property of: html link to
comment: external link to GO (gene ontology).

link to interpro
type: ObjectProperty
sub property of: html link to
comment: external link to InterPro.

link to pfam
type: ObjectProperty
sub property of: html link to
comment: external link to Pfam.

link to cath
type: ObjectProperty
sub property of: html link to
comment: external link to CATH.

link to scop
type: ObjectProperty
sub property of: html link to
comment: external link to SCOP, SCOP2, and SCOP2B.

link to ensembl
type: ObjectProperty
sub property of: html link to
comment: external link to Ensembl (Eukaryotic Genome).

link to chem comp
type: ObjectProperty
sub property of: rdf link to
comment: external link to chemical component in CCD.

link to parent chem comp
type: ObjectProperty
sub property of: link to chem comp
comment: external link to parental chemical component in CCD.

link to prd
type: ObjectProperty
sub property of: rdf link to
comment: external link to peptide reference in PRD (a part of BIRD, Biologically Interesting molecules Reference Dictionary).

link to ccdc
type: ObjectProperty
sub property of: html link to
comment: external link to CCDC (Cambridge Crystallographic Data Centre).

link to pubchem substance
type: ObjectProperty
sub property of: html link to
comment: external link to PubChem Substance.

link to chemspider
type: ObjectProperty
sub property of: html link to
comment: external link to ChemSpider.

link to cas
type: ObjectProperty
sub property of: html link to
comment: external link to CAS.

link to chebi
type: ObjectProperty
sub property of: html link to
comment: external link to ChEBI.

link to mesh
type: ObjectProperty
sub property of: html link to
comment: external link to MeSH.

link to chemidplus
type: ObjectProperty
sub property of: html link to
comment: external link to ChemIDplus.

link to chembl
type: ObjectProperty
sub property of: html link to
comment: external link to ChEMBL.

link to bindingdb
type: ObjectProperty
sub property of: html link to
comment: external link to BindingDB.

link to drugbank
type: ObjectProperty
sub property of: html link to
comment: external link to DrugBank.

link to chemdb
type: ObjectProperty
sub property of: html link to
comment: external link to ChemDB.

datablock
type: Class
comment: The datablock class holds all categories of PDB data.
subclass of: Class
  intersection of: Restriction
    on property: array_dataCategory
    min cardinality: 0
  intersection of: Restriction
    on property: array_dataCategory
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensitiesCategory
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensitiesCategory
    max cardinality: 1
  intersection of: Restriction
    on property: array_structureCategory
    min cardinality: 0
  intersection of: Restriction
    on property: array_structureCategory
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_listCategory
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_listCategory
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axisCategory
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axisCategory
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_sectionCategory
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_sectionCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_siteCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_siteCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotropCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotropCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sitesCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sitesCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_altCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_altCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt_ensCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt_ensCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt_genCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt_genCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_footnoteCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_footnoteCategory
    max cardinality: 1
  intersection of: Restriction
    on property: atom_typeCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_typeCategory
    max cardinality: 1
  intersection of: Restriction
    on property: auditCategory
    min cardinality: 0
  intersection of: Restriction
    on property: auditCategory
    max cardinality: 1
  intersection of: Restriction
    on property: audit_authorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_authorCategory
    max cardinality: 1
  intersection of: Restriction
    on property: audit_conformCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_conformCategory
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_authorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_authorCategory
    max cardinality: 1
  intersection of: Restriction
    on property: audit_linkCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_linkCategory
    max cardinality: 1
  intersection of: Restriction
    on property: cellCategory
    min cardinality: 0
  intersection of: Restriction
    on property: cellCategory
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurementCategory
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurementCategory
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_reflnCategory
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement_reflnCategory
    max cardinality: 1
  intersection of: Restriction
    on property: chem_compCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_compCategory
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angleCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angleCategory
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atomCategory
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bondCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_bondCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp chirCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp chirCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp chir atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp chir atomCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp linkCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp linkCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp planeCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp planeCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp plane atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp plane atomCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp torCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp torCategory
    max cardinality: 1
  intersection of: Restriction
    on property: has chem comp tor valueCategory
    min cardinality: 0
  intersection of: Restriction
    on property: has chem comp tor valueCategory
    max cardinality: 1

datablockName
type: DatatypeProperty
domain: datablock
range: string
comment: PDBML Schema translated from the PDBx/mmCIF Dictionary v5.406: http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic

hasCategory
type: InverseFunctionalProperty
comment: Abstract property pointing to category.
domain: datablock

hasCategoryElement
type: InverseFunctionalProperty
comment: Abstract property pointing to category element.

link_to_datablock
type: ObjectProperty
comment: Link to the base datablock of category elements.
domain: CategoryElement
range: datablock

array dataCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: array_dataCategory
    min cardinality: 0

array_data
type: Class
comment: Data items in the ARRAY_DATA category are the containers for the array data items described in the category ARRAY_STRUCTURE. It is recognized that the data in this category need to be used in two distinct ways. During a data collection the lack of ancillary data and timing constraints in processing data may dictate the need to make a 'miniCBF', nothing more than an essential minimum of information to record the results of the data collection. In that case it is proper to use the ARRAY_DATA category as a container for just a single image and a compacted, beamline-dependent list of data collection parameter values. In such a case, only the tags '_array_data.header_convention', '_array_data.header_contents' and '_array_data.data' need be populated. For full processing and archiving, most of the tags in this dictionary will need to be populated. Example 1. This example shows two binary data blocks. The first one was compressed by the CBF_CANONICAL compression algorithm and is presented as hexadecimal data. The first character 'H' on the data lines means hexadecimal. It could have been 'O' for octal or 'D' for decimal. The second character on the line shows the number of bytes in each word (in this case '4'), which then requires eight hexadecimal digits per word. The third character gives the order of octets within a word, in this case '<' for the ordering 4321 (i.e. 'big-endian'). Alternatively, the character '>' could have been used for the ordering 1234 (i.e. 'little-endian'). The block has a 'message digest' to check the integrity of the data. The second block is similar, but uses CBF_PACKED compression and BASE64 encoding. Note that the size and the digest are different. <PDBx:array_dataCategory> <PDBx:array_data array_id="image_1" binary_id="1"> <PDBx:data> --CIF-BINARY-FORMAT-SECTION-- Content-Type: application/octet-stream; conversions="X-CBF_CANONICAL" Content-Transfer-Encoding: X-BASE16 X-Binary-Size: 3927126 X-Binary-ID: 1 Content-MD5: u2sTJEovAHkmkDjPi+gWsg==…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: array_data.data
    min cardinality: 1
  intersection of: Restriction
    on property: array_data.data
    max cardinality: 1
  intersection of: Restriction
    on property: array_data.external_data_id
    min cardinality: 0
  intersection of: Restriction
    on property: array_data.external_data_id
    max cardinality: 1
  intersection of: Restriction
    on property: array_data.header_contents
    min cardinality: 0
  intersection of: Restriction
    on property: array_data.header_contents
    max cardinality: 1
  intersection of: Restriction
    on property: array_data.header_convention
    min cardinality: 0
  intersection of: Restriction
    on property: array_data.header_convention
    max cardinality: 1
  intersection of: Restriction
    on property: array_data.array_id
    cardinality: 1
  intersection of: Restriction
    on property: array_data.binary_id
    cardinality: 1

array_dataCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder array_dataCategory.
sub property of: hasCategory

array_dataCategory
type: InverseFunctionalProperty
comment: This property indicates that array_dataCategory. has a category array_data.
sub property of: hasCategoryElement
domain: array dataCategory
range: array_data

array_dataItem
type: DatatypeProperty
comment: Abstract datatype property for array_data items.
sub property of: categoryItem
domain: array_data

reference_to_array_data
type: ObjectProperty
comment: cross-reference to array_data.
sub property of: reference to
domain: array_data

referenced_by_array_data
type: ObjectProperty
comment: cross-reference from array_data.
sub property of: referenced by
range: array_data

array_data.data
type: DatatypeProperty
sub property of: array_dataItem
range: string
comment: The value of attribute data in category array_data contains the array data encapsulated in a STAR string. The value of this item is required unless a value is given for attribute external_data_id in category array_data instead, in which case, a null value of '.' should be given here. The representation used is a variant on the Multipurpose Internet Mail Extensions (MIME) specified in RFC 2045-2049 by N. Freed et al. The boundary delimiter used in writing an imgCIF or CBF is \n--CIF-BINARY-FORMAT-SECTION-- (including the required initial \n--, where \n represents the system newline character(s)). The Content-Type may be any of the discrete types permitted in RFC 2045; 'application/octet-stream' is recommended for diffraction images in the ARRAY_DATA category. Note: When appropriate in other categories, e.g. for photographs of crystals, more precise types, such as 'image/jpeg', 'image/tiff', 'image/png', etc. should be used. If an octet stream was compressed, the compression should be specified by the parameter conversions="X-CBF_PACKED" or the parameter conversions="X-CBF_CANONICAL" or the parameter conversions="X-CBF_BYTE_OFFSET" or the parameter conversions="X-CBF_BACKGROUND_OFFSET_DELTA" If the parameter conversions="X-CBF_PACKED" is given it may be further modified with the parameters uncorrelated_sections or flat (e.g. conversions="X-CBF_PACKED flat"). In such cases the attribute compression_type_flag in category array_structure should also be present with the corresponding value. If the "uncorrelated_sections" parameter is given, each section will be compressed without using the prior section for averaging. If the "flat" parameter is given, each image will be treated as one long row. Note that X-CBF_CANONICAL and X-CBF_PACKED are slower but more efficient compressions than the others. The X-CBF_BYTE_OFFSET compression is a good compromise between speed and efficiency for ordinary diffraction images. The X-CBF_BACKGROUND_OFFSET_DELTA compression is oriented towa…

array_data.external_data_id
type: DatatypeProperty
sub property of: array_dataItem
range: string
comment: This item is a pointer to attribute id in category array_data_external_data in the ARRAY_DATA_EXTERNAL_DATA category. If not given, then the actual array data should be specified as the value of attribute data in category array_data. If both values are given, the value on attribute data in category array_data takes precedence, and a warning of a possible conflict should be issued.

array_data.header_contents
type: DatatypeProperty
sub property of: array_dataItem
range: string
comment: This item is a text field for use in minimal CBF files to carry essential header information to be kept with image data in attribute data in category array_data when the tags that normally carry the structured metadata for the image have not been populated. Normally this data item should not appear when the full set of tags has been populated and attribute details in category diffrn_data_frame appears.

array_data.header_convention
type: DatatypeProperty
sub property of: array_dataItem
range: string
comment: This item is an identifier for the convention followed in constructing the contents of attribute header_contents in category array_data The permitted values are of an image creator identifier followed by an underscore and a version string. To avoid confusion about conventions, all creator identifiers should be registered with the IUCr and the conventions for all identifiers and versions should be posted on the MEDSBIO.org web site.

array_data.array_id
type: DatatypeProperty
sub property of: array_dataItem
range: string
comment: This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category. If not given, it defaults to 1.

array_data.binary_id
type: DatatypeProperty
sub property of: array_dataItem
range: int
comment: This item is an integer identifier which, along with attribute array_id in category array_data, should uniquely identify the particular block of array data. If attribute binary_id in category array_data is not explicitly given, it defaults to 1. The value of attribute binary_id in category array_data distinguishes among multiple sets of data with the same array structure. If the MIME header of the data array specifies a value for X-Binary-ID, the value of attribute binary_id in category array_data should be equal to the value given for X-Binary-ID.

array intensitiesCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: array_intensitiesCategory
    min cardinality: 0

array_intensities
type: Class
comment: Data items in the ARRAY_INTENSITIES category record the information required to recover the intensity data from the set of data values stored in the ARRAY_DATA category. The detector may have a complex relationship between the raw intensity values and the number of incident photons. In most cases, the number stored in the final array will have a simple linear relationship to the actual number of incident photons, given by attribute gain in category array_intensities. If raw, uncorrected values are presented (e.g. for calibration experiments), the value of attribute linearity in category array_intensities will be 'raw' and attribute gain in category array_intensities will not be used. Example 1 <PDBx:array_intensitiesCategory> <PDBx:array_intensities array_id="image_1"> <PDBx:gain>1.2</PDBx:gain> <PDBx:linearity>linear</PDBx:linearity> <PDBx:overload>655535</PDBx:overload> <PDBx:pixel_binning_method>hardware</PDBx:pixel_binning_method> <PDBx:pixel_fast_bin_size>2</PDBx:pixel_fast_bin_size> <PDBx:pixel_slow_bin_size>2</PDBx:pixel_slow_bin_size> <PDBx:undefined_value>0</PDBx:undefined_value> </PDBx:array_intensities> </PDBx:array_intensitiesCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: array_intensities.details
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.details
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.gain
    min cardinality: 1
  intersection of: Restriction
    on property: array_intensities.gain
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.gain_esd
    min cardinality: 1
  intersection of: Restriction
    on property: array_intensities.gain_esd
    max cardinality: 1
  intersection of: Restriction
    on property: array intensities.linearity
    min cardinality: 1
  intersection of: Restriction
    on property: array intensities.linearity
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.offset
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.offset
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.overload
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.overload
    max cardinality: 1
  intersection of: Restriction
    on property: array intensities.pixel binning method
    min cardinality: 0
  intersection of: Restriction
    on property: array intensities.pixel binning method
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.pixel_fast_bin_size
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.pixel_fast_bin_size
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.pixel_slow_bin_size
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.pixel_slow_bin_size
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.scaling
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.scaling
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.undefined_value
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.undefined_value
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.underload
    min cardinality: 0
  intersection of: Restriction
    on property: array_intensities.underload
    max cardinality: 1
  intersection of: Restriction
    on property: array_intensities.array_id
    cardinality: 1
  intersection of: Restriction
    on property: array_intensities.binary_id
    cardinality: 1

array_intensitiesCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder array_intensitiesCategory.
sub property of: hasCategory

array_intensitiesCategory
type: InverseFunctionalProperty
comment: This property indicates that array_intensitiesCategory. has a category array_intensities.
sub property of: hasCategoryElement
domain: array intensitiesCategory
range: array_intensities

array_intensitiesItem
type: DatatypeProperty
comment: Abstract datatype property for array_intensities items.
sub property of: categoryItem
domain: array_intensities

reference_to_array_intensities
type: ObjectProperty
comment: cross-reference to array_intensities.
sub property of: reference to
domain: array_intensities

referenced_by_array_intensities
type: ObjectProperty
comment: cross-reference from array_intensities.
sub property of: referenced by
range: array_intensities

array_intensities.details
type: DatatypeProperty
sub property of: array_intensitiesItem
range: string
comment: A description of special aspects of the calculation of array intensities. Gain_setting: low gain (vrf = -0.300)

array_intensities.gain
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: Detector 'gain'. The factor by which linearized intensity count values should be divided to produce true photon counts.

array_intensities.gain_esd
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: The standard uncertainty (estimated standard deviation, e.s.d.) of detector 'gain'.

array intensities.linearity
type: DatatypeProperty
sub property of: array_intensitiesItem
domain: array_intensities
range: DataRange
  one of: linear
  one of: offset
  one of: scaling
  one of: scaling_offset
  one of: sqrt_scaled
  one of: logarithmic_scaled
  one of: raw
comment: The intensity linearity scaling method used to convert from the raw intensity to the stored element value: 'linear' is linear. 'offset' means that the value defined by attribute offset in category array_intensities should be added to each element value. 'scaling' means that the value defined by attribute scaling in category array_intensities should be multiplied with each element value. 'scaling_offset' is the combination of the two previous cases, with the scale factor applied before the offset value. 'sqrt_scaled' means that the square root of raw intensities multiplied by attribute scaling in category array_intensities is calculated and stored, perhaps rounded to the nearest integer. Thus, linearization involves dividing the stored values by attribute scaling in category array_intensities and squaring the result. 'logarithmic_scaled' means that the logarithm base 10 of raw intensities multiplied by attribute scaling in category array_intensities is calculated and stored, perhaps rounded to the nearest integer. Thus, linearization involves dividing the stored values by attribute scaling in category array_intensities and calculating 10 to the power of this number. 'raw' means that the data are a set of raw values straight from the detector.

array_intensities.offset
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: Offset value to add to array element values in the manner described by the item attribute linearity in category array_intensities.

array_intensities.overload
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: The saturation intensity level for this data array, i.e. the value above which correct intensities may not be recorded. The valid pixel values are those less than attribute overload in category array_intensities and greater than or equal to attribute underload in category array_intensities

array intensities.pixel binning method
type: DatatypeProperty
sub property of: array_intensitiesItem
domain: array_intensities
range: DataRange
  one of: hardware
  one of: software
  one of: combined
  one of: none
  one of: unspecified
comment: The value of attribute pixel_binning_method in category array_intensities specifies the method used to derive array elements from multiple pixels.

array_intensities.pixel_fast_bin_size
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: The value of attribute pixel_fast_bin_size in category array_intensities specifies the number of pixels that compose one element in the direction of the most rapidly varying array dimension. Typical values are 1, 2, 4 or 8. When there is 1 pixel per array element in both directions, the value given for attribute pixel_binning_method in category array_intensities normally should be 'none'. It is specified as a float to allow for binning algorithms that create array elements that are not integer multiples of the detector pixel size.

array_intensities.pixel_slow_bin_size
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: The value of attribute pixel_slow_bin_size in category array_intensities specifies the number of pixels that compose one element in the direction of the second most rapidly varying array dimension. Typical values are 1, 2, 4 or 8. When there is 1 pixel per array element in both directions, the value given for attribute pixel_binning_method in category array_intensities normally should be 'none'. It is specified as a float to allow for binning algorithms that create array elements that are not integer multiples of the detector pixel size.

array_intensities.scaling
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: Multiplicative scaling value to be applied to array data in the manner described by the item attribute linearity in category array_intensities.

array_intensities.undefined_value
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: A value to be substituted for undefined values in the data array.

array_intensities.underload
type: DatatypeProperty
sub property of: array_intensitiesItem
range: decimal
comment: The lowest value at which pixels for this detector are measured. The valid pixel values are those less than attribute overload in category array_intensities and greater than or equal to attribute underload in category array_intensities

array_intensities.array_id
type: DatatypeProperty
sub property of: array_intensitiesItem
range: string
comment: This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category.

array_intensities.binary_id
type: DatatypeProperty
sub property of: array_intensitiesItem
range: int
comment: This item is a pointer to attribute binary_id in category array_data in the ARRAY_DATA category.

array structureCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: array_structureCategory
    min cardinality: 0

array_structure
type: Class
comment: Data items in the ARRAY_STRUCTURE category record the organization and encoding of array data that may be stored in the ARRAY_DATA category. Example 1. <PDBx:array_structureCategory> <PDBx:array_structure id="image_1"> <PDBx:byte_order>little_endian</PDBx:byte_order> <PDBx:compression_type>none</PDBx:compression_type> <PDBx:encoding_type>unsigned 16-bit integer</PDBx:encoding_type> </PDBx:array_structure> </PDBx:array_structureCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: array structure.byte order
    min cardinality: 1
  intersection of: Restriction
    on property: array structure.byte order
    max cardinality: 1
  intersection of: Restriction
    on property: array structure.compression type
    min cardinality: 0
  intersection of: Restriction
    on property: array structure.compression type
    max cardinality: 1
  intersection of: Restriction
    on property: array structure.compression type flag
    min cardinality: 0
  intersection of: Restriction
    on property: array structure.compression type flag
    max cardinality: 1
  intersection of: Restriction
    on property: array structure.encoding type
    min cardinality: 1
  intersection of: Restriction
    on property: array structure.encoding type
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure.id
    cardinality: 1

array_structureCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder array_structureCategory.
sub property of: hasCategory

array_structureCategory
type: InverseFunctionalProperty
comment: This property indicates that array_structureCategory. has a category array_structure.
sub property of: hasCategoryElement
domain: array structureCategory
range: array_structure

array_structureItem
type: DatatypeProperty
comment: Abstract datatype property for array_structure items.
sub property of: categoryItem
domain: array_structure

reference_to_array_structure
type: ObjectProperty
comment: cross-reference to array_structure.
sub property of: reference to
domain: array_structure

referenced_by_array_structure
type: ObjectProperty
comment: cross-reference from array_structure.
sub property of: referenced by
range: array_structure

array structure.byte order
type: DatatypeProperty
sub property of: array_structureItem
domain: array_structure
range: DataRange
  one of: big_endian
  one of: little_endian
comment: The order of bytes for integer values which require more than 1 byte. (IBM-PCs and compatibles, and DEC VAXs use low-byte-first ordered integers, whereas Hewlett Packard 700 series, Sun-4 and Silicon Graphics use high-byte-first ordered integers. DEC Alphas can produce/use either depending on a compiler switch.)

array structure.compression type
type: DatatypeProperty
sub property of: array_structureItem
domain: array_structure
range: DataRange
  one of: byte_offset
  one of: canonical
  one of: nibble_offset
  one of: none
  one of: packed
  one of: packed_v2
comment: Type of data-compression method used to compress the array data.

array structure.compression type flag
type: DatatypeProperty
sub property of: array_structureItem
domain: array_structure
range: DataRange
  one of: uncorrelated_sections
  one of: flat
comment: Flags modifying the type of data-compression method used to compress the arraydata.

array structure.encoding type
type: DatatypeProperty
sub property of: array_structureItem
domain: array_structure
range: DataRange
  one of: unsigned 1-bit integer
  one of: unsigned 8-bit integer
  one of: signed 8-bit integer
  one of: unsigned 16-bit integer
  one of: signed 16-bit integer
  one of: unsigned 32-bit integer
  one of: signed 32-bit integer
  one of: signed 32-bit real IEEE
  one of: signed 64-bit real IEEE
  one of: signed 32-bit complex IEEE
comment: Data encoding of a single element of array data. The type 'unsigned 1-bit integer' is used for packed Boolean arrays for masks. Each element of the array corresponds to a single bit packed in unsigned 8-bit data. In several cases, the IEEE format is referenced. See IEEE Standard 754-1985 (IEEE, 1985). Reference: IEEE (1985). IEEE Standard for Binary Floating-Point Arithmetic. ANSI/IEEE Std 754-1985. New York: Institute of Electrical and Electronics Engineers.

array_structure.id
type: DatatypeProperty
sub property of: array_structureItem
range: string
comment: The value of attribute id in category array_structure must uniquely identify each item of array data. This item has been made implicit and given a default value of 1 as a convenience in writing miniCBF files. Normally an explicit name with useful content should be used.

array structure listCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: array_structure_listCategory
    min cardinality: 0

array_structure_list
type: Class
comment: Data items in the ARRAY_STRUCTURE_LIST category record the size and organization of each array dimension. The relationship to physical axes may be given. Example 1. An image array of 1300 x 1200 elements. The raster order of the image is left to right (increasing) in the first dimension and bottom to top (decreasing) in the second dimension. <PDBx:array_structure_listCategory> <PDBx:array_structure_list array_id="image_1" index="1"> <PDBx:axis_set_id>ELEMENT_X</PDBx:axis_set_id> <PDBx:dimension>1300</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>1</PDBx:precedence> </PDBx:array_structure_list> <PDBx:array_structure_list array_id="image_1" index="2"> <PDBx:axis_set_id>ELEMENY_Y</PDBx:axis_set_id> <PDBx:dimension>1200</PDBx:dimension> <PDBx:direction>decreasing</PDBx:direction> <PDBx:precedence>2</PDBx:precedence> </PDBx:array_structure_list> </PDBx:array_structure_listCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: array_structure_list.array_section_id
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list.array_section_id
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.axis_set_id
    min cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.axis_set_id
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.dimension
    min cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.dimension
    max cardinality: 1
  intersection of: Restriction
    on property: array structure list.direction
    min cardinality: 1
  intersection of: Restriction
    on property: array structure list.direction
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.precedence
    min cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.precedence
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.array_id
    cardinality: 1
  intersection of: Restriction
    on property: array_structure_list.index
    cardinality: 1

array_structure_listCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder array_structure_listCategory.
sub property of: hasCategory

array_structure_listCategory
type: InverseFunctionalProperty
comment: This property indicates that array_structure_listCategory. has a category array_structure_list.
sub property of: hasCategoryElement
domain: array structure listCategory
range: array_structure_list

array_structure_listItem
type: DatatypeProperty
comment: Abstract datatype property for array_structure_list items.
sub property of: categoryItem
domain: array_structure_list

reference_to_array_structure_list
type: ObjectProperty
comment: cross-reference to array_structure_list.
sub property of: reference to
domain: array_structure_list

referenced_by_array_structure_list
type: ObjectProperty
comment: cross-reference from array_structure_list.
sub property of: referenced by
range: array_structure_list

array_structure_list.array_section_id
type: DatatypeProperty
sub property of: array_structure_listItem
range: string
comment: This item is a pointer to attribute id in category array_structure_list_section in the ARRAY_STRUCTURE_LIST_SECTION category.

array_structure_list.axis_set_id
type: DatatypeProperty
sub property of: array_structure_listItem
range: string
comment: This is a descriptor for the physical axis or set of axes corresponding to an array index. This data item is related to the axes of the detector itself given in DIFFRN_DETECTOR_AXIS, but usually differs in that the axes in this category are the axes of the coordinate system of reported data points, while the axes in DIFFRN_DETECTOR_AXIS are the physical axes of the detector describing the 'poise' of the detector as an overall physical object. If there is only one axis in the set, the identifier of that axis should be used as the identifier of the set.

array_structure_list.dimension
type: DatatypeProperty
sub property of: array_structure_listItem
range: int
comment: The number of elements stored in the array structure in this dimension.

array structure list.direction
type: DatatypeProperty
sub property of: array_structure_listItem
domain: array_structure_list
range: DataRange
  one of: increasing
  one of: decreasing
comment: Identifies the direction in which this array index changes.

array_structure_list.precedence
type: DatatypeProperty
sub property of: array_structure_listItem
range: int
comment: Identifies the rank order in which this array index changes with respect to other array indices. The precedence of 1 indicates the index which changes fastest.

array_structure_list.array_id
type: DatatypeProperty
sub property of: array_structure_listItem
range: string
comment: This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category.

array_structure_list.index
type: DatatypeProperty
sub property of: array_structure_listItem
range: int
comment: Identifies the one-based index of the row or column in the array structure.

array structure list axisCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: array_structure_list_axisCategory
    min cardinality: 0

array_structure_list_axis
type: Class
comment: Data items in the ARRAY_STRUCTURE_LIST_AXIS category describe the physical settings of sets of axes for the centres of pixels that correspond to data points described in the ARRAY_STRUCTURE_LIST category. In the simplest cases, the physical increments of a single axis correspond to the increments of a single array index. More complex organizations, e.g. spiral scans, may require coupled motions along multiple axes. Note that a spiral scan uses two coupled axes: one for the angular direction and one for the radial direction. This differs from a cylindrical scan for which the two axes are not coupled into one set. Axes may be specified either for an entire array or for just a section of an array.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: array_structure_list_axis.angle
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.angle
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.angle_increment
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.angle_increment
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.angular_pitch
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.angular_pitch
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.displacement
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.displacement
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.displacement_increment
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.displacement_increment
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.fract_displacement
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.fract_displacement
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.fract_displacement_increment
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.fract_displacement_increment
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.radial_pitch
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.radial_pitch
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.reference_angle
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.reference_angle
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.reference_displacement
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_axis.reference_displacement
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.axis_id
    cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_axis.axis_set_id
    cardinality: 1

array_structure_list_axisCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder array_structure_list_axisCategory.
sub property of: hasCategory

array_structure_list_axisCategory
type: InverseFunctionalProperty
comment: This property indicates that array_structure_list_axisCategory. has a category array_structure_list_axis.
sub property of: hasCategoryElement
domain: array structure list axisCategory
range: array_structure_list_axis

array_structure_list_axisItem
type: DatatypeProperty
comment: Abstract datatype property for array_structure_list_axis items.
sub property of: categoryItem
domain: array_structure_list_axis

reference_to_array_structure_list_axis
type: ObjectProperty
comment: cross-reference to array_structure_list_axis.
sub property of: reference to
domain: array_structure_list_axis

referenced_by_array_structure_list_axis
type: ObjectProperty
comment: cross-reference from array_structure_list_axis.
sub property of: referenced by
range: array_structure_list_axis

array_structure_list_axis.angle
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The setting of the specified axis in degrees for the first data point of the array index with the corresponding value of attribute axis_set_id in category array_structure_list. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value.

array_structure_list_axis.angle_increment
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The pixel-centre-to-pixel-centre increment in the angular setting of the specified axis in degrees. This is not meaningful in the case of 'constant velocity' spiral scans and should not be specified for this case. See attribute angular_pitch in category array_structure_list_axis.

array_structure_list_axis.angular_pitch
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The pixel-centre-to-pixel-centre distance for a one-step change in the setting of the specified axis in millimetres. This is meaningful only for 'constant velocity' spiral scans or for uncoupled angular scans at a constant radius (cylindrical scans) and should not be specified for cases in which the angle between pixels (rather than the distance between pixels) is uniform. See attribute angle_increment in category array_structure_list_axis.

array_structure_list_axis.displacement
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The setting of the specified axis in millimetres for the first data point of the array index with the corresponding value of attribute axis_set_id in category array_structure_list. If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value.

array_structure_list_axis.displacement_increment
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The pixel-centre-to-pixel-centre increment for the displacement setting of the specified axis in millimetres.

array_structure_list_axis.fract_displacement
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The setting of the specified axis as a decimal fraction of the axis unit vector for the first data point of the array index with the corresponding value of attribute axis_set_id. in category array_structure_list If the index is specified as 'increasing', this will be the centre of the pixel with index value 1. If the index is specified as 'decreasing', this will be the centre of the pixel with maximum index value.

array_structure_list_axis.fract_displacement_increment
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The pixel-centre-to-pixel-centre increment for the displacement setting of the specified axis as a decimal fraction of the axis unit vector.

array_structure_list_axis.radial_pitch
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The radial distance from one 'cylinder' of pixels to the next in millimetres. If the scan is a 'constant velocity' scan with differing angular displacements between pixels, the value of this item may differ significantly from the value of attribute displacement_increment in category array_structure_list_axis.

array_structure_list_axis.reference_angle
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The value of attribute reference_angle in category array_structure_list_axis specifies the setting of the angle of this axis used for determining a reference beam centre and a reference detector distance. It is normally expected to be identical to the value of attribute angle in category array_structure_list_axis.

array_structure_list_axis.reference_displacement
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: decimal
comment: The value of attribute reference_displacement in category array_structure_list_axis specifies the setting of the displacement of this axis used for determining a reference beam centre and a reference detector distance. It is normally expected to be identical to the value of attribute displacement in category array_structure_list_axis.

array_structure_list_axis.axis_id
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: string
comment: The value of this data item is the identifier of one of the axes in the set of axes for which settings are being specified. Multiple axes may be specified for the same value of attribute axis_set_id. in category array_structure_list_axis This item is a pointer to attribute id in category axis in the AXIS category.

array_structure_list_axis.axis_set_id
type: DatatypeProperty
sub property of: array_structure_list_axisItem
range: string
comment: The value of this data item is the identifier of the set of axes for which axis settings are being specified. Multiple axes may be specified for the same value of attribute axis_set_id. in category array_structure_list_axis This item is a pointer to attribute axis_set_id in category array_structure_list in the ARRAY_STRUCTURE_LIST category. If this item is not specified, it defaults to the corresponding axis identifier.

array structure list sectionCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: array_structure_list_sectionCategory
    min cardinality: 0

array_structure_list_section
type: Class
comment: Data items in the ARRAY_STRUCTURE_LIST_SECTION category identify the dimension-by-dimension start, end and stride of each section of an array that is to be referenced. For any array with identifier ARRAYID, array section ids of the form ARRAYID(start1:end1:stride1,start2:end2:stride2, ...) are defined by default. For the given index, the elements in the section are of indices: attribute start, in category array_structure_list_section _array_structure_list_section.start + _array_structure_list_section.stride, attribute start in category array_structure_list_section + 2*_array_structure_list_section.stride, ... stopping either when the indices leave the limits of the indices of that dimension or [min(_array_structure_list_section.start, attribute end), in category array_structure_list_section max(_array_structure_list_section.start, attribute end)]. in category array_structure_list_section The ordering of these elements is determined by the overall ordering of attribute array_id in category array_structure_list_section and not by the ordering implied by the stride. Example 1. An image array, myarray, of 1300 x 1200 elements, and 700 frames is defined in ARRAY_STRUCTURE_LIST, and the array section identifier "myarray(101:1200,101:1100,1:700:10)" is explicitly defined taking every 10th frame and removing a 100 pixel border. Note that even though the slow index high is 700, the last frame that will actually be included is only 691. <PDBx:array_structure_listCategory> <PDBx:array_structure_list array_id="myarray" index="1"> <PDBx:axis_set_id>ELEMENT_X</PDBx:axis_set_id> <PDBx:dimension>1300</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>1</PDBx:precedence> </PDBx:array_structure_list> <PDBx:array_structure_list array_id="myarray" index="2"> <PDBx:axis_set_id>ELEMENT_Y</PDBx:axis_set_id> <PDBx:dimension>1200</PDBx:dimension> <PDBx:direction>increasing</PDBx:direction> <PDBx:precedence>2</PDBx:precedence> </PDBx:array_structure_list> <PDBx:arr…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: array_structure_list_section.end
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_section.end
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_section.start
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_section.start
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_section.stride
    min cardinality: 0
  intersection of: Restriction
    on property: array_structure_list_section.stride
    max cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_section.array_id
    cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_section.id
    cardinality: 1
  intersection of: Restriction
    on property: array_structure_list_section.index
    cardinality: 1

array_structure_list_sectionCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder array_structure_list_sectionCategory.
sub property of: hasCategory

array_structure_list_sectionCategory
type: InverseFunctionalProperty
comment: This property indicates that array_structure_list_sectionCategory. has a category array_structure_list_section.
sub property of: hasCategoryElement
domain: array structure list sectionCategory
range: array_structure_list_section

array_structure_list_sectionItem
type: DatatypeProperty
comment: Abstract datatype property for array_structure_list_section items.
sub property of: categoryItem
domain: array_structure_list_section

reference_to_array_structure_list_section
type: ObjectProperty
comment: cross-reference to array_structure_list_section.
sub property of: reference to
domain: array_structure_list_section

referenced_by_array_structure_list_section
type: ObjectProperty
comment: cross-reference from array_structure_list_section.
sub property of: referenced by
range: array_structure_list_section

array_structure_list_section.end
type: DatatypeProperty
sub property of: array_structure_list_sectionItem
range: int
comment: Identifies the ending ordinal, numbered from 1, for an array element of index attribute index in category array_structure_list_section in the section. The value defaults to the dimension for index attribute index in category array_structure_list_section of the array. Note that this agrees with the Fortran convention, rather than the Python convention in that, if compatible with the stride, the end element is included in the section as in Fortran, rather than being one beyond the section as in Python.

array_structure_list_section.start
type: DatatypeProperty
sub property of: array_structure_list_sectionItem
range: int
comment: Identifies the starting ordinal, numbered from 1, for an array element of index attribute index in category array_structure_list_section in the section. The value defaults to 1. For the given index, the elements in the section are of indices: attribute start, in category array_structure_list_section attribute start in category array_structure_list_section + attribute stride, in category array_structure_list_section attribute start in category array_structure_list_section + 2*_array_structure_list_section.stride, ... stopping either when the indices leave the limits of the indices of that dimension or [min(_array_structure_list_section.start, attribute end in category array_structure_list_section ), max(_array_structure_list_section.start, attribute end in category array_structure_list_section )]. The ordering of these elements is determined by the overall ordering of attribute array_id in category array_structure_list_section and not by the ordering implied by the stride.

array_structure_list_section.stride
type: DatatypeProperty
sub property of: array_structure_list_sectionItem
range: int
comment: Identifies the incremental steps to be taken when moving element to element in the section in that particular dimension. The value of attribute stride in category array_structure_list_section may be positive or negative. If the stride is zero, the section is just defined by attribute start in category array_structure_list_section.

array_structure_list_section.array_id
type: DatatypeProperty
sub property of: array_structure_list_sectionItem
range: string
comment: This item is a pointer to attribute id in category array_structure in the ARRAY_STRUCTURE category.

array_structure_list_section.id
type: DatatypeProperty
sub property of: array_structure_list_sectionItem
range: string
comment: Uniquely identifies the array section chosen. To avoid confusion array section IDs that contain parentheses should conform to the default syntax ARRAYID(start1:end1:stride1,start2:end2:stride2, ...)

array_structure_list_section.index
type: DatatypeProperty
sub property of: array_structure_list_sectionItem
range: int
comment: This item is a pointer to attribute index in category array_structure_list in the ARRAY_STRUCTURE_LIST category. Identifies the one-based index of the row, column, sheet ... the ARRAY_STRUCTURE_LIST category. For a multidimensional array, a value must be explicitly given. If an index is omitted from a section then all elements for that index are assumed to be included in the section.

atom siteCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_siteCategory
    min cardinality: 0

atom_site
type: Class
comment: Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category. wwPDB recommends wwPDB-assigned residue number, residue ID, and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and attribute auth_asym_id in category atom_site, respectively, to be used for publication materials. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_siteCategory> <PDBx:atom_site id="1"> <PDBx:B_iso_or_equiv>17.93</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.369</PDBx:Cartn_x> <PDBx:Cartn_y>30.691</PDBx:Cartn_y> <PDBx:Cartn_z>11.795</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>N</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="2"> <PDBx:B_iso_or_equiv>17.75</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.970</PDBx:Cartn_x> <PDBx:Cartn_y>31.965</PDBx:Cartn_y> <PDBx:Cartn_z>12.332</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id xsi:nil="true" /> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id xsi:nil="true" /> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CA</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="3"> <PDBx:B_iso_or_equiv>17.83</PDBx:B_iso_or…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_x
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_x
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_x_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_x_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_y
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_y
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_y_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_y_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_z
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_z
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_z_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_z_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Wyckoff_symbol
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Wyckoff_symbol
    max cardinality: 1
  intersection of: Restriction
    on property: atom site.adp type
    min cardinality: 0
  intersection of: Restriction
    on property: atom site.adp type
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B11_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B11_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B12
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B12
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B12_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B12_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B13
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B13
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B13_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B13_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B22
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B22
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B22_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B22_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B23
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B23
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B23_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B23_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B33
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B33
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B33_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B33_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U11_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U11_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U12
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U12
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U12_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U12_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U13
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U13
    max cardinality: 1

atom_siteCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_siteCategory.
sub property of: hasCategory

atom_siteCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_siteCategory. has a category atom_site.
sub property of: hasCategoryElement
domain: atom siteCategory
range: atom_site

atom_siteItem
type: DatatypeProperty
comment: Abstract datatype property for atom_site items.
sub property of: categoryItem
domain: atom_site

reference_to_atom_site
type: ObjectProperty
comment: cross-reference to atom_site.
sub property of: reference to
domain: atom_site

referenced_by_atom_site
type: ObjectProperty
comment: cross-reference from atom_site.
sub property of: referenced by
range: atom_site

atom_site.B_equiv_geom_mean
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.B_equiv_geom_mean_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B_equiv_geom_mean in category atom_site.

atom_site.B_iso_or_equiv
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. Note - The particular type of ADP stored in this item is qualified by item attribute pdbx_adp_type in category refine.

atom_site.B_iso_or_equiv_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B_iso_or_equiv in category atom_site.

atom_site.Cartn_x
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.

atom_site.Cartn_x_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute Cartn_x in category atom_site.

atom_site.Cartn_y
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.

atom_site.Cartn_y_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute Cartn_y in category atom_site.

atom_site.Cartn_z
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.

atom_site.Cartn_z_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute Cartn_z in category atom_site.

atom_site.U_equiv_geom_mean
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^

atom_site.U_equiv_geom_mean_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U_equiv_geom_mean in category atom_site.

atom_site.U_iso_or_equiv
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.

atom_site.U_iso_or_equiv_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U_iso_or_equiv in category atom_site.

atom_site.Wyckoff_symbol
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002).

atom site.adp type
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: Uani
  one of: Uiso
  one of: Uovl
  one of: Umpe
  one of: Bani
  one of: Biso
  one of: Bovl
comment: A standard code used to describe the type of atomic displacement parameters used for the site.

atom_site.aniso_B11
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B11_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][1] in category atom_site.

atom_site.aniso_B12
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B12_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][2] in category atom_site.

atom_site.aniso_B13
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B13_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][3] in category atom_site.

atom_site.aniso_B22
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B22_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[2][2] in category atom_site.

atom_site.aniso_B23
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B23_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[2][3] in category atom_site.

atom_site.aniso_B33
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B33_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[3][3] in category atom_site.

atom_site.aniso_U11
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U11_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][1] in category atom_site.

atom_site.aniso_U12
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U12_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][2] in category atom_site.

atom_site.aniso_U13
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U13_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][3] in category atom_site.

atom_site.aniso_U22
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U22_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[2][2] in category atom_site.

atom_site.aniso_U23
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U23_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[2][3] in category atom_site.

atom_site.aniso_U33
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U33_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[3][3] in category atom_site.

atom_site.aniso_ratio
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.

atom_site.attached_hydrogens
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given. water oxygen 2 hydroxyl oxygen 1 ammonium nitrogen 4

atom_site.auth_asym_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_asym_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure.

atom_site.auth_atom_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_atom_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure.

atom_site.auth_comp_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_comp_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure.

atom_site.auth_seq_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_seq_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of attribute label_seq_id in category atom_site. The value of attribute label_seq_id in category atom_site is required to be a sequential list of positive integers. The author may assign values to attribute auth_seq_id in category atom_site in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure.

atom_site.calc_attached_atom
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The attribute id in category atom_site of the atom site to which the 'geometry-calculated' atom site is attached.

atom site.calc flag
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: d
  one of: calc
  one of: c
  one of: dum
comment: A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'.

atom_site.chemical_conn_number
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category.

atom_site.constraints
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A description of the constraints applied to parameters at this site during refinement. See also attribute refinement_flags in category atom_site and attribute ls_number_constraints in category refine. pop=1.0-pop(Zn3)

atom_site.details
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A description of special aspects of this site. See also attribute refinement_flags in category atom_site. Ag/Si disordered

atom_site.disorder_assembly
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, attribute disorder_group in category atom_site is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. ***

atom_site.disorder_group
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. ***

atom_site.footnote_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The value of attribute footnote_id in category atom_site must match an ID specified by attribute id in category atom_sites_footnote in the ATOM_SITES_FOOTNOTE list.

atom_site.fract_x
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The x coordinate of the atom-site position specified as a fraction of attribute length_a in category cell.

atom_site.fract_x_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute fract_x in category atom_site.

atom_site.fract_y
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The y coordinate of the atom-site position specified as a fraction of attribute length_b in category cell.

atom_site.fract_y_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute fract_y in category atom_site.

atom_site.fract_z
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The z coordinate of the atom-site position specified as a fraction of attribute length_c in category cell.

atom_site.fract_z_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute fract_z in category atom_site.

atom site.group PDB
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: ATOM
  one of: HETATM
comment: The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.

atom_site.label_alt_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A place holder to indicate alternate conformation. The alternate conformation can be an entire polymer chain, or several residues or partial residue (several atoms within one residue). If an atom is provided in more than one position, then a non-blank alternate location indicator must be used for each of the atomic positions.

atom_site.label_asym_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category.

atom_site.label_atom_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

atom_site.label_comp_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

atom_site.label_entity_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: This data item is a pointer to attribute id in category entity in the ENTITY category.

atom_site.label_seq_id
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category.

atom_site.occupancy
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not exceed 1.0 unless it is a dummy site.

atom_site.occupancy_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute occupancy in category atom_site.

atom_site.pdbx_PDB_atom_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB atom name.

atom_site.pdbx_PDB_ins_code
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB insertion code.

atom_site.pdbx_PDB_model_num
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: PDB model number.

atom_site.pdbx_PDB_residue_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB residue name.

atom_site.pdbx_PDB_residue_no
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB residue number.

atom_site.pdbx_PDB_strand_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB strand id.

atom_site.pdbx_atom_ambiguity
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The optional value of attribute pdbx_atom_ambiguity in category atom_site atoms that differ only by stereochemistry but are not stereospecifically assigned by the experiment. HDx% HDy% H5x H5y

atom_site.pdbx_atom_group
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The ATOM group code used by the NDB.

atom_site.pdbx_auth_alt_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's alternate location identifier.

atom_site.pdbx_auth_asym_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's strand id.

atom_site.pdbx_auth_atom_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's atom name.

atom_site.pdbx_auth_comp_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's residue name.

atom_site.pdbx_auth_seq_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's sequence identifier.

atom_site.pdbx_formal_charge
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1

atom_site.pdbx_group_NDB
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The ATOM group code used by the NDB.

atom_site.pdbx_label_index
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: This data item is an ordinal which identifies distinct chemical components in the atom_site category, both polymeric and non-polymeric.

atom_site.pdbx_label_seq_num
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Sequential residue number used by NDB.

atom_site.pdbx_ncs_dom_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The NCS domain to which the atom position is assigned. The NCS group is defined in category struct_ncs_dom. This item is a reference to attribute id in category struct_ncs_dom.

atom_site.pdbx_not_in_asym
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Will identify with a 'Y' that this strand got generated.

atom_site.pdbx_sifts_xref_db_acc
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The accession code related to the additional external database entry.

atom_site.pdbx_sifts_xref_db_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The name of additional external databases with residue level mapping.

atom_site.pdbx_sifts_xref_db_num
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The sequence position of the external database entry that corresponds to the residue mapping defined by the SIFTS process.

atom_site.pdbx_sifts_xref_db_res
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Describes the residue type of the given UniProt match alanine A arginine R asparagine N aspartic acid D cysteine C glutamine Q glutamic acid E glycine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P selenocysteine U serine S threonine T tryptophan W tyrosine Y valine V pyrrolysine O other X

atom_site.pdbx_struct_group_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The value of attribute pdbx_struct_group_id in category atom_site identifies the group or groups assigned to this atom. This is a reference to the identifier for group definition in category PDBX_STRUCT_GROUP_LIST. Multiple groups identifiers are encoded as a comma separated list. atom assigned to individual group C1 C1 atom assigned to multiple groups C1, C2 and C3 C1,C2,C3

atom_site.pdbx_tls_group_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The TLS group to which the atom position is assigned. The TLS group is defined in category pdbx_refine_tls. This item is a reference to attribute id in category pdbx_refine_tls.

atom site.refinement flags
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: S
  one of: G
  one of: R
  one of: D
  one of: T
  one of: U
  one of: P
comment: A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by attribute refinement_flags_posn in category atom_site, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs.

atom site.refinement flags adp
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: T
  one of: U
  one of: TU
comment: A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.

atom site.refinement flags occupancy
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: P
comment: A code which indicates that refinement restraints or constraints were applied to the occupancy of this site.

atom site.refinement flags posn
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: D
  one of: G
  one of: R
  one of: S
  one of: DG
  one of: DR
  one of: DS
  one of: GR
  one of: GS
  one of: RS
  one of: DGR
  one of: DGS
  one of: DRS
  one of: GRS
  one of: DGRS
comment: A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.

atom_site.restraints
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A description of restraints applied to specific parameters at this site during refinement. See also attribute refinement_flags in category atom_site and attribute ls_number_restraints in category refine. restrained to planar ring

atom_site.symmetry_multiplicity
type: DatatypeProperty
sub property of: atom_siteItem
range: int
comment: The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002).

atom site.thermal displace type
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: Uani
  one of: Uiso
  one of: Uovl
  one of: Umpe
  one of: Bani
  one of: Biso
  one of: Bovl
comment: A standard code used to describe the type of atomic displacement parameters used for the site.

atom_site.type_symbol
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category.

atom_site.id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The value of attribute id in category atom_site must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and attribute label_seq_id in category atom_site. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to attribute id. in category atom_site In general, this aggregate identifier does not uniquely identify an atom site as for non-polymers attribute label_seq_id in category atom_site is '.'. 5 C12 Ca3g28 Fe3+17 H*251 boron2a C_a_phe_83_a_0 Zn_Zn_301_A_0

atom site anisotropCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_site_anisotropCategory
    min cardinality: 0

atom_site_anisotrop
type: Class
comment: Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used. Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. <PDBx:atom_site_anisotropCategory> <PDBx:atom_site_anisotrop id="1"> <PDBx:U11>8642</PDBx:U11> <PDBx:U12>4866</PDBx:U12> <PDBx:U13>7299</PDBx:U13> <PDBx:U22>-342</PDBx:U22> <PDBx:U23>-258</PDBx:U23> <PDBx:U33>-1427</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="2"> <PDBx:U11>5174</PDBx:U11> <PDBx:U12>4871</PDBx:U12> <PDBx:U13>6243</PDBx:U13> <PDBx:U22>-1885</PDBx:U22> <PDBx:U23>-2051</PDBx:U23> <PDBx:U33>-1377</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="3"> <PDBx:U11>6202</PDBx:U11> <PDBx:U12>5020</PDBx:U12> <PDBx:U13>4395</PDBx:U13> <PDBx:U22>-1130</PDBx:U22> <PDBx:U23>-556</PDBx:U23> <PDBx:U33>-632</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="4"> <PDBx:U11>4224</PDBx:U11> <PDBx:U12>4700</PDBx:U12> <PDBx:U13>5046</PDBx:U13> <PDBx:U22>1105</PDBx:U22> <PDBx:U23>-161</PDBx:U23> <PDBx:U33>345</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="5"> <PDBx:U11>8684</PDBx:U11> <PDBx:U12>4688</PDBx:U12> <PDBx:U13>4171</PDBx:U13> <PDBx:U22>-1850</PDBx:U22> <PDBx:U23>-433</PDBx:U23> <PDBx:U33>-292</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="6"> <PDBx:U11>11226</PDBx:U11> <PDBx:U12>5255</PDBx:U12> <PDBx:U13>3532</PDBx:U13> <PDBx:U22>-341</PDBx:U22> <PDBx:U23>2685</PDBx:U23> <PDBx:U33>1328</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="7"> <PDBx:U11>10214</PDBx:U11> <PDBx:U12>2428</PDBx:U1…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_site_anisotrop.B11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.B11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.B11_esd
    min cardinality: 0
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    on property: atom_site_anisotrop.B12_esd
    max cardinality: 1
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  intersection of: Restriction
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    on property: atom_site_anisotrop.B22_esd
    max cardinality: 1
  intersection of: Restriction
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    on property: atom_site_anisotrop.B33_esd
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  intersection of: Restriction
    on property: atom_site_anisotrop.U11
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    on property: atom_site_anisotrop.U12
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    on property: atom_site_anisotrop.U12_esd
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  intersection of: Restriction
    on property: atom_site_anisotrop.U22
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.U22
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.U22_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.U22_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.U23
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.U23
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.U23_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.U23_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.U33
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.U33
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.U33_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.U33_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_atom_name
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_atom_name
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_ins_code
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_ins_code
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_model_num
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_model_num
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_residue_name
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_residue_name
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_residue_no
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_residue_no
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_strand_id
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_PDB_strand_id
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_auth_alt_id
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_auth_alt_id
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_auth_asym_id
    min cardinality: 0
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    on property: atom_site_anisotrop.pdbx_auth_asym_id
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_auth_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.pdbx_auth_atom_id
    max cardinality: 1

atom_site_anisotropCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_site_anisotropCategory.
sub property of: hasCategory

atom_site_anisotropCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_site_anisotropCategory. has a category atom_site_anisotrop.
sub property of: hasCategoryElement
domain: atom site anisotropCategory
range: atom_site_anisotrop

atom_site_anisotropItem
type: DatatypeProperty
comment: Abstract datatype property for atom_site_anisotrop items.
sub property of: categoryItem
domain: atom_site_anisotrop

reference_to_atom_site_anisotrop
type: ObjectProperty
comment: cross-reference to atom_site_anisotrop.
sub property of: reference to
domain: atom_site_anisotrop

referenced_by_atom_site_anisotrop
type: ObjectProperty
comment: cross-reference from atom_site_anisotrop.
sub property of: referenced by
range: atom_site_anisotrop

atom_site_anisotrop.B11
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B11_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[1][1] in category atom_site_anisotrop.

atom_site_anisotrop.B12
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B12_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[1][2] in category atom_site_anisotrop.

atom_site_anisotrop.B13
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B13_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[1][3] in category atom_site_anisotrop.

atom_site_anisotrop.B22
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B22_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[2][2] in category atom_site_anisotrop.

atom_site_anisotrop.B23
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B23_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[2][3] in category atom_site_anisotrop.

atom_site_anisotrop.B33
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B33_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[3][3] in category atom_site_anisotrop.

atom_site_anisotrop.U11
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U11_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[1][1] in category atom_site_anisotrop.

atom_site_anisotrop.U12
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U12_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[1][2] in category atom_site_anisotrop.

atom_site_anisotrop.U13
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U13_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[1][3] in category atom_site_anisotrop.

atom_site_anisotrop.U22
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U22_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[2][2] in category atom_site_anisotrop.

atom_site_anisotrop.U23
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U23_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[2][3] in category atom_site_anisotrop.

atom_site_anisotrop.U33
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U33_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[3][3] in category atom_site_anisotrop.

atom_site_anisotrop.pdbx_PDB_atom_name
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: PDB atom name.

atom_site_anisotrop.pdbx_PDB_ins_code
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute pdbx_PDB_ins_code in category atom_site

atom_site_anisotrop.pdbx_PDB_model_num
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: int
comment: Pointer to attribute pdbx_PDB_model_num in category atom_site

atom_site_anisotrop.pdbx_PDB_residue_name
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: PDB residue name.

atom_site_anisotrop.pdbx_PDB_residue_no
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: PDB residue number.

atom_site_anisotrop.pdbx_PDB_strand_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: PDB strand id.

atom_site_anisotrop.pdbx_auth_alt_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute pdbx_auth_alt_id in category atom_site.

atom_site_anisotrop.pdbx_auth_asym_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_asym_id in category atom_site

atom_site_anisotrop.pdbx_auth_atom_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_atom_id in category atom_site

atom_site_anisotrop.pdbx_auth_atom_name
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Author's atom name.

atom_site_anisotrop.pdbx_auth_comp_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_comp_id in category atom_site

atom_site_anisotrop.pdbx_auth_seq_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_seq_id in category atom_site

atom_site_anisotrop.pdbx_label_alt_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_alt_id in category atom_site.

atom_site_anisotrop.pdbx_label_asym_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_asym_id in category atom_site

atom_site_anisotrop.pdbx_label_atom_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_atom_id in category atom_site

atom_site_anisotrop.pdbx_label_comp_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_comp_id in category atom_site

atom_site_anisotrop.pdbx_label_ins_code
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: NDB INSERTION CODE

atom_site_anisotrop.pdbx_label_seq_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: int
comment: Pointer to attribute label_seq_id in category atom_site

atom_site_anisotrop.pdbx_not_in_asym
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Will identify with a 'Y' that this strand got generated.

atom_site_anisotrop.ratio
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.

atom_site_anisotrop.type_symbol
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category.

atom_site_anisotrop.id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category.

atom sitesCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_sitesCategory
    min cardinality: 0

atom_sites
type: Class
comment: Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sitesCategory> <PDBx:atom_sites entry_id="5HVP"> <PDBx:Cartn_transf_matrix11>58.39</PDBx:Cartn_transf_matrix11> <PDBx:Cartn_transf_matrix12>0.00</PDBx:Cartn_transf_matrix12> <PDBx:Cartn_transf_matrix13>0.00</PDBx:Cartn_transf_matrix13> <PDBx:Cartn_transf_matrix21>0.00</PDBx:Cartn_transf_matrix21> <PDBx:Cartn_transf_matrix22>86.70</PDBx:Cartn_transf_matrix22> <PDBx:Cartn_transf_matrix23>0.00</PDBx:Cartn_transf_matrix23> <PDBx:Cartn_transf_matrix31>0.00</PDBx:Cartn_transf_matrix31> <PDBx:Cartn_transf_matrix32>0.00</PDBx:Cartn_transf_matrix32> <PDBx:Cartn_transf_matrix33>46.27</PDBx:Cartn_transf_matrix33> <PDBx:Cartn_transf_vector1>0.00</PDBx:Cartn_transf_vector1> <PDBx:Cartn_transf_vector2>0.00</PDBx:Cartn_transf_vector2> <PDBx:Cartn_transf_vector3>0.00</PDBx:Cartn_transf_vector3> <PDBx:Cartn_transform_axes>c along z, astar along x, b along y</PDBx:Cartn_transform_axes> </PDBx:atom_sites> </PDBx:atom_sitesCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix12
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix12
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix13
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix13
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix21
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix21
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix22
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix22
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix23
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix23
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix31
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix31
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix32
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix32
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix33
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_matrix33
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_vector1
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_vector1
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_vector2
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_vector2
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_vector3
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transf_vector3
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.Cartn_transform_axes
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.Cartn_transform_axes
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix12
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix12
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix13
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix13
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix21
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix21
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix22
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix22
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix23
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix23
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix31
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix31
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix32
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix32
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix33
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix33
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector1
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector1
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector2
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector2
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector3
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector3
    max cardinality: 1
  intersection of: Restriction
    on property: atom sites.solution hydrogens
    min cardinality: 0
  intersection of: Restriction
    on property: atom sites.solution hydrogens
    max cardinality: 1
  intersection of: Restriction
    on property: atom sites.solution primary
    min cardinality: 0
  intersection of: Restriction
    on property: atom sites.solution primary
    max cardinality: 1
  intersection of: Restriction
    on property: atom sites.solution secondary
    min cardinality: 0
  intersection of: Restriction
    on property: atom sites.solution secondary
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.special_details
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.special_details
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.entry_id
    cardinality: 1

atom_sitesCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_sitesCategory.
sub property of: hasCategory

atom_sitesCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_sitesCategory. has a category atom_sites.
sub property of: hasCategoryElement
domain: atom sitesCategory
range: atom_sites

atom_sitesItem
type: DatatypeProperty
comment: Abstract datatype property for atom_sites items.
sub property of: categoryItem
domain: atom_sites

reference_to_atom_sites
type: ObjectProperty
comment: cross-reference to atom_sites.
sub property of: reference to
domain: atom_sites

referenced_by_atom_sites
type: ObjectProperty
comment: cross-reference from atom_sites.
sub property of: referenced by
range: atom_sites

atom_sites.Cartn_transf_matrix11
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix12
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix13
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix21
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix22
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix23
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix31
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix32
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix33
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_vector1
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_vector2
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_vector3
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transform_axes
type: DatatypeProperty
sub property of: atom_sitesItem
range: string
comment: A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix attribute Cartn_transf_matrix[][] in category atom_sites. a parallel to x; b in the plane of y and z

atom_sites.fract_transf_matrix11
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix12
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix13
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix21
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix22
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix23
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix31
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix32
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix33
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_vector1
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_vector2
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_vector3
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom sites.solution hydrogens
type: DatatypeProperty
sub property of: atom_sitesItem
domain: atom_sites
range: DataRange
  one of: difmap
  one of: vecmap
  one of: heavy
  one of: direct
  one of: geom
  one of: disper
  one of: isomor
comment: This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. ***

atom sites.solution primary
type: DatatypeProperty
sub property of: atom_sitesItem
domain: atom_sites
range: DataRange
  one of: difmap
  one of: vecmap
  one of: heavy
  one of: direct
  one of: geom
  one of: disper
  one of: isomor
comment: This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. ***

atom sites.solution secondary
type: DatatypeProperty
sub property of: atom_sitesItem
domain: atom_sites
range: DataRange
  one of: difmap
  one of: vecmap
  one of: heavy
  one of: direct
  one of: geom
  one of: disper
  one of: isomor
comment: This code identifies the method used to locate the non-hydrogen-atom sites not found by attribute solution_primary. in category atom_sites *** This data item would not in general be used in a macromolecular data block. ***

atom_sites.special_details
type: DatatypeProperty
sub property of: atom_sitesItem
range: string
comment: Additional information about the atomic coordinates not coded elsewhere in the CIF.

atom_sites.entry_id
type: DatatypeProperty
sub property of: atom_sitesItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

atom sites altCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_sites_altCategory
    min cardinality: 0

atom_sites_alt
type: Class
comment: Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_altCategory> <PDBx:atom_sites_alt id="1"> <PDBx:details> Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="2"> <PDBx:details> Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="3"> <PDBx:details> Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="4"> <PDBx:details> Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-ac…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_alt.details
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt.details
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt.id
    cardinality: 1

atom_sites_altCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_sites_altCategory.
sub property of: hasCategory

atom_sites_altCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_sites_altCategory. has a category atom_sites_alt.
sub property of: hasCategoryElement
domain: atom sites altCategory
range: atom_sites_alt

atom_sites_altItem
type: DatatypeProperty
comment: Abstract datatype property for atom_sites_alt items.
sub property of: categoryItem
domain: atom_sites_alt

reference_to_atom_sites_alt
type: ObjectProperty
comment: cross-reference to atom_sites_alt.
sub property of: reference to
domain: atom_sites_alt

referenced_by_atom_sites_alt
type: ObjectProperty
comment: cross-reference from atom_sites_alt.
sub property of: referenced by
range: atom_sites_alt

atom_sites_alt.details
type: DatatypeProperty
sub property of: atom_sites_altItem
range: string
comment: A description of special aspects of the modelling of atoms in alternative conformations.

atom_sites_alt.id
type: DatatypeProperty
sub property of: atom_sites_altItem
range: string
comment: The value of attribute id in category atom_sites_alt must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier. orientation 1 molecule abc

atom sites alt ensCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_sites_alt_ensCategory
    min cardinality: 0

atom_sites_alt_ens
type: Class
comment: Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation IDs. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_alt_ensCategory> <PDBx:atom_sites_alt_ens id="Ensemble 1-A"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 1-B"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 2-A"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 2-B"> <PDBx:details> The i…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_alt_ens.details
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt_ens.details
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt_ens.id
    cardinality: 1

atom_sites_alt_ensCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_sites_alt_ensCategory.
sub property of: hasCategory

atom_sites_alt_ensCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_sites_alt_ensCategory. has a category atom_sites_alt_ens.
sub property of: hasCategoryElement
domain: atom sites alt ensCategory
range: atom_sites_alt_ens

atom_sites_alt_ensItem
type: DatatypeProperty
comment: Abstract datatype property for atom_sites_alt_ens items.
sub property of: categoryItem
domain: atom_sites_alt_ens

reference_to_atom_sites_alt_ens
type: ObjectProperty
comment: cross-reference to atom_sites_alt_ens.
sub property of: reference to
domain: atom_sites_alt_ens

referenced_by_atom_sites_alt_ens
type: ObjectProperty
comment: cross-reference from atom_sites_alt_ens.
sub property of: referenced by
range: atom_sites_alt_ens

atom_sites_alt_ens.details
type: DatatypeProperty
sub property of: atom_sites_alt_ensItem
range: string
comment: A description of special aspects of the ensemble structure generated from atoms with various alternative IDs.

atom_sites_alt_ens.id
type: DatatypeProperty
sub property of: atom_sites_alt_ensItem
range: string
comment: The value of attribute id in category atom_sites_alt_ens must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier.

atom sites alt genCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_sites_alt_genCategory
    min cardinality: 0

atom_sites_alt_gen
type: Class
comment: Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_alt_genCategory> <PDBx:atom_sites_alt_gen alt_id="1" ens_id="Ensemble 1-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 1-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="1" ens_id="Ensemble 1-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="4" ens_id="Ensemble 1-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 2-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="3" ens_id="Ensemble 2-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 2-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="4" ens_id="Ensemble 2-B"></PDBx:atom_sites_alt_gen> </PDBx:atom_sites_alt_genCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_alt_gen.alt_id
    cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt_gen.ens_id
    cardinality: 1

atom_sites_alt_genCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_sites_alt_genCategory.
sub property of: hasCategory

atom_sites_alt_genCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_sites_alt_genCategory. has a category atom_sites_alt_gen.
sub property of: hasCategoryElement
domain: atom sites alt genCategory
range: atom_sites_alt_gen

atom_sites_alt_genItem
type: DatatypeProperty
comment: Abstract datatype property for atom_sites_alt_gen items.
sub property of: categoryItem
domain: atom_sites_alt_gen

reference_to_atom_sites_alt_gen
type: ObjectProperty
comment: cross-reference to atom_sites_alt_gen.
sub property of: reference to
domain: atom_sites_alt_gen

referenced_by_atom_sites_alt_gen
type: ObjectProperty
comment: cross-reference from atom_sites_alt_gen.
sub property of: referenced by
range: atom_sites_alt_gen

atom_sites_alt_gen.alt_id
type: DatatypeProperty
sub property of: atom_sites_alt_genItem
range: string
comment: This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category.

atom_sites_alt_gen.ens_id
type: DatatypeProperty
sub property of: atom_sites_alt_genItem
range: string
comment: This data item is a pointer to attribute id in category atom_sites_alt_ens in the ATOM_SITES_ALT_ENS category.

atom sites footnoteCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_sites_footnoteCategory
    min cardinality: 0

atom_sites_footnote
type: Class
comment: Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or a group of atom sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_footnoteCategory> <PDBx:atom_sites_footnote id="1"> <PDBx:text> The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="2"> <PDBx:text> Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="3"> <PDBx:text> The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="4"> <PDBx:text> Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="5"> <PDBx:text> The positions of these water molecules correlate with alternative orientations of amino-acid side chains that do not correlate with alternative orientations of the inhibitor.</PDBx:text> </PDBx:atom_sites_footnote> </PDBx:atom_sites_footnoteCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_footnote.text
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_footnote.text
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_footnote.id
    cardinality: 1

atom_sites_footnoteCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_sites_footnoteCategory.
sub property of: hasCategory

atom_sites_footnoteCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_sites_footnoteCategory. has a category atom_sites_footnote.
sub property of: hasCategoryElement
domain: atom sites footnoteCategory
range: atom_sites_footnote

atom_sites_footnoteItem
type: DatatypeProperty
comment: Abstract datatype property for atom_sites_footnote items.
sub property of: categoryItem
domain: atom_sites_footnote

reference_to_atom_sites_footnote
type: ObjectProperty
comment: cross-reference to atom_sites_footnote.
sub property of: reference to
domain: atom_sites_footnote

referenced_by_atom_sites_footnote
type: ObjectProperty
comment: cross-reference from atom_sites_footnote.
sub property of: referenced by
range: atom_sites_footnote

atom_sites_footnote.text
type: DatatypeProperty
sub property of: atom_sites_footnoteItem
range: string
comment: The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled.

atom_sites_footnote.id
type: DatatypeProperty
sub property of: atom_sites_footnoteItem
range: string
comment: A code that identifies the footnote. a b 1 2

atom typeCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: atom_typeCategory
    min cardinality: 0

atom_type
type: Class
comment: Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_typeCategory> <PDBx:atom_type symbol="C"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>2.31000</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>1.58860</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>1.02000</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>0.865000</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>20.8439</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>0.568700</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>10.2075</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>51.6512</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>0.21560</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="N"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>12.2126</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>3.13220</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>2.01250</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>1.166300</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>0.005700</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>9.893300</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>28.9975</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>0.582600</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>-11.529</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="O"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>3.04850</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>2.28680</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>1.54630</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>0.867000</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>13.2771</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>5.70110</PDBx…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_type.analytical_mass_percent
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.analytical_mass_percent
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.description
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.description
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.number_in_cell
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.number_in_cell
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.oxidation_number
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.oxidation_number
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.pdbx_N_electrons
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.pdbx_N_electrons
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_a5
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_a5
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_a6
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_a6
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_b5
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_b5
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_b6
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Cromer_Mann_b6
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Z
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.pdbx_scat_Z
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.radius_bond
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.radius_bond
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.radius_contact
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.radius_contact
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a1
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a1
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a2
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a2
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a3
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a3
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a4
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a4
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b1
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b1
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b2
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b2
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b3
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b3
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b4
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_b4
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_c
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_c
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_dispersion_imag
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_dispersion_imag
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_dispersion_real
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_dispersion_real
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_dispersion_source
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_dispersion_source
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_length_neutron
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_length_neutron
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_source
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_source
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_versus_stol_list
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_versus_stol_list
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.symbol
    cardinality: 1

atom_typeCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder atom_typeCategory.
sub property of: hasCategory

atom_typeCategory
type: InverseFunctionalProperty
comment: This property indicates that atom_typeCategory. has a category atom_type.
sub property of: hasCategoryElement
domain: atom typeCategory
range: atom_type

atom_typeItem
type: DatatypeProperty
comment: Abstract datatype property for atom_type items.
sub property of: categoryItem
domain: atom_type

reference_to_atom_type
type: ObjectProperty
comment: cross-reference to atom_type.
sub property of: reference to
domain: atom_type

referenced_by_atom_type
type: ObjectProperty
comment: cross-reference from atom_type.
sub property of: referenced by
range: atom_type

atom_type.analytical_mass_percent
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: Mass percentage of this atom type derived from chemical analysis.

atom_type.description
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. deuterium 0.34Fe+0.66Ni

atom_type.number_in_cell
type: DatatypeProperty
sub property of: atom_typeItem
range: int
comment: Total number of atoms of this atom type in the unit cell.

atom_type.oxidation_number
type: DatatypeProperty
sub property of: atom_typeItem
range: int
comment: Formal oxidation state of this atom type in the structure.

atom_type.pdbx_N_electrons
type: DatatypeProperty
sub property of: atom_typeItem
range: int
comment: Number of electrons in atom used in scattering factor

atom_type.pdbx_scat_Cromer_Mann_a5
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: Scattering-factor coefficient a5, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.pdbx_scat_Cromer_Mann_a6
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: Scattering-factor coefficient a6, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.pdbx_scat_Cromer_Mann_b5
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: Scattering-factor coefficient b5, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.pdbx_scat_Cromer_Mann_b6
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: Scattering-factor coefficient b6, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.pdbx_scat_Z
type: DatatypeProperty
sub property of: atom_typeItem
range: int
comment: Atomic number of atom in scattering amplitude.

atom_type.radius_bond
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The effective intramolecular bonding radius in angstroms of this atom type.

atom_type.radius_contact
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The effective intermolecular bonding radius in angstroms of this atom type.

atom_type.scat_Cromer_Mann_a1
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_a2
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_a3
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_a4
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b1
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b2
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b3
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b4
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_c
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_dispersion_imag
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by attribute id in category diffrn_radiation_wavelength.

atom_type.scat_dispersion_real
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by attribute id in category diffrn_radiation_wavelength.

atom_type.scat_dispersion_source
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type. International Tables Vol. IV Table 2.3.1

atom_type.scat_length_neutron
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment.

atom_type.scat_source
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: Reference to the source of the scattering factors or scattering lengths used for this atom type. International Tables Vol. IV Table 2.4.6B

atom_type.scat_versus_stol_list
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended.

atom_type.symbol
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. C Cu2+ H(SDS) dummy FeNi

auditCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: auditCategory
    min cardinality: 0

audit
type: Class
comment: Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items in the JOURNAL category that record different stages in the publication of the material in the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:auditCategory> <PDBx:audit revision_id="1"> <PDBx:creation_date>1992-12-08</PDBx:creation_date> <PDBx:creation_method> Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records</PDBx:creation_method> <PDBx:update_record> 1992-12-09 adjusted to reflect comments from B. McKeever 1992-12-10 adjusted to reflect comments from H. Berman 1992-12-12 adjusted to reflect comments from K. Watenpaugh</PDBx:update_record> </PDBx:audit> </PDBx:auditCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:auditCategory> <PDBx:audit revision_id="2"> <PDBx:creation_date>1991-03-20</PDBx:creation_date> <PDBx:creation_method>from_xtal_archive_file_using_CIFIO</PDBx:creation_method> <PDBx:update_record> 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report.</PDBx:update_record> </PDBx:audit> </PDBx:auditCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit.creation_date
    min cardinality: 0
  intersection of: Restriction
    on property: audit.creation_date
    max cardinality: 1
  intersection of: Restriction
    on property: audit.creation_method
    min cardinality: 0
  intersection of: Restriction
    on property: audit.creation_method
    max cardinality: 1
  intersection of: Restriction
    on property: audit.update_record
    min cardinality: 0
  intersection of: Restriction
    on property: audit.update_record
    max cardinality: 1
  intersection of: Restriction
    on property: audit.revision_id
    cardinality: 1

auditCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder auditCategory.
sub property of: hasCategory

auditCategory
type: InverseFunctionalProperty
comment: This property indicates that auditCategory. has a category audit.
sub property of: hasCategoryElement
domain: auditCategory
range: audit

auditItem
type: DatatypeProperty
comment: Abstract datatype property for audit items.
sub property of: categoryItem
domain: audit

reference_to_audit
type: ObjectProperty
comment: cross-reference to audit.
sub property of: reference to
domain: audit

referenced_by_audit
type: ObjectProperty
comment: cross-reference from audit.
sub property of: referenced by
range: audit

audit.creation_date
type: DatatypeProperty
sub property of: auditItem
range: date
comment: A date that the data block was created. The date format is yyyy-mm-dd. 1990-07-12

audit.creation_method
type: DatatypeProperty
sub property of: auditItem
range: string
comment: A description of how data were entered into the data block. spawned by the program QBEE

audit.update_record
type: DatatypeProperty
sub property of: auditItem
range: string
comment: A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. 1990-07-15 Updated by the Co-editor

audit.revision_id
type: DatatypeProperty
sub property of: auditItem
range: string
comment: The value of attribute revision_id in category audit must uniquely identify a record in the AUDIT list. rev1

audit authorCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: audit_authorCategory
    min cardinality: 0

audit_author
type: Class
comment: Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:audit_authorCategory> <PDBx:audit_author pdbx_ordinal="1"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Fitzgerald, Paula M.D.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="2"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>McKeever, Brian M.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="3"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Van Middlesworth, J.F.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="4"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Springer, James P.</PDBx:name> </PDBx:audit_author> </PDBx:audit_authorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_author.address
    min cardinality: 0
  intersection of: Restriction
    on property: audit_author.address
    max cardinality: 1
  intersection of: Restriction
    on property: audit_author.identifier_ORCID
    min cardinality: 0
  intersection of: Restriction
    on property: audit_author.identifier_ORCID
    max cardinality: 1
  intersection of: Restriction
    on property: audit_author.name
    min cardinality: 1
  intersection of: Restriction
    on property: audit_author.name
    max cardinality: 1
  intersection of: Restriction
    on property: audit_author.pdbx_ordinal
    cardinality: 1

audit_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder audit_authorCategory.
sub property of: hasCategory

audit_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that audit_authorCategory. has a category audit_author.
sub property of: hasCategoryElement
domain: audit authorCategory
range: audit_author

audit_authorItem
type: DatatypeProperty
comment: Abstract datatype property for audit_author items.
sub property of: categoryItem
domain: audit_author

reference_to_audit_author
type: ObjectProperty
comment: cross-reference to audit_author.
sub property of: reference to
domain: audit_author

referenced_by_audit_author
type: ObjectProperty
comment: cross-reference from audit_author.
sub property of: referenced by
range: audit_author

audit_author.address
type: DatatypeProperty
sub property of: audit_authorItem
range: string
comment: The address of an author of this data block. If there are multiple authors, attribute address in category audit_author is looped with attribute name in category audit_author. Department Institute Street City and postcode COUNTRY

audit_author.identifier_ORCID
type: DatatypeProperty
sub property of: audit_authorItem
range: string
comment: The Open Researcher and Contributor ID (ORCID). 0000-0002-6681-547X

audit_author.name
type: DatatypeProperty
sub property of: audit_authorItem
range: string
comment: The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

audit_author.pdbx_ordinal
type: DatatypeProperty
sub property of: audit_authorItem
range: int
comment: This data item defines the order of the author's name in the list of audit authors. 1 2 3

audit conformCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: audit_conformCategory
    min cardinality: 0

audit_conform
type: Class
comment: Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. Example 1 - any file conforming to the current CIF core dictionary. <PDBx:audit_conformCategory> <PDBx:audit_conform dict_name="cif_core.dic" dict_version="2.3.1"> <PDBx:dict_location>ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic</PDBx:dict_location> </PDBx:audit_conform> </PDBx:audit_conformCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_conform.dict_location
    min cardinality: 0
  intersection of: Restriction
    on property: audit_conform.dict_location
    max cardinality: 1
  intersection of: Restriction
    on property: audit_conform.dict_name
    cardinality: 1
  intersection of: Restriction
    on property: audit_conform.dict_version
    cardinality: 1

audit_conformCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder audit_conformCategory.
sub property of: hasCategory

audit_conformCategory
type: InverseFunctionalProperty
comment: This property indicates that audit_conformCategory. has a category audit_conform.
sub property of: hasCategoryElement
domain: audit conformCategory
range: audit_conform

audit_conformItem
type: DatatypeProperty
comment: Abstract datatype property for audit_conform items.
sub property of: categoryItem
domain: audit_conform

reference_to_audit_conform
type: ObjectProperty
comment: cross-reference to audit_conform.
sub property of: reference to
domain: audit_conform

referenced_by_audit_conform
type: ObjectProperty
comment: cross-reference from audit_conform.
sub property of: referenced by
range: audit_conform

audit_conform.dict_location
type: DatatypeProperty
sub property of: audit_conformItem
range: string
comment: A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms.

audit_conform.dict_name
type: DatatypeProperty
sub property of: audit_conformItem
range: string
comment: The string identifying the highest-level dictionary defining data names used in this file.

audit_conform.dict_version
type: DatatypeProperty
sub property of: audit_conformItem
range: string
comment: The version number of the dictionary to which the current data block conforms.

audit contact authorCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: audit_contact_authorCategory
    min cardinality: 0

audit_contact_author
type: Class
comment: Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the content of this data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:audit_contact_authorCategory> <PDBx:audit_contact_author name="Fitzgerald, Paula M.D."> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:email>paula_fitzgerald@merck.com</PDBx:email> <PDBx:fax>1(908)5946645</PDBx:fax> <PDBx:phone>1(908)5945510</PDBx:phone> </PDBx:audit_contact_author> </PDBx:audit_contact_authorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_contact_author.address
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.address
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.email
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.email
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.fax
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.fax
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.phone
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.phone
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.name
    cardinality: 1

audit_contact_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder audit_contact_authorCategory.
sub property of: hasCategory

audit_contact_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that audit_contact_authorCategory. has a category audit_contact_author.
sub property of: hasCategoryElement
domain: audit contact authorCategory
range: audit_contact_author

audit_contact_authorItem
type: DatatypeProperty
comment: Abstract datatype property for audit_contact_author items.
sub property of: categoryItem
domain: audit_contact_author

reference_to_audit_contact_author
type: ObjectProperty
comment: cross-reference to audit_contact_author.
sub property of: reference to
domain: audit_contact_author

referenced_by_audit_contact_author
type: ObjectProperty
comment: cross-reference from audit_contact_author.
sub property of: referenced by
range: audit_contact_author

audit_contact_author.address
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The mailing address of the author of the data block to whom correspondence should be addressed. Department Institute Street City and postcode COUNTRY

audit_contact_author.email
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. name@host.domain.country bm@iucr.org

audit_contact_author.fax
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. 12(34)9477334 12()349477334

audit_contact_author.phone
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. 12(34)9477330 12()349477330 12(34)9477330x5543

audit_contact_author.name
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

audit linkCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: audit_linkCategory
    min cardinality: 0

audit_link
type: Class
comment: Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. <PDBx:audit_linkCategory> <PDBx:audit_link block_code="morA_pub" block_description="discursive text of paper with two structures"></PDBx:audit_link> <PDBx:audit_link block_code="morA_(1)" block_description="structure 1 of 2"></PDBx:audit_link> <PDBx:audit_link block_code="morA_(2)" block_description="structure 2 of 2"></PDBx:audit_link> </PDBx:audit_linkCategory> Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <PDBx:audit_linkCategory> <PDBx:audit_link block_code="KSE_PUB" block_description="publication details"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_COM" block_description="experimental data common to ref./mod. structures"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_REF" block_description="reference structure"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_MOD" block_description="modulated structure"></PDBx:audit_link> </PDBx:audit_linkCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_link.block_code
    cardinality: 1
  intersection of: Restriction
    on property: audit_link.block_description
    cardinality: 1

audit_linkCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder audit_linkCategory.
sub property of: hasCategory

audit_linkCategory
type: InverseFunctionalProperty
comment: This property indicates that audit_linkCategory. has a category audit_link.
sub property of: hasCategoryElement
domain: audit linkCategory
range: audit_link

audit_linkItem
type: DatatypeProperty
comment: Abstract datatype property for audit_link items.
sub property of: categoryItem
domain: audit_link

reference_to_audit_link
type: ObjectProperty
comment: cross-reference to audit_link.
sub property of: reference to
domain: audit_link

referenced_by_audit_link
type: ObjectProperty
comment: cross-reference from audit_link.
sub property of: referenced by
range: audit_link

audit_link.block_code
type: DatatypeProperty
sub property of: audit_linkItem
range: string
comment: The value of attribute code in category audit_block associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness.

audit_link.block_description
type: DatatypeProperty
sub property of: audit_linkItem
range: string
comment: A textual description of the relationship of the referenced data block to the current one.

cellCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: cellCategory
    min cardinality: 0

cell
type: Class
comment: Data items in the CELL category record details about the crystallographic cell parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:cellCategory> <PDBx:cell entry_id="5HVP"> <PDBx:angle_alpha>90.00</PDBx:angle_alpha> <PDBx:angle_beta>90.00</PDBx:angle_beta> <PDBx:angle_gamma>90.00</PDBx:angle_gamma> <PDBx:details> The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean.</PDBx:details> <PDBx:length_a>58.39</PDBx:length_a> <PDBx:length_a_esd>0.05</PDBx:length_a_esd> <PDBx:length_b>86.70</PDBx:length_b> <PDBx:length_b_esd>0.12</PDBx:length_b_esd> <PDBx:length_c>46.27</PDBx:length_c> <PDBx:length_c_esd>0.06</PDBx:length_c_esd> <PDBx:volume>234237</PDBx:volume> </PDBx:cell> </PDBx:cellCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:cellCategory> <PDBx:cell entry_id="1TOZ"> <PDBx:angle_alpha>90.0</PDBx:angle_alpha> <PDBx:angle_beta>90.0</PDBx:angle_beta> <PDBx:angle_gamma>90.0</PDBx:angle_gamma> <PDBx:length_a>5.959</PDBx:length_a> <PDBx:length_a_esd>0.001</PDBx:length_a_esd> <PDBx:length_b>14.956</PDBx:length_b> <PDBx:length_b_esd>0.001</PDBx:length_b_esd> <PDBx:length_c>19.737</PDBx:length_c> <PDBx:length_c_esd>0.003</PDBx:length_c_esd> <PDBx:volume>1759.0</PDBx:volume> <PDBx:volume_esd>0.3</PDBx:volume_esd> </PDBx:cell> </PDBx:cellCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: cell.Z_PDB
    min cardinality: 0
  intersection of: Restriction
    on property: cell.Z_PDB
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_alpha
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_alpha
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_alpha_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_alpha_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_beta
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_beta
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_beta_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_beta_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_gamma
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_gamma
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_gamma_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_gamma_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.details
    min cardinality: 0
  intersection of: Restriction
    on property: cell.details
    max cardinality: 1
  intersection of: Restriction
    on property: cell.formula_units_Z
    min cardinality: 0
  intersection of: Restriction
    on property: cell.formula_units_Z
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_a
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_a
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_a_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_a_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_b
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_b
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_b_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_b_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_c
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_c
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_c_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_c_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.pdbx esd method
    min cardinality: 0
  intersection of: Restriction
    on property: cell.pdbx esd method
    max cardinality: 1
  intersection of: Restriction
    on property: cell.pdbx_unique_axis
    min cardinality: 0
  intersection of: Restriction
    on property: cell.pdbx_unique_axis
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_a
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_a
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_a_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_a_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_b
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_b
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_b_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_b_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_c
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_c
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_c_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_c_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.volume
    min cardinality: 0
  intersection of: Restriction
    on property: cell.volume
    max cardinality: 1
  intersection of: Restriction
    on property: cell.volume_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.volume_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.entry_id
    cardinality: 1

cellCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder cellCategory.
sub property of: hasCategory

cellCategory
type: InverseFunctionalProperty
comment: This property indicates that cellCategory. has a category cell.
sub property of: hasCategoryElement
domain: cellCategory
range: cell

cellItem
type: DatatypeProperty
comment: Abstract datatype property for cell items.
sub property of: categoryItem
domain: cell

reference_to_cell
type: ObjectProperty
comment: cross-reference to cell.
sub property of: reference to
domain: cell

referenced_by_cell
type: ObjectProperty
comment: cross-reference from cell.
sub property of: referenced by
range: cell

cell.Z_PDB
type: DatatypeProperty
sub property of: cellItem
range: int
comment: The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.

cell.angle_alpha
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell angle alpha of the reported structure in degrees.

cell.angle_alpha_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle_alpha in category cell.

cell.angle_beta
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell angle beta of the reported structure in degrees.

cell.angle_beta_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle_beta in category cell.

cell.angle_gamma
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell angle gamma of the reported structure in degrees.

cell.angle_gamma_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle_gamma in category cell.

cell.details
type: DatatypeProperty
sub property of: cellItem
range: string
comment: A description of special aspects of the cell choice, noting possible alternative settings. pseudo-orthorhombic standard setting from 45 deg rotation around c

cell.formula_units_Z
type: DatatypeProperty
sub property of: cellItem
range: int
comment: The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or attribute sum in category chemical_formula.

cell.length_a
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell length a corresponding to the structure reported in angstroms.

cell.length_a_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute length_a in category cell.

cell.length_b
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell length b corresponding to the structure reported in angstroms.

cell.length_b_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute length_b in category cell.

cell.length_c
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell length c corresponding to the structure reported in angstroms.

cell.length_c_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute length_c in category cell.

cell.pdbx esd method
type: DatatypeProperty
sub property of: cellItem
domain: cell
range: DataRange
  one of: single crystal
  one of: window
  one of: scan varying
  one of: propagated
  one of: population
  one of: refined
comment: How the estimated standard deviation was determined.

cell.pdbx_unique_axis
type: DatatypeProperty
sub property of: cellItem
range: string
comment: To further identify unique axis if necessary. E.g., P 21 with an unique C axis will have 'C' in this field.

cell.reciprocal_angle_alpha
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_angle_alpha_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_angle_alpha in category cell.

cell.reciprocal_angle_beta
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_angle_beta_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_angle_beta in category cell.

cell.reciprocal_angle_gamma
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_angle_gamma_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_angle_gamma in category cell.

cell.reciprocal_length_a
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The reciprocal cell length (recip-a) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_length_a_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_length_a in category cell.

cell.reciprocal_length_b
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The reciprocal cell length (recip-b) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_length_b_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_length_b in category cell.

cell.reciprocal_length_c
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The reciprocal cell length (recip-c) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_length_c_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_length_c in category cell.

cell.volume
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = attribute length_a in category cell b = attribute length_b in category cell c = attribute length_c in category cell alpha = attribute angle_alpha in category cell beta = attribute angle_beta in category cell gamma = attribute angle_gamma in category cell

cell.volume_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute volume in category cell.

cell.entry_id
type: DatatypeProperty
sub property of: cellItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

cell measurementCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: cell_measurementCategory
    min cardinality: 0

cell_measurement
type: Class
comment: Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:cell_measurementCategory> <PDBx:cell_measurement entry_id="5HVP"> <PDBx:temp>293</PDBx:temp> <PDBx:temp_esd>3</PDBx:temp_esd> <PDBx:theta_max>31</PDBx:theta_max> <PDBx:theta_min>11</PDBx:theta_min> <PDBx:wavelength>1.54</PDBx:wavelength> </PDBx:cell_measurement> </PDBx:cell_measurementCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:cell_measurementCategory> <PDBx:cell_measurement entry_id="1TOZ"> <PDBx:reflns_used>25</PDBx:reflns_used> <PDBx:temp>293</PDBx:temp> <PDBx:theta_max>31</PDBx:theta_max> <PDBx:theta_min>25</PDBx:theta_min> </PDBx:cell_measurement> </PDBx:cell_measurementCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: cell_measurement.pressure
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.pressure
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.pressure_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.pressure_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.radiation
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.radiation
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.reflns_used
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.reflns_used
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.temp
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.temp
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.temp_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.temp_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.theta_max
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.theta_max
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.theta_min
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.theta_min
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.wavelength
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.wavelength
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.entry_id
    cardinality: 1

cell_measurementCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder cell_measurementCategory.
sub property of: hasCategory

cell_measurementCategory
type: InverseFunctionalProperty
comment: This property indicates that cell_measurementCategory. has a category cell_measurement.
sub property of: hasCategoryElement
domain: cell measurementCategory
range: cell_measurement

cell_measurementItem
type: DatatypeProperty
comment: Abstract datatype property for cell_measurement items.
sub property of: categoryItem
domain: cell_measurement

reference_to_cell_measurement
type: ObjectProperty
comment: cross-reference to cell_measurement.
sub property of: reference to
domain: cell_measurement

referenced_by_cell_measurement
type: ObjectProperty
comment: cross-reference from cell_measurement.
sub property of: referenced by
range: cell_measurement

cell_measurement.pressure
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized).

cell_measurement.pressure_esd
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute pressure in category cell_measurement.

cell_measurement.radiation
type: DatatypeProperty
sub property of: cell_measurementItem
range: string
comment: Description of the radiation used to measure the unit-cell data. See also attribute wavelength in category cell_measurement. neutron Cu K\a synchrotron

cell_measurement.reflns_used
type: DatatypeProperty
sub property of: cell_measurementItem
range: int
comment: The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items.

cell_measurement.temp
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis).

cell_measurement.temp_esd
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute temp in category cell_measurement.

cell_measurement.theta_max
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The maximum theta angle of reflections used to measure the unit cell in degrees.

cell_measurement.theta_min
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The minimum theta angle of reflections used to measure the unit cell in degrees.

cell_measurement.wavelength
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH.

cell_measurement.entry_id
type: DatatypeProperty
sub property of: cell_measurementItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

cell measurement reflnCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: cell_measurement_reflnCategory
    min cardinality: 0

cell_measurement_refln
type: Class
comment: Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used to determine the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data. Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished). <PDBx:cell_measurement_reflnCategory> <PDBx:cell_measurement_refln index_h="-2" index_k="4" index_l="1"> <PDBx:theta>8.67</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="0" index_k="3" index_l="2"> <PDBx:theta>9.45</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="3" index_k="0" index_l="2"> <PDBx:theta>9.46</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-3" index_k="4" index_l="1"> <PDBx:theta>8.93</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-2" index_k="1" index_l="-2"> <PDBx:theta>7.53</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="10" index_k="0" index_l="0"> <PDBx:theta>23.77</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="0" index_k="10" index_l="0"> <PDBx:theta>23.78</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-5" index_k="4" index_l="1"> <PDBx:theta>11.14</PDBx:theta> </PDBx:cell_measurement_refln> </PDBx:cell_measurement_reflnCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: cell_measurement_refln.theta
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement_refln.theta
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_refln.index_h
    cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_refln.index_k
    cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_refln.index_l
    cardinality: 1

cell_measurement_reflnCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder cell_measurement_reflnCategory.
sub property of: hasCategory

cell_measurement_reflnCategory
type: InverseFunctionalProperty
comment: This property indicates that cell_measurement_reflnCategory. has a category cell_measurement_refln.
sub property of: hasCategoryElement
domain: cell measurement reflnCategory
range: cell_measurement_refln

cell_measurement_reflnItem
type: DatatypeProperty
comment: Abstract datatype property for cell_measurement_refln items.
sub property of: categoryItem
domain: cell_measurement_refln

reference_to_cell_measurement_refln
type: ObjectProperty
comment: cross-reference to cell_measurement_refln.
sub property of: reference to
domain: cell_measurement_refln

referenced_by_cell_measurement_refln
type: ObjectProperty
comment: cross-reference from cell_measurement_refln.
sub property of: referenced by
range: cell_measurement_refln

cell_measurement_refln.theta
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: decimal
comment: Theta angle for a reflection used for measurement of the unit cell in degrees.

cell_measurement_refln.index_h
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: int
comment: Miller index h of a reflection used for measurement of the unit cell.

cell_measurement_refln.index_k
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: int
comment: Miller index k of a reflection used for measurement of the unit cell.

cell_measurement_refln.index_l
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: int
comment: Miller index l of a reflection used for measurement of the unit cell.

chem compCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: chem_compCategory
    min cardinality: 0

chem_comp
type: Class
comment: Data items in the CHEM_COMP category give details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, mass or charge. The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE etc. describe the detailed geometry of these chemical components. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_compCategory> <PDBx:chem_comp id="phe"> <PDBx:model_source>1987 Protin/Prolsq Ideals file</PDBx:model_source> <PDBx:name>phenylalanine</PDBx:name> </PDBx:chem_comp> <PDBx:chem_comp id="val"> <PDBx:model_source>1987 Protin/Prolsq Ideals file</PDBx:model_source> <PDBx:name>alanine</PDBx:name> </PDBx:chem_comp> </PDBx:chem_compCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp.formula
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.formula
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.formula_weight
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.formula_weight
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.model_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.model_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.model_erf
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.model_erf
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.model_source
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.model_source
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_class
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_class
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.mon nstd flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.mon nstd flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent_comp_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent_comp_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.name
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.name
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.number_atoms_all
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.number_atoms_all
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.number_atoms_nh
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.number_atoms_nh
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.one_letter_code
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.one_letter_code
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_ambiguous_flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_ambiguous_flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_casnum
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_casnum
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_class_1
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_class_1
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_class_2
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_class_2
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx comp type
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx comp type
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_component_no
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_component_no
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_formal_charge
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_formal_charge
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_ideal_coordinates_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_ideal_coordinates_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx ideal coordinates missing flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx ideal coordinates missing flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_initial_date
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_initial_date
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_db_code
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_db_code
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx model coordinates missing flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx model coordinates missing flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_modification_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_modification_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_modified_date
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_modified_date
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_nscnum
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_nscnum
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_number_subcomponents
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_number_subcomponents
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx pcm
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx pcm
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx processing site
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx processing site
    max cardinality: 1

chem_compCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder chem_compCategory.
sub property of: hasCategory

chem_compCategory
type: InverseFunctionalProperty
comment: This property indicates that chem_compCategory. has a category chem_comp.
sub property of: hasCategoryElement
domain: chem compCategory
range: chem_comp

chem_compItem
type: DatatypeProperty
comment: Abstract datatype property for chem_comp items.
sub property of: categoryItem
domain: chem_comp

reference_to_chem_comp
type: ObjectProperty
comment: cross-reference to chem_comp.
sub property of: reference to
domain: chem_comp

referenced_by_chem_comp
type: ObjectProperty
comment: cross-reference from chem_comp.
sub property of: referenced by
range: chem_comp

chem_comp.formula
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S

chem_comp.formula_weight
type: DatatypeProperty
sub property of: chem_compItem
range: decimal
comment: Formula mass in daltons of the chemical component.

chem_comp.model_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A description of special aspects of the generation of the coordinates for the model of the component. geometry idealized but not minimized

chem_comp.model_erf
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A pointer to an external reference file from which the atomic description of the component is taken.

chem_comp.model_source
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The source of the coordinates for the model of the component. CSD entry ABCDEF built using Quanta/Charmm

chem_comp.mon_nstd_class
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer. iodinated base phosphorylated amino acid brominated base modified amino acid glycosylated amino acid

chem_comp.mon_nstd_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A description of special details of a nonstandard monomer.

chem comp.mon nstd flag
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: no
  one of: n
  one of: yes
  one of: y
comment: 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and attribute mon_nstd_details in category chem_comp data items.

chem_comp.mon_nstd_parent
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer. tyrosine cytosine

chem_comp.mon_nstd_parent_comp_id
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The identifier for the parent component of the nonstandard component. May be be a comma separated list if this component is derived from multiple components. Items in this indirectly point to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp.name
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The full name of the component. alanine valine adenine cytosine

chem_comp.number_atoms_all
type: DatatypeProperty
sub property of: chem_compItem
range: int
comment: The total number of atoms in the component.

chem_comp.number_atoms_nh
type: DatatypeProperty
sub property of: chem_compItem
range: int
comment: The number of non-hydrogen atoms in the component.

chem_comp.one_letter_code
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: For standard polymer components, the one-letter code for the component. For non-standard polymer components, the one-letter code for parent component if this exists; otherwise, the one-letter code should be given as 'X'. Components that derived from multiple parents components are described by a sequence of one-letter-codes. alanine or adenine A ambiguous asparagine/aspartic acid B arginine R asparagine N aspartic acid D cysteine or cystine or cytosine C glutamine Q glutamic acid E ambiguous glutamine/glutamic acid Z glycine or guanine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P serine S threonine or thymine T tryptophan W tyrosine Y valine V uracil U water O other X

chem_comp.pdbx_ambiguous_flag
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A preliminary classification used by PDB to indicate that the chemistry of this component while described as clearly as possible is still ambiguous. Software tools may not be able to process this component definition.

chem_comp.pdbx_casnum
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Chemical Abstract Service identifier.

chem_comp.pdbx_class_1
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Internal classifier used to organize ligand dictionary (broad chemical class). HETEROCYCLIC AROMATIC COMPOUNDS

chem_comp.pdbx_class_2
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Internal classifier used to organize ligand dictionary (notable chemical features). COMPOUNDS WITH THIAZOLIDINE

chem comp.pdbx comp type
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: metal cation
  one of: metal-containing ligand
comment: A type classification of this chemical component.

chem_comp.pdbx_component_no
type: DatatypeProperty
sub property of: chem_compItem
range: int
comment: A serial number used by PDB in the FORMUL record. 3

chem_comp.pdbx_formal_charge
type: DatatypeProperty
sub property of: chem_compItem
range: int
comment: The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams.

chem_comp.pdbx_ideal_coordinates_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: This data item identifies the source of the ideal coordinates in the component definition.

chem comp.pdbx ideal coordinates missing flag
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: Y
  one of: N
comment: This data item identifies if ideal coordinates are missing in this definition.

chem_comp.pdbx_initial_date
type: DatatypeProperty
sub property of: chem_compItem
range: date
comment: Date component was added to database.

chem_comp.pdbx_model_coordinates_db_code
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: This data item identifies the PDB database code from which the heavy atom model coordinates were obtained.

chem_comp.pdbx_model_coordinates_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: This data item provides additional details about the model coordinates in the component definition.

chem comp.pdbx model coordinates missing flag
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: Y
  one of: N
comment: This data item identifies if model coordinates are missing in this definition.

chem_comp.pdbx_modification_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: For nonstandard components a text description of modification of the parent component. ATP

chem_comp.pdbx_modified_date
type: DatatypeProperty
sub property of: chem_compItem
range: date
comment: Date component was last modified.

chem_comp.pdbx_nscnum
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: NSC identifier for component.

chem_comp.pdbx_number_subcomponents
type: DatatypeProperty
sub property of: chem_compItem
range: int
comment: The number of subcomponents represented in this component.

chem comp.pdbx pcm
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: Y
  one of: N
comment: A flag to indicate if the CCD can be used to represent a protein modification. Y

chem comp.pdbx processing site
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: PDBE
  one of: EBI
  one of: PDBJ
  one of: PDBC
  one of: RCSB
comment: This data item identifies the deposition site that processed this chemical component defintion.

chem comp.pdbx release status
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: REL
  one of: HOLD
  one of: HPUB
  one of: OBS
  one of: DEL
  one of: REF_ONLY
comment: This data item holds the current release status for the component.

chem_comp.pdbx_replaced_by
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Identifies the attribute id in category chem_comp of the component that has replaced this component. q11 tvx

chem_comp.pdbx_replaces
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Identifies the attribute id's in category chem_comp of the components which have been replaced by this component. Multiple id codes should be separated by commas. q11 tvx,atv

chem_comp.pdbx_reserved_name
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Previous chemical name used for this component if a name correction has been made.

chem_comp.pdbx_smiles
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: SMILES code for component.

chem_comp.pdbx_status
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Release status of component

chem_comp.pdbx_subcomponent_list
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The list of subcomponents contained in this component. TSM DPH HIS CHF EMR

chem_comp.pdbx_synonyms
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Synonym list for the component. ATP

chem_comp.pdbx_type
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A preliminary classification used by PDB.

chem_comp.pdbx_type_modified
type: DatatypeProperty
sub property of: chem_compItem
range: int
comment: Modification flag.

chem_comp.three_letter_code
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: For standard polymer components, the common three-letter code for the component. Non-standard polymer components and non-polymer components are also assigned three-letter-codes. For ambiguous polymer components three-letter code should be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'. Ambiguous non-polymer components are assigned the code 'UNL'. alanine ALA arginine ARG asparagine ASN aspartic acid ASP ambiguous asparagine/aspartic acid ASX cysteine CYS glutamine GLN glutamic acid GLU glycine GLY ambiguous glutamine/glutamic acid GLX histidine HIS isoleucine ILE leucine LEU lysine LYS methionine MET phenylalanine PHE proline PRO serine SER threonine THR tryptophan TRP tyrosine TYR valine VAL 1-methyladenosine 1MA 5-methylcytosine 5MC 2(prime)-O-methylcytodine OMC 1-methylguanosine 1MG N(2)-methylguanosine 2MG N(2)-dimethylguanosine M2G 7-methylguanosine 7MG 2(prime)-O-methylguanosine 0MG dihydrouridine H2U ribosylthymidine 5MU pseudouridine PSU acetic acid ACE formic acid FOR water HOH other UNK

chem comp.type
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: D-peptide linking
  one of: L-peptide linking
  one of: D-peptide NH3 amino terminus
  one of: L-peptide NH3 amino terminus
  one of: D-peptide COOH carboxy terminus
  one of: L-peptide COOH carboxy terminus
  one of: DNA linking
  one of: RNA linking
  one of: L-RNA linking
  one of: L-DNA linking
  one of: DNA OH 5 prime terminus
  one of: RNA OH 5 prime terminus
  one of: DNA OH 3 prime terminus
  one of: RNA OH 3 prime terminus
  one of: D-saccharide, beta linking
  one of: D-saccharide, alpha linking
  one of: L-saccharide, beta linking
  one of: L-saccharide, alpha linking
  one of: L-saccharide
  one of: D-saccharide
  one of: saccharide
  one of: non-polymer
  one of: peptide linking
  one of: peptide-like
  one of: L-gamma-peptide, C-delta linking
  one of: D-gamma-peptide, C-delta linking
  one of: L-beta-peptide, C-gamma linking
  one of: D-beta-peptide, C-gamma linking
  one of: other
comment: For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap.

chem_comp.id
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The value of attribute id in category chem_comp must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base. ALA VAL DG C

chem comp angleCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: chem_comp_angleCategory
    min cardinality: 0

chem_comp_angle
type: Class
comment: Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_angleCategory> <PDBx:chem_comp_angle atom_id_1="N" atom_id_2="CA" atom_id_3="C" comp_id="PHE"> <PDBx:value_angle>110.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="N" atom_id_2="CA" atom_id_3="CB" comp_id="PHE"> <PDBx:value_angle>110.1</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="C" atom_id_2="CA" atom_id_3="CB" comp_id="PHE"> <PDBx:value_angle>110.3</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="C" atom_id_2="CA" atom_id_3="HA" comp_id="PHE"> <PDBx:value_angle>108.3</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="C" atom_id_3="O" comp_id="PHE"> <PDBx:value_angle>118.4</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="C" atom_id_3="OXT" comp_id="PHE"> <PDBx:value_angle>117.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="CB" atom_id_3="CG" comp_id="PHE"> <PDBx:value_angle>114.0</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="O" atom_id_2="C" atom_id_3="OXT" comp_id="PHE"> <PDBx:value_angle>123.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CB" atom_id_2="CG" atom_id_3="CD1" comp_id="PHE"> <PDBx:value_angle>120.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CB" atom_id_2="CG" atom_id_3="CD2" comp_id="PHE"> <PDBx:value_angle>120.5</PDBx:value_angle> </PDBx:chem_comp_angle> </PDBx:chem_comp_angleCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_angle.value_angle
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_angle
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.value_angle_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_angle_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.value_dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.value_dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.atom_id_1
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.atom_id_2
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.atom_id_3
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.comp_id
    cardinality: 1

chem_comp_angleCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder chem_comp_angleCategory.
sub property of: hasCategory

chem_comp_angleCategory
type: InverseFunctionalProperty
comment: This property indicates that chem_comp_angleCategory. has a category chem_comp_angle.
sub property of: hasCategoryElement
domain: chem comp angleCategory
range: chem_comp_angle

chem_comp_angleItem
type: DatatypeProperty
comment: Abstract datatype property for chem_comp_angle items.
sub property of: categoryItem
domain: chem_comp_angle

reference_to_chem_comp_angle
type: ObjectProperty
comment: cross-reference to chem_comp_angle.
sub property of: reference to
domain: chem_comp_angle

referenced_by_chem_comp_angle
type: ObjectProperty
comment: cross-reference from chem_comp_angle.
sub property of: referenced by
range: chem_comp_angle

chem_comp_angle.value_angle
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.

chem_comp_angle.value_angle_esd
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_angle in category chem_comp_angle.

chem_comp_angle.value_dist
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by attribute atom_id_1 in category chem_comp_angle and attribute atom_id_3 in category chem_comp_angle.

chem_comp_angle.value_dist_esd
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_angle.

chem_comp_angle.atom_id_1
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: The ID of the first of the three atoms that define the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_angle.atom_id_2
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_angle.atom_id_3
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: The ID of the third of the three atoms that define the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_angle.comp_id
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem comp atomCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: chem_comp_atomCategory
    min cardinality: 0

chem_comp_atom
type: Class
comment: Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Specifying the atomic coordinates for the components in this category is an alternative to specifying the structure of the component via bonds, angles, planes etc. in the appropriate CHEM_COMP subcategories. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_atomCategory> <PDBx:chem_comp_atom atom_id="N" comp_id="phe"> <PDBx:model_Cartn_x>1.20134</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.84658</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CA" comp_id="phe"> <PDBx:model_Cartn_x>0.00000</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.00000</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="C" comp_id="phe"> <PDBx:model_Cartn_x>-1.25029</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.88107</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="O" comp_id="phe"> <PDBx:model_Cartn_x>-2.18525</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.66029</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>-0.78409</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CB" comp_id="phe"> <PDBx:model_Cartn_x>0.00662</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-1.03603</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>1.11081</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom at…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_atom.alt_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.alt_atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.charge
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.charge
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_y
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_y
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_y_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_y_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_z
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_z
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_z_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_z_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.partial_charge
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.partial_charge
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_align
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_align
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_alt_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_alt_atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_alt_comp_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_alt_comp_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx aromatic flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx aromatic flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx backbone atom flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx backbone atom flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx c terminal atom flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx c terminal atom flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_comp_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_comp_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_entity_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_entity_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx leaving atom flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx leaving atom flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_x_ideal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_x_ideal
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_y_ideal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_y_ideal
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_z_ideal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_z_ideal
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx n terminal atom flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx n terminal atom flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_ordinal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_ordinal
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx polymer type
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx polymer type
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_ref_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_ref_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_residue_numbering
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_residue_numbering
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.pdbx stereo config
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx stereo config
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_stnd_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_stnd_atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.substruct code
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.substruct code
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.type_symbol
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.type_symbol
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.atom_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.comp_id
    cardinality: 1

chem_comp_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder chem_comp_atomCategory.
sub property of: hasCategory

chem_comp_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that chem_comp_atomCategory. has a category chem_comp_atom.
sub property of: hasCategoryElement
domain: chem comp atomCategory
range: chem_comp_atom

chem_comp_atomItem
type: DatatypeProperty
comment: Abstract datatype property for chem_comp_atom items.
sub property of: categoryItem
domain: chem_comp_atom

reference_to_chem_comp_atom
type: ObjectProperty
comment: cross-reference to chem_comp_atom.
sub property of: reference to
domain: chem_comp_atom

referenced_by_chem_comp_atom
type: ObjectProperty
comment: cross-reference from chem_comp_atom.
sub property of: referenced by
range: chem_comp_atom

chem_comp_atom.alt_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.

chem_comp_atom.charge
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: int
comment: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1

chem_comp_atom.model_Cartn_x
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.

chem_comp_atom.model_Cartn_x_esd
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute model_Cartn_x in category chem_comp_atom.

chem_comp_atom.model_Cartn_y
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.

chem_comp_atom.model_Cartn_y_esd
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute model_Cartn_y in category chem_comp_atom.

chem_comp_atom.model_Cartn_z
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.

chem_comp_atom.model_Cartn_z_esd
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute model_Cartn_z in category chem_comp_atom.

chem_comp_atom.partial_charge
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The partial charge assigned to this atom.

chem_comp_atom.pdbx_align
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: int
comment: Atom name alignment offset in PDB atom field.

chem_comp_atom.pdbx_alt_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.

chem_comp_atom.pdbx_alt_comp_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.

chem comp atom.pdbx aromatic flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating an aromatic atom.

chem comp atom.pdbx backbone atom flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating the backbone atoms in polypeptide units.

chem comp atom.pdbx c terminal atom flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating the C-terminal group atoms in polypeptide units.

chem_comp_atom.pdbx_component_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The atom identifier in the subcomponent where a larger component has been divided subcomponents. CB CA CG

chem_comp_atom.pdbx_component_comp_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The component identifier for the subcomponent where a larger component has been divided subcomponents. HIS PRO

chem_comp_atom.pdbx_component_entity_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: int
comment: A reference to entity identifier in data category pdbx_chem_comp_subcomponent_entity_list.

chem_comp_atom.pdbx_component_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: int
comment: A reference to attribute component_id in category pdbx_reference_entity_list

chem comp atom.pdbx leaving atom flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating a leaving atom.

chem_comp_atom.pdbx_model_Cartn_x_ideal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: An alternative x component of the coordinates for this atom in this component specified as orthogonal angstroms.

chem_comp_atom.pdbx_model_Cartn_y_ideal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: An alternative y component of the coordinates for this atom in this component specified as orthogonal angstroms.

chem_comp_atom.pdbx_model_Cartn_z_ideal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: An alternative z component of the coordinates for this atom in this component specified as orthogonal angstroms.

chem comp atom.pdbx n terminal atom flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating the N-terminal group atoms in polypeptide units.

chem_comp_atom.pdbx_ordinal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: int
comment: Ordinal index for the component atom list.

chem comp atom.pdbx polymer type
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: polymer
  one of: non-polymer
comment: Is the atom in a polymer or non-polymer subcomponent in the BIRD definition.

chem_comp_atom.pdbx_ref_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: A reference to attribute ref_entity_id in category pdbx_reference_entity_list

chem_comp_atom.pdbx_residue_numbering
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: int
comment: Preferred residue numbering in the BIRD definition.

chem comp atom.pdbx stereo config
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: R
  one of: S
  one of: N
comment: The chiral configuration of the atom that is a chiral center.

chem_comp_atom.pdbx_stnd_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: A standard identifier for the atom. This data item is used when IUPAC/IUBMB nomenclature exists for labeling atoms.

chem comp atom.substruct code
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: main
  one of: side
  one of: base
  one of: phos
  one of: sugar
  one of: none
comment: This data item assigns the atom to a substructure of the component, if appropriate.

chem_comp_atom.type_symbol
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The code used to identify the atom species representing this atom type. Normally this code is the element symbol. C N O

chem_comp_atom.atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The value of attribute atom_id in category chem_comp_atom must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier.

chem_comp_atom.comp_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem comp bondCategory
type: Class
subclass of: Class
  intersection of: Category
  intersection of: Restriction
    on property: chem_comp_bondCategory
    min cardinality: 0

chem_comp_bond
type: Class
comment: Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_bondCategory> <PDBx:chem_comp_bond atom_id_1="N" atom_id_2="CA" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CA" atom_id_2="C" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="C" atom_id_2="O" comp_id="phe"> <PDBx:value_order>doub</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CA" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CG" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CG" atom_id_2="CD1" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CD1" atom_id_2="CE1" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CE1" atom_id_2="CZ" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CZ" atom_id_2="CE2" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CE2" atom_id_2="CD2" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CD2" atom_id_2="CG" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="N" atom_id_2="CA" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CA" atom_id_2="C" comp_id="val"> <PDBx:value_ord…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem comp bond.pdbx aromatic flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.pdbx aromatic flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.pdbx_ordinal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_bond.pdbx_ordinal
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.pdbx stereo config
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.pdbx stereo config
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.value dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.value dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.value dist esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.value dist esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.value order
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.value order
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.atom id 1
    cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.atom id 2
    cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.comp id
    cardinality: 1

chem_comp_bondCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category holder chem_comp_bondCategory.
sub property of: hasCategory

chem_comp_bondCategory
type: InverseFunctionalProperty
comment: This property indicates that chem_comp_bondCategory. has a category chem_comp_bond.
sub property of: hasCategoryElement
domain: chem comp bondCategory
range: chem_comp_bond

chem_comp_bondItem
type: DatatypeProperty
comment: Abstract datatype property for chem_comp_bond items.
sub property of: categoryItem
domain: chem_comp_bond

reference_to_chem_comp_bond
type: ObjectProperty
comment: cross-reference to chem_comp_bond.
sub property of: reference to
domain: chem_comp_bond

referenced_by_chem_comp_bond
type: ObjectProperty
comment: cross-reference from chem_comp_bond.
sub property of: referenced by
range: chem_comp_bond

chem comp bond.pdbx aromatic flag
type: DatatypeProperty
sub property of: chem_comp_bondItem
domain: chem_comp_bond
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating an aromatic bond.

chem_comp_bond.pdbx_ordinal
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: int
comment: Ordinal index for the component bond list.

Restriction
on property: has chem linkCategory
min cardinality: 0

Restriction
on property: has chem linkCategory
max cardinality: 1

Restriction
on property: has chem link angleCategory
min cardinality: 0

Restriction
on property: has chem link angleCategory
max cardinality: 1

Restriction
on property: has chem link bondCategory
min cardinality: 0

Restriction
on property: has chem link bondCategory
max cardinality: 1

Restriction
on property: has chem link chirCategory
min cardinality: 0

Restriction
on property: has chem link chirCategory
max cardinality: 1

Restriction
on property: has chem link chir atomCategory
min cardinality: 0

Restriction
on property: has chem link chir atomCategory
max cardinality: 1

Restriction
on property: has chem link planeCategory
min cardinality: 0

Restriction
on property: has chem link planeCategory
max cardinality: 1

Restriction
on property: has chem link plane atomCategory
min cardinality: 0

Restriction
on property: has chem link plane atomCategory
max cardinality: 1

Restriction
on property: has chem link torCategory
min cardinality: 0

Restriction
on property: has chem link torCategory
max cardinality: 1

Restriction
on property: has chem link tor valueCategory
min cardinality: 0

Restriction
on property: has chem link tor valueCategory
max cardinality: 1

Restriction
on property: has chemicalCategory
min cardinality: 0

Restriction
on property: has chemicalCategory
max cardinality: 1

Restriction
on property: has chemical conn atomCategory
min cardinality: 0

Restriction
on property: has chemical conn atomCategory
max cardinality: 1

Restriction
on property: has chemical conn bondCategory
min cardinality: 0

Restriction
on property: has chemical conn bondCategory
max cardinality: 1

Restriction
on property: has chemical formulaCategory
min cardinality: 0

Restriction
on property: has chemical formulaCategory
max cardinality: 1

Restriction
on property: has citationCategory
min cardinality: 0

Restriction
on property: has citationCategory
max cardinality: 1

Restriction
on property: has citation authorCategory
min cardinality: 0

Restriction
on property: has citation authorCategory
max cardinality: 1

Restriction
on property: has citation editorCategory
min cardinality: 0

Restriction
on property: has citation editorCategory
max cardinality: 1

Restriction
on property: has computingCategory
min cardinality: 0

Restriction
on property: has computingCategory
max cardinality: 1

Restriction
on property: has databaseCategory
min cardinality: 0

Restriction
on property: has databaseCategory
max cardinality: 1

Restriction
on property: has database 2Category
min cardinality: 0

Restriction
on property: has database 2Category
max cardinality: 1

Restriction
on property: has database PDB caveatCategory
min cardinality: 0

Restriction
on property: has database PDB caveatCategory
max cardinality: 1

Restriction
on property: has database PDB matrixCategory
min cardinality: 0

Restriction
on property: has database PDB matrixCategory
max cardinality: 1

Restriction
on property: has database PDB remarkCategory
min cardinality: 0

Restriction
on property: has database PDB remarkCategory
max cardinality: 1

Restriction
on property: has database PDB revCategory
min cardinality: 0

Restriction
on property: has database PDB revCategory
max cardinality: 1

Restriction
on property: has database PDB rev recordCategory
min cardinality: 0

Restriction
on property: has database PDB rev recordCategory
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Restriction
on property: has database PDB tvectCategory
min cardinality: 0

Restriction
on property: has database PDB tvectCategory
max cardinality: 1

Restriction
on property: has diffrnCategory
min cardinality: 0

Restriction
on property: has diffrnCategory
max cardinality: 1

Restriction
on property: has diffrn attenuatorCategory
min cardinality: 0

Restriction
on property: has diffrn attenuatorCategory
max cardinality: 1

Restriction
on property: has diffrn data frameCategory
min cardinality: 0

Restriction
on property: has diffrn data frameCategory
max cardinality: 1

Restriction
on property: has diffrn detectorCategory
min cardinality: 0

Restriction
on property: has diffrn detectorCategory
max cardinality: 1

Restriction
on property: has diffrn detector axisCategory
min cardinality: 0

Restriction
on property: has diffrn detector axisCategory
max cardinality: 1

Restriction
on property: has diffrn detector elementCategory
min cardinality: 0

Restriction
on property: has diffrn detector elementCategory
max cardinality: 1

Restriction
on property: has diffrn measurementCategory
min cardinality: 0

Restriction
on property: has diffrn measurementCategory
max cardinality: 1

Restriction
on property: has diffrn orient matrixCategory
min cardinality: 0

Restriction
on property: has diffrn orient matrixCategory
max cardinality: 1

Restriction
on property: has diffrn orient reflnCategory
min cardinality: 0

Restriction
on property: has diffrn orient reflnCategory
max cardinality: 1

Restriction
on property: has diffrn radiationCategory
min cardinality: 0

Restriction
on property: has diffrn radiationCategory
max cardinality: 1

Restriction
on property: has diffrn radiation wavelengthCategory
min cardinality: 0

Restriction
on property: has diffrn radiation wavelengthCategory
max cardinality: 1

Restriction
on property: has diffrn reflnCategory
min cardinality: 0

Restriction
on property: has diffrn reflnCategory
max cardinality: 1

Restriction
on property: has diffrn reflnsCategory
min cardinality: 0

Restriction
on property: has diffrn reflnsCategory
max cardinality: 1

Restriction
on property: has diffrn reflns classCategory
min cardinality: 0

Restriction
on property: has diffrn reflns classCategory
max cardinality: 1

Restriction
on property: has diffrn scale groupCategory
min cardinality: 0

Restriction
on property: has diffrn scale groupCategory
max cardinality: 1

Restriction
on property: has diffrn scanCategory
min cardinality: 0

Restriction
on property: has diffrn scanCategory
max cardinality: 1

Restriction
on property: has diffrn scan axisCategory
min cardinality: 0

Restriction
on property: has diffrn scan axisCategory
max cardinality: 1

Restriction
on property: has diffrn scan collectionCategory
min cardinality: 0

Restriction
on property: has diffrn scan collectionCategory
max cardinality: 1

Restriction
on property: has diffrn scan frameCategory
min cardinality: 0

Restriction
on property: has diffrn scan frameCategory
max cardinality: 1

Restriction
on property: has diffrn scan frame axisCategory
min cardinality: 0

Restriction
on property: has diffrn scan frame axisCategory
max cardinality: 1

Restriction
on property: has diffrn sourceCategory
min cardinality: 0

Restriction
on property: has diffrn sourceCategory
max cardinality: 1

Restriction
on property: has diffrn standard reflnCategory
min cardinality: 0

Restriction
on property: has diffrn standard reflnCategory
max cardinality: 1

Restriction
on property: has diffrn standardsCategory
min cardinality: 0

Restriction
on property: has diffrn standardsCategory
max cardinality: 1

Restriction
on property: has em 2d crystal entityCategory
min cardinality: 0

Restriction
on property: has em 2d crystal entityCategory
max cardinality: 1

Restriction
on property: has em 2d projection selectionCategory
min cardinality: 0

Restriction
on property: has em 2d projection selectionCategory
max cardinality: 1

Restriction
on property: has em 3d crystal entityCategory
min cardinality: 0

Restriction
on property: has em 3d crystal entityCategory
max cardinality: 1

Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
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Restriction
on property: has pdbx diffrn detector panel mappingCategory
min cardinality: 0

Restriction
on property: has pdbx diffrn detector panel mappingCategory
max cardinality: 1

Restriction
on property: has pdbx diffrn orientationCategory
min cardinality: 0

Restriction
on property: has pdbx diffrn orientationCategory
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Restriction
on property: has pdbx diffrn reflns shellCategory
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Restriction
on property: has pdbx diffrn reflns shellCategory
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Restriction
on property: has pdbx distant solvent atomsCategory
min cardinality: 0

Restriction
on property: has pdbx distant solvent atomsCategory
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Restriction
on property: has pdbx domainCategory
min cardinality: 0

Restriction
on property: has pdbx domainCategory
max cardinality: 1

Restriction
on property: has pdbx domain rangeCategory
min cardinality: 0

Restriction
on property: has pdbx domain rangeCategory
max cardinality: 1

Restriction
on property: has pdbx drug infoCategory
min cardinality: 0

Restriction
on property: has pdbx drug infoCategory
max cardinality: 1

Restriction
on property: has pdbx entity assemblyCategory
min cardinality: 0

Restriction
on property: has pdbx entity assemblyCategory
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Restriction
on property: has pdbx entity branchCategory
min cardinality: 0

Restriction
on property: has pdbx entity branchCategory
max cardinality: 1

Restriction
on property: has pdbx entity branch descriptorCategory
min cardinality: 0

Restriction
on property: has pdbx entity branch descriptorCategory
max cardinality: 1

Restriction
on property: has pdbx entity branch linkCategory
min cardinality: 0

Restriction
on property: has pdbx entity branch linkCategory
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Restriction
on property: has pdbx entity branch listCategory
min cardinality: 0

Restriction
on property: has pdbx entity branch listCategory
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Restriction
on property: has pdbx entity func bind modeCategory
min cardinality: 0

Restriction
on property: has pdbx entity func bind modeCategory
max cardinality: 1

Restriction
on property: has pdbx entity func enzymeCategory
min cardinality: 0

Restriction
on property: has pdbx entity func enzymeCategory
max cardinality: 1

Restriction
on property: has pdbx entity func otherCategory
min cardinality: 0

Restriction
on property: has pdbx entity func otherCategory
max cardinality: 1

Restriction
on property: has pdbx entity func regulatoryCategory
min cardinality: 0

Restriction
on property: has pdbx entity func regulatoryCategory
max cardinality: 1

Restriction
on property: has pdbx entity func structuralCategory
min cardinality: 0

Restriction
on property: has pdbx entity func structuralCategory
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Restriction
on property: has pdbx entity instance featureCategory
min cardinality: 0

Restriction
on property: has pdbx entity instance featureCategory
max cardinality: 1

Restriction
on property: has pdbx entity nameCategory
min cardinality: 0

Restriction
on property: has pdbx entity nameCategory
max cardinality: 1

Restriction
on property: has pdbx entity name instanceCategory
min cardinality: 0

Restriction
on property: has pdbx entity name instanceCategory
max cardinality: 1

Restriction
on property: has pdbx entity name taxonomyCategory
min cardinality: 0

Restriction
on property: has pdbx entity name taxonomyCategory
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Restriction
on property: has pdbx entity name taxonomy treeCategory
min cardinality: 0

Restriction
on property: has pdbx entity name taxonomy treeCategory
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Restriction
on property: has pdbx entity nonpolyCategory
min cardinality: 0

Restriction
on property: has pdbx entity nonpolyCategory
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Restriction
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Restriction
on property: has pdbx entity poly comp link listCategory
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Restriction
on property: has pdbx entity poly domainCategory
min cardinality: 0

Restriction
on property: has pdbx entity poly domainCategory
max cardinality: 1

Restriction
on property: has pdbx entity poly na nonstandardCategory
min cardinality: 0

Restriction
on property: has pdbx entity poly na nonstandardCategory
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Restriction
on property: has pdbx entity poly na typeCategory
min cardinality: 0

Restriction
on property: has pdbx entity poly na typeCategory
max cardinality: 1

Restriction
on property: has pdbx entity poly protein classCategory
min cardinality: 0

Restriction
on property: has pdbx entity poly protein classCategory
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Restriction
on property: has pdbx entity prod protocolCategory
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Restriction
on property: has pdbx entity prod protocolCategory
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Restriction
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Restriction
on property: has pdbx entity remappingCategory
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Restriction
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Restriction
on property: has pdbx entity src gen characterCategory
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Restriction
on property: has pdbx entity src gen chromCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen chromCategory
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Restriction
on property: has pdbx entity src gen cloneCategory
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Restriction
on property: has pdbx entity src gen cloneCategory
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Restriction
on property: has pdbx entity src gen clone ligationCategory
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Restriction
on property: has pdbx entity src gen clone ligationCategory
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Restriction
on property: has pdbx entity src gen clone recombinationCategory
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Restriction
on property: has pdbx entity src gen clone recombinationCategory
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Restriction
on property: has pdbx entity src gen depositor infoCategory
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Restriction
on property: has pdbx entity src gen depositor infoCategory
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Restriction
on property: has pdbx entity src gen expressCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen expressCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen express timepointCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen express timepointCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen fractCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen fractCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen lysisCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen lysisCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen prod digestCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen prod digestCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen prod otherCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen prod otherCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen prod other parameterCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen prod other parameterCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen prod pcrCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen prod pcrCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen proteolysisCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen proteolysisCategory
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Restriction
on property: has pdbx entity src gen pureCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen pureCategory
max cardinality: 1

Restriction
on property: has pdbx entity src gen refoldCategory
min cardinality: 0

Restriction
on property: has pdbx entity src gen refoldCategory
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Restriction
on property: has pdbx entity src synCategory
min cardinality: 0

Restriction
on property: has pdbx entity src synCategory
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Restriction
on property: has pdbx entry detailsCategory
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Restriction
on property: has pdbx entry detailsCategory
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Restriction
on property: has pdbx exptl crystal cryo treatmentCategory
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Restriction
on property: has pdbx exptl crystal cryo treatmentCategory
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Restriction
on property: has pdbx exptl crystal grow compCategory
min cardinality: 0

Restriction
on property: has pdbx exptl crystal grow compCategory
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Restriction
on property: has pdbx exptl crystal grow solCategory
min cardinality: 0

Restriction
on property: has pdbx exptl crystal grow solCategory
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Restriction
on property: has pdbx exptl pdCategory
min cardinality: 0

Restriction
on property: has pdbx exptl pdCategory
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Restriction
on property: has pdbx family group indexCategory
min cardinality: 0

Restriction
on property: has pdbx family group indexCategory
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Restriction
on property: has pdbx family prd auditCategory
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Restriction
on property: has pdbx family prd auditCategory
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Restriction
on property: has pdbx feature assemblyCategory
min cardinality: 0

Restriction
on property: has pdbx feature assemblyCategory
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Restriction
on property: has pdbx feature domainCategory
min cardinality: 0

Restriction
on property: has pdbx feature domainCategory
max cardinality: 1

Restriction
on property: has pdbx feature entryCategory
min cardinality: 0

Restriction
on property: has pdbx feature entryCategory
max cardinality: 1

Restriction
on property: has pdbx feature monomerCategory
min cardinality: 0

Restriction
on property: has pdbx feature monomerCategory
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Restriction
on property: has pdbx feature sequence rangeCategory
min cardinality: 0

Restriction
on property: has pdbx feature sequence rangeCategory
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Restriction
on property: has pdbx helical symmetryCategory
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Restriction
on property: has pdbx helical symmetryCategory
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Restriction
on property: has pdbx helical symmetry depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx helical symmetry depositor infoCategory
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Restriction
on property: has pdbx hybridCategory
min cardinality: 0

Restriction
on property: has pdbx hybridCategory
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Restriction
on property: has pdbx inhibitor infoCategory
min cardinality: 0

Restriction
on property: has pdbx inhibitor infoCategory
max cardinality: 1

Restriction
on property: has pdbx initial refinement modelCategory
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Restriction
on property: has pdbx initial refinement modelCategory
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Restriction
on property: has pdbx investigationCategory
min cardinality: 0

Restriction
on property: has pdbx investigationCategory
max cardinality: 1

Restriction
on property: has pdbx ion infoCategory
min cardinality: 0

Restriction
on property: has pdbx ion infoCategory
max cardinality: 1

Restriction
on property: has pdbx linked entityCategory
min cardinality: 0

Restriction
on property: has pdbx linked entityCategory
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Restriction
on property: has pdbx linked entity instance listCategory
min cardinality: 0

Restriction
on property: has pdbx linked entity instance listCategory
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Restriction
on property: has pdbx linked entity link listCategory
min cardinality: 0

Restriction
on property: has pdbx linked entity link listCategory
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Restriction
on property: has pdbx linked entity listCategory
min cardinality: 0

Restriction
on property: has pdbx linked entity listCategory
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Restriction
on property: has pdbx missing atom nonpolyCategory
min cardinality: 0

Restriction
on property: has pdbx missing atom nonpolyCategory
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Restriction
on property: has pdbx missing atom polyCategory
min cardinality: 0

Restriction
on property: has pdbx missing atom polyCategory
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Restriction
on property: has pdbx missing residue listCategory
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Restriction
on property: has pdbx missing residue listCategory
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Restriction
on property: has pdbx modification featureCategory
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Restriction
on property: has pdbx modification featureCategory
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Restriction
on property: has pdbx moleculeCategory
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Restriction
on property: has pdbx moleculeCategory
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Restriction
on property: has pdbx molecule featuresCategory
min cardinality: 0

Restriction
on property: has pdbx molecule featuresCategory
max cardinality: 1

Restriction
on property: has pdbx molecule features depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx molecule features depositor infoCategory
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Restriction
on property: has pdbx na strand infoCategory
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Restriction
on property: has pdbx na strand infoCategory
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Restriction
on property: has pdbx na struct keywdsCategory
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Restriction
on property: has pdbx na struct keywdsCategory
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Restriction
on property: has pdbx nmr assigned chem shift listCategory
min cardinality: 0

Restriction
on property: has pdbx nmr assigned chem shift listCategory
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Restriction
on property: has pdbx nmr chem shift experimentCategory
min cardinality: 0

Restriction
on property: has pdbx nmr chem shift experimentCategory
max cardinality: 1

Restriction
on property: has pdbx nmr chem shift refCategory
min cardinality: 0

Restriction
on property: has pdbx nmr chem shift refCategory
max cardinality: 1

Restriction
on property: has pdbx nmr chem shift referenceCategory
min cardinality: 0

Restriction
on property: has pdbx nmr chem shift referenceCategory
max cardinality: 1

Restriction
on property: has pdbx nmr chem shift softwareCategory
min cardinality: 0

Restriction
on property: has pdbx nmr chem shift softwareCategory
max cardinality: 1

Restriction
on property: has pdbx nmr computingCategory
min cardinality: 0

Restriction
on property: has pdbx nmr computingCategory
max cardinality: 1

Restriction
on property: has pdbx nmr constraint fileCategory
min cardinality: 0

Restriction
on property: has pdbx nmr constraint fileCategory
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Restriction
on property: has pdbx nmr constraintsCategory
min cardinality: 0

Restriction
on property: has pdbx nmr constraintsCategory
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Restriction
on property: has pdbx nmr detailsCategory
min cardinality: 0

Restriction
on property: has pdbx nmr detailsCategory
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Restriction
on property: has pdbx nmr ensembleCategory
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Restriction
on property: has pdbx nmr ensembleCategory
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Restriction
on property: has pdbx nmr ensemble rmsCategory
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Restriction
on property: has pdbx nmr ensemble rmsCategory
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Restriction
on property: has pdbx nmr exptlCategory
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Restriction
on property: has pdbx nmr exptlCategory
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Restriction
on property: has pdbx nmr exptl sampleCategory
min cardinality: 0

Restriction
on property: has pdbx nmr exptl sampleCategory
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Restriction
on property: has pdbx nmr exptl sample conditionsCategory
min cardinality: 0

Restriction
on property: has pdbx nmr exptl sample conditionsCategory
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Restriction
on property: has pdbx nmr force constantsCategory
min cardinality: 0

Restriction
on property: has pdbx nmr force constantsCategory
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Restriction
on property: has pdbx nmr refineCategory
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Restriction
on property: has pdbx nmr refineCategory
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Restriction
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min cardinality: 0

Restriction
on property: has pdbx nmr representativeCategory
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Restriction
on property: has pdbx nmr sample detailsCategory
min cardinality: 0

Restriction
on property: has pdbx nmr sample detailsCategory
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Restriction
on property: has pdbx nmr softwareCategory
min cardinality: 0

Restriction
on property: has pdbx nmr softwareCategory
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Restriction
on property: has pdbx nmr software taskCategory
min cardinality: 0

Restriction
on property: has pdbx nmr software taskCategory
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Restriction
on property: has pdbx nmr spectral dimCategory
min cardinality: 0

Restriction
on property: has pdbx nmr spectral dimCategory
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Restriction
on property: has pdbx nmr spectral peak listCategory
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Restriction
on property: has pdbx nmr spectral peak listCategory
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Restriction
on property: has pdbx nmr spectral peak softwareCategory
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Restriction
on property: has pdbx nmr spectral peak softwareCategory
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Restriction
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Restriction
on property: has pdbx nmr spectrometerCategory
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Restriction
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Restriction
on property: has pdbx nmr systematic chem shift offsetCategory
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Restriction
on property: has pdbx nmr uploadCategory
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Restriction
on property: has pdbx nmr uploadCategory
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Restriction
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Restriction
on property: has pdbx nonpoly schemeCategory
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Restriction
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Restriction
on property: has pdbx nonstandard listCategory
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Restriction
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Restriction
on property: has pdbx pdb compndCategory
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Restriction
on property: has pdbx pdb sourceCategory
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Restriction
on property: has pdbx pdb sourceCategory
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Restriction
on property: has pdbx phasing MAD setCategory
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Restriction
on property: has pdbx phasing MAD setCategory
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Restriction
on property: has pdbx phasing MAD set shellCategory
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Restriction
on property: has pdbx phasing MAD set shellCategory
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Restriction
on property: has pdbx phasing MAD set siteCategory
min cardinality: 0

Restriction
on property: has pdbx phasing MAD set siteCategory
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Restriction
on property: has pdbx phasing MAD shellCategory
min cardinality: 0

Restriction
on property: has pdbx phasing MAD shellCategory
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Restriction
on property: has pdbx phasing MRCategory
min cardinality: 0

Restriction
on property: has pdbx phasing MRCategory
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Restriction
on property: has pdbx phasing dmCategory
min cardinality: 0

Restriction
on property: has pdbx phasing dmCategory
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Restriction
on property: has pdbx phasing dm shellCategory
min cardinality: 0

Restriction
on property: has pdbx phasing dm shellCategory
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Restriction
on property: has pdbx point symmetryCategory
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Restriction
on property: has pdbx point symmetryCategory
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Restriction
on property: has pdbx point symmetry depositor infoCategory
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Restriction
on property: has pdbx point symmetry depositor infoCategory
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Restriction
on property: has pdbx poly seq schemeCategory
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Restriction
on property: has pdbx poly seq schemeCategory
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Restriction
on property: has pdbx post process detailsCategory
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Restriction
on property: has pdbx post process detailsCategory
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Restriction
on property: has pdbx post process statusCategory
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Restriction
on property: has pdbx post process statusCategory
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Restriction
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Restriction
on property: has pdbx prd auditCategory
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Restriction
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Restriction
on property: has pdbx prerelease seqCategory
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Restriction
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Restriction
on property: has pdbx protein infoCategory
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Restriction
on property: has pdbx re refinementCategory
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Restriction
on property: has pdbx re refinementCategory
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Restriction
on property: has pdbx reference entity linkCategory
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Restriction
on property: has pdbx reference entity linkCategory
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Restriction
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Restriction
on property: has pdbx reference entity listCategory
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Restriction
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Restriction
on property: has pdbx reference entity nonpolyCategory
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Restriction
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Restriction
on property: has pdbx reference entity polyCategory
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Restriction
on property: has pdbx reference entity poly linkCategory
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Restriction
on property: has pdbx reference entity poly linkCategory
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Restriction
on property: has pdbx reference entity poly seqCategory
min cardinality: 0

Restriction
on property: has pdbx reference entity poly seqCategory
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Restriction
on property: has pdbx reference entity sequenceCategory
min cardinality: 0

Restriction
on property: has pdbx reference entity sequenceCategory
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Restriction
on property: has pdbx reference entity src natCategory
min cardinality: 0

Restriction
on property: has pdbx reference entity src natCategory
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Restriction
on property: has pdbx reference entity subcomponentsCategory
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Restriction
on property: has pdbx reference entity subcomponentsCategory
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Restriction
on property: has pdbx reference linked entityCategory
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Restriction
on property: has pdbx reference linked entityCategory
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Restriction
on property: has pdbx reference linked entity comp linkCategory
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Restriction
on property: has pdbx reference linked entity comp linkCategory
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Restriction
on property: has pdbx reference linked entity comp listCategory
min cardinality: 0

Restriction
on property: has pdbx reference linked entity comp listCategory
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Restriction
on property: has pdbx reference linked entity linkCategory
min cardinality: 0

Restriction
on property: has pdbx reference linked entity linkCategory
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Restriction
on property: has pdbx reference moleculeCategory
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Restriction
on property: has pdbx reference moleculeCategory
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Restriction
on property: has pdbx reference molecule annotationCategory
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Restriction
on property: has pdbx reference molecule annotationCategory
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Restriction
on property: has pdbx reference molecule detailsCategory
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Restriction
on property: has pdbx reference molecule detailsCategory
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Restriction
on property: has pdbx reference molecule familyCategory
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Restriction
on property: has pdbx reference molecule familyCategory
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Restriction
on property: has pdbx reference molecule featuresCategory
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Restriction
on property: has pdbx reference molecule featuresCategory
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Restriction
on property: has pdbx reference molecule listCategory
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Restriction
on property: has pdbx reference molecule listCategory
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Restriction
on property: has pdbx reference molecule related structuresCategory
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Restriction
on property: has pdbx reference molecule related structuresCategory
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Restriction
on property: has pdbx reference molecule synonymsCategory
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Restriction
on property: has pdbx reference molecule synonymsCategory
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Restriction
on property: has pdbx reference publication listCategory
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Restriction
on property: has pdbx reference publication listCategory
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Restriction
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Restriction
on property: has pdbx refineCategory
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Restriction
on property: has pdbx refine aux fileCategory
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Restriction
on property: has pdbx refine aux fileCategory
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Restriction
on property: has pdbx refine componentCategory
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Restriction
on property: has pdbx refine componentCategory
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Restriction
on property: has pdbx refine ls restr ncsCategory
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Restriction
on property: has pdbx refine ls restr ncsCategory
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Restriction
on property: has pdbx refine tlsCategory
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Restriction
on property: has pdbx refine tlsCategory
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Restriction
on property: has pdbx refine tls groupCategory
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Restriction
on property: has pdbx refine tls groupCategory
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Restriction
on property: has pdbx refln signal binningCategory
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Restriction
on property: has pdbx refln signal binningCategory
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Restriction
on property: has pdbx reflns twinCategory
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Restriction
on property: has pdbx reflns twinCategory
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Restriction
on property: has pdbx related exp data setCategory
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Restriction
on property: has pdbx related exp data setCategory
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Restriction
on property: has pdbx remediation atom site mappingCategory
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Restriction
on property: has pdbx remediation atom site mappingCategory
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Restriction
on property: has pdbx rmch outlierCategory
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Restriction
on property: has pdbx rmch outlierCategory
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Restriction
on property: has pdbx rms devs cov by monomerCategory
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Restriction
on property: has pdbx rms devs cov by monomerCategory
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Restriction
on property: has pdbx rms devs covalentCategory
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Restriction
on property: has pdbx rms devs covalentCategory
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Restriction
on property: has pdbx robot systemCategory
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Restriction
on property: has pdbx robot systemCategory
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Restriction
on property: has pdbx seq map depositor infoCategory
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Restriction
on property: has pdbx seq map depositor infoCategory
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Restriction
on property: has pdbx sequence annotationCategory
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Restriction
on property: has pdbx sequence annotationCategory
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Restriction
on property: has pdbx sequence patternCategory
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Restriction
on property: has pdbx sequence patternCategory
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Restriction
on property: has pdbx sequence rangeCategory
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Restriction
on property: has pdbx sequence rangeCategory
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Restriction
on property: has pdbx serial crystallography data reductionCategory
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Restriction
on property: has pdbx serial crystallography data reductionCategory
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Restriction
on property: has pdbx serial crystallography measurementCategory
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Restriction
on property: has pdbx serial crystallography measurementCategory
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Restriction
on property: has pdbx serial crystallography sample deliveryCategory
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Restriction
on property: has pdbx serial crystallography sample deliveryCategory
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Restriction
on property: has pdbx serial crystallography sample delivery fixed targetCategory
min cardinality: 0

Restriction
on property: has pdbx serial crystallography sample delivery fixed targetCategory
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Restriction
on property: has pdbx serial crystallography sample delivery injectionCategory
min cardinality: 0

Restriction
on property: has pdbx serial crystallography sample delivery injectionCategory
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Restriction
on property: has pdbx sifts unp segmentsCategory
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Restriction
on property: has pdbx sifts unp segmentsCategory
max cardinality: 1

Restriction
on property: has pdbx sifts xref dbCategory
min cardinality: 0

Restriction
on property: has pdbx sifts xref dbCategory
max cardinality: 1

Restriction
on property: has pdbx sifts xref db segmentsCategory
min cardinality: 0

Restriction
on property: has pdbx sifts xref db segmentsCategory
max cardinality: 1

Restriction
on property: has pdbx soln scatterCategory
min cardinality: 0

Restriction
on property: has pdbx soln scatterCategory
max cardinality: 1

Restriction
on property: has pdbx soln scatter modelCategory
min cardinality: 0

Restriction
on property: has pdbx soln scatter modelCategory
max cardinality: 1

Restriction
on property: has pdbx solvent atom site mappingCategory
min cardinality: 0

Restriction
on property: has pdbx solvent atom site mappingCategory
max cardinality: 1

Restriction
on property: has pdbx solvent infoCategory
min cardinality: 0

Restriction
on property: has pdbx solvent infoCategory
max cardinality: 1

Restriction
on property: has pdbx sourceCategory
min cardinality: 0

Restriction
on property: has pdbx sourceCategory
max cardinality: 1

Restriction
on property: has pdbx stereochemistryCategory
min cardinality: 0

Restriction
on property: has pdbx stereochemistryCategory
max cardinality: 1

Restriction
on property: has pdbx struct assemblyCategory
min cardinality: 0

Restriction
on property: has pdbx struct assemblyCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly auth classificationCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly auth classificationCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly auth evidenceCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly auth evidenceCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly auth evidence depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly auth evidence depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly genCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly genCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly gen depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly gen depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly propCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly propCategory
max cardinality: 1

Restriction
on property: has pdbx struct assembly prop depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct assembly prop depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct asym genCategory
min cardinality: 0

Restriction
on property: has pdbx struct asym genCategory
max cardinality: 1

Restriction
on property: has pdbx struct biol funcCategory
min cardinality: 0

Restriction
on property: has pdbx struct biol funcCategory
max cardinality: 1

Restriction
on property: has pdbx struct chem comp diagnosticsCategory
min cardinality: 0

Restriction
on property: has pdbx struct chem comp diagnosticsCategory
max cardinality: 1

Restriction
on property: has pdbx struct chem comp featureCategory
min cardinality: 0

Restriction
on property: has pdbx struct chem comp featureCategory
max cardinality: 1

Restriction
on property: has pdbx struct conn angleCategory
min cardinality: 0

Restriction
on property: has pdbx struct conn angleCategory
max cardinality: 1

Restriction
on property: has pdbx struct entity instCategory
min cardinality: 0

Restriction
on property: has pdbx struct entity instCategory
max cardinality: 1

Restriction
on property: has pdbx struct group component rangeCategory
min cardinality: 0

Restriction
on property: has pdbx struct group component rangeCategory
max cardinality: 1

Restriction
on property: has pdbx struct group componentsCategory
min cardinality: 0

Restriction
on property: has pdbx struct group componentsCategory
max cardinality: 1

Restriction
on property: has pdbx struct group listCategory
min cardinality: 0

Restriction
on property: has pdbx struct group listCategory
max cardinality: 1

Restriction
on property: has pdbx struct infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct legacy oper listCategory
min cardinality: 0

Restriction
on property: has pdbx struct legacy oper listCategory
max cardinality: 1

Restriction
on property: has pdbx struct linkCategory
min cardinality: 0

Restriction
on property: has pdbx struct linkCategory
max cardinality: 1

Restriction
on property: has pdbx struct mod residueCategory
min cardinality: 0

Restriction
on property: has pdbx struct mod residueCategory
max cardinality: 1

Restriction
on property: has pdbx struct msym genCategory
min cardinality: 0

Restriction
on property: has pdbx struct msym genCategory
max cardinality: 1

Restriction
on property: has pdbx struct ncs virus genCategory
min cardinality: 0

Restriction
on property: has pdbx struct ncs virus genCategory
max cardinality: 1

Restriction
on property: has pdbx struct oper listCategory
min cardinality: 0

Restriction
on property: has pdbx struct oper listCategory
max cardinality: 1

Restriction
on property: has pdbx struct oper list depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct oper list depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct pack genCategory
min cardinality: 0

Restriction
on property: has pdbx struct pack genCategory
max cardinality: 1

Restriction
on property: has pdbx struct ref seq deletionCategory
min cardinality: 0

Restriction
on property: has pdbx struct ref seq deletionCategory
max cardinality: 1

Restriction
on property: has pdbx struct ref seq depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct ref seq depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct ref seq dif depositor infoCategory
min cardinality: 0

Restriction
on property: has pdbx struct ref seq dif depositor infoCategory
max cardinality: 1

Restriction
on property: has pdbx struct ref seq featureCategory
min cardinality: 0

Restriction
on property: has pdbx struct ref seq featureCategory
max cardinality: 1

Restriction
on property: has pdbx struct ref seq feature propCategory
min cardinality: 0

Restriction
on property: has pdbx struct ref seq feature propCategory
max cardinality: 1

Restriction
on property: has pdbx struct ref seq insertionCategory
min cardinality: 0

Restriction
on property: has pdbx struct ref seq insertionCategory
max cardinality: 1

Restriction
on property: has pdbx struct sheet hbondCategory
min cardinality: 0

Restriction
on property: has pdbx struct sheet hbondCategory
max cardinality: 1

Restriction
on property: has pdbx struct special symmetryCategory
min cardinality: 0

Restriction
on property: has pdbx struct special symmetryCategory
max cardinality: 1

Restriction
on property: has pdbx sugar phosphate geometryCategory
min cardinality: 0

Restriction
on property: has pdbx sugar phosphate geometryCategory
max cardinality: 1

Restriction
on property: has pdbx summary flagsCategory
min cardinality: 0

Restriction
on property: has pdbx summary flagsCategory
max cardinality: 1

Restriction
on property: has pdbx supporting exp data setCategory
min cardinality: 0

Restriction
on property: has pdbx supporting exp data setCategory
max cardinality: 1

Restriction
on property: has pdbx tableinfoCategory
min cardinality: 0

Restriction
on property: has pdbx tableinfoCategory
max cardinality: 1

Restriction
on property: has pdbx trna infoCategory
min cardinality: 0

Restriction
on property: has pdbx trna infoCategory
max cardinality: 1

Restriction
on property: has pdbx unobs or zero occ atomsCategory
min cardinality: 0

Restriction
on property: has pdbx unobs or zero occ atomsCategory
max cardinality: 1

Restriction
on property: has pdbx unobs or zero occ residuesCategory
min cardinality: 0

Restriction
on property: has pdbx unobs or zero occ residuesCategory
max cardinality: 1

Restriction
on property: has pdbx unpairCategory
min cardinality: 0

Restriction
on property: has pdbx unpairCategory
max cardinality: 1

Restriction
on property: has pdbx val angleCategory
min cardinality: 0

Restriction
on property: has pdbx val angleCategory
max cardinality: 1

Restriction
on property: has pdbx val bondCategory
min cardinality: 0

Restriction
on property: has pdbx val bondCategory
max cardinality: 1

Restriction
on property: has pdbx val chiralCategory
min cardinality: 0

Restriction
on property: has pdbx val chiralCategory
max cardinality: 1

Restriction
on property: has pdbx val contactCategory
min cardinality: 0

Restriction
on property: has pdbx val contactCategory
max cardinality: 1

Restriction
on property: has pdbx val sym contactCategory
min cardinality: 0

Restriction
on property: has pdbx val sym contactCategory
max cardinality: 1

Restriction
on property: has pdbx validate chiralCategory
min cardinality: 0

Restriction
on property: has pdbx validate chiralCategory
max cardinality: 1

Restriction
on property: has pdbx validate close contactCategory
min cardinality: 0

Restriction
on property: has pdbx validate close contactCategory
max cardinality: 1

Restriction
on property: has pdbx validate main chain planeCategory
min cardinality: 0

Restriction
on property: has pdbx validate main chain planeCategory
max cardinality: 1

Restriction
on property: has pdbx validate peptide omegaCategory
min cardinality: 0

Restriction
on property: has pdbx validate peptide omegaCategory
max cardinality: 1

Restriction
on property: has pdbx validate planesCategory
min cardinality: 0

Restriction
on property: has pdbx validate planesCategory
max cardinality: 1

Restriction
on property: has pdbx validate planes atomCategory
min cardinality: 0

Restriction
on property: has pdbx validate planes atomCategory
max cardinality: 1

Restriction
on property: has pdbx validate polymer linkageCategory
min cardinality: 0

Restriction
on property: has pdbx validate polymer linkageCategory
max cardinality: 1

Restriction
on property: has pdbx validate rmsd angleCategory
min cardinality: 0

Restriction
on property: has pdbx validate rmsd angleCategory
max cardinality: 1

Restriction
on property: has pdbx validate rmsd bondCategory
min cardinality: 0

Restriction
on property: has pdbx validate rmsd bondCategory
max cardinality: 1

Restriction
on property: has pdbx validate symm contactCategory
min cardinality: 0

Restriction
on property: has pdbx validate symm contactCategory
max cardinality: 1

Restriction
on property: has pdbx validate torsionCategory
min cardinality: 0

Restriction
on property: has pdbx validate torsionCategory
max cardinality: 1

Restriction
on property: has pdbx versionCategory
min cardinality: 0

Restriction
on property: has pdbx versionCategory
max cardinality: 1

Restriction
on property: has pdbx view categoryCategory
min cardinality: 0

Restriction
on property: has pdbx view categoryCategory
max cardinality: 1

Restriction
on property: has pdbx view category groupCategory
min cardinality: 0

Restriction
on property: has pdbx view category groupCategory
max cardinality: 1

Restriction
on property: has pdbx view itemCategory
min cardinality: 0

Restriction
on property: has pdbx view itemCategory
max cardinality: 1

Restriction
on property: has pdbx virtual angleCategory
min cardinality: 0

Restriction
on property: has pdbx virtual angleCategory
max cardinality: 1

Restriction
on property: has pdbx virtual bondCategory
min cardinality: 0

Restriction
on property: has pdbx virtual bondCategory
max cardinality: 1

Restriction
on property: has pdbx virtual torsionCategory
min cardinality: 0

Restriction
on property: has pdbx virtual torsionCategory
max cardinality: 1

Restriction
on property: has pdbx xplor fileCategory
min cardinality: 0

Restriction
on property: has pdbx xplor fileCategory
max cardinality: 1

Restriction
on property: has phasingCategory
min cardinality: 0

Restriction
on property: has phasingCategory
max cardinality: 1

Restriction
on property: has phasing MADCategory
min cardinality: 0

Restriction
on property: has phasing MADCategory
max cardinality: 1

Restriction
on property: has phasing MAD clustCategory
min cardinality: 0

Restriction
on property: has phasing MAD clustCategory
max cardinality: 1

Restriction
on property: has phasing MAD exptCategory
min cardinality: 0

Restriction
on property: has phasing MAD exptCategory
max cardinality: 1

Restriction
on property: has phasing MAD ratioCategory
min cardinality: 0

Restriction
on property: has phasing MAD ratioCategory
max cardinality: 1

Restriction
on property: has phasing MAD setCategory
min cardinality: 0

Restriction
on property: has phasing MAD setCategory
max cardinality: 1

Restriction
on property: has phasing MIRCategory
min cardinality: 0

Restriction
on property: has phasing MIRCategory
max cardinality: 1

Restriction
on property: has phasing MIR derCategory
min cardinality: 0

Restriction
on property: has phasing MIR derCategory
max cardinality: 1

Restriction
on property: has phasing MIR der reflnCategory
min cardinality: 0

Restriction
on property: has phasing MIR der reflnCategory
max cardinality: 1

Restriction
on property: has phasing MIR der shellCategory
min cardinality: 0

Restriction
on property: has phasing MIR der shellCategory
max cardinality: 1

Restriction
on property: has phasing MIR der siteCategory
min cardinality: 0

Restriction
on property: has phasing MIR der siteCategory
max cardinality: 1

Restriction
on property: has phasing MIR shellCategory
min cardinality: 0

Restriction
on property: has phasing MIR shellCategory
max cardinality: 1

Restriction
on property: has phasing averagingCategory
min cardinality: 0

Restriction
on property: has phasing averagingCategory
max cardinality: 1

Restriction
on property: has phasing isomorphousCategory
min cardinality: 0

Restriction
on property: has phasing isomorphousCategory
max cardinality: 1

Restriction
on property: has phasing setCategory
min cardinality: 0

Restriction
on property: has phasing setCategory
max cardinality: 1

Restriction
on property: has phasing set reflnCategory
min cardinality: 0

Restriction
on property: has phasing set reflnCategory
max cardinality: 1

Restriction
on property: has publCategory
min cardinality: 0

Restriction
on property: has publCategory
max cardinality: 1

Restriction
on property: has publ authorCategory
min cardinality: 0

Restriction
on property: has publ authorCategory
max cardinality: 1

Restriction
on property: has publ bodyCategory
min cardinality: 0

Restriction
on property: has publ bodyCategory
max cardinality: 1

Restriction
on property: has publ manuscript inclCategory
min cardinality: 0

Restriction
on property: has publ manuscript inclCategory
max cardinality: 1

Restriction
on property: has refineCategory
min cardinality: 0

Restriction
on property: has refineCategory
max cardinality: 1

Restriction
on property: has refine B isoCategory
min cardinality: 0

Restriction
on property: has refine B isoCategory
max cardinality: 1

Restriction
on property: has refine analyzeCategory
min cardinality: 0

Restriction
on property: has refine analyzeCategory
max cardinality: 1

Restriction
on property: has refine funct minimizedCategory
min cardinality: 0

Restriction
on property: has refine funct minimizedCategory
max cardinality: 1

Restriction
on property: has refine histCategory
min cardinality: 0

Restriction
on property: has refine histCategory
max cardinality: 1

Restriction
on property: has refine ls classCategory
min cardinality: 0

Restriction
on property: has refine ls classCategory
max cardinality: 1

Restriction
on property: has refine ls restrCategory
min cardinality: 0

Restriction
on property: has refine ls restrCategory
max cardinality: 1

Restriction
on property: has refine ls restr ncsCategory
min cardinality: 0

Restriction
on property: has refine ls restr ncsCategory
max cardinality: 1

Restriction
on property: has refine ls restr typeCategory
min cardinality: 0

Restriction
on property: has refine ls restr typeCategory
max cardinality: 1

Restriction
on property: has refine ls shellCategory
min cardinality: 0

Restriction
on property: has refine ls shellCategory
max cardinality: 1

Restriction
on property: has refine occupancyCategory
min cardinality: 0

Restriction
on property: has refine occupancyCategory
max cardinality: 1

Restriction
on property: has reflnCategory
min cardinality: 0

Restriction
on property: has reflnCategory
max cardinality: 1

Restriction
on property: has refln sys absCategory
min cardinality: 0

Restriction
on property: has refln sys absCategory
max cardinality: 1

Restriction
on property: has reflnsCategory
min cardinality: 0

Restriction
on property: has reflnsCategory
max cardinality: 1

Restriction
on property: has reflns classCategory
min cardinality: 0

Restriction
on property: has reflns classCategory
max cardinality: 1

Restriction
on property: has reflns scaleCategory
min cardinality: 0

Restriction
on property: has reflns scaleCategory
max cardinality: 1

Restriction
on property: has reflns shellCategory
min cardinality: 0

Restriction
on property: has reflns shellCategory
max cardinality: 1

Restriction
on property: has softwareCategory
min cardinality: 0

Restriction
on property: has softwareCategory
max cardinality: 1

Restriction
on property: has space groupCategory
min cardinality: 0

Restriction
on property: has space groupCategory
max cardinality: 1

Restriction
on property: has space group symopCategory
min cardinality: 0

Restriction
on property: has space group symopCategory
max cardinality: 1

Restriction
on property: has structCategory
min cardinality: 0

Restriction
on property: has structCategory
max cardinality: 1

Restriction
on property: has struct asymCategory
min cardinality: 0

Restriction
on property: has struct asymCategory
max cardinality: 1

Restriction
on property: has struct biolCategory
min cardinality: 0

Restriction
on property: has struct biolCategory
max cardinality: 1

Restriction
on property: has struct biol genCategory
min cardinality: 0

Restriction
on property: has struct biol genCategory
max cardinality: 1

Restriction
on property: has struct biol keywordsCategory
min cardinality: 0

Restriction
on property: has struct biol keywordsCategory
max cardinality: 1

Restriction
on property: has struct biol viewCategory
min cardinality: 0

Restriction
on property: has struct biol viewCategory
max cardinality: 1

Restriction
on property: has struct confCategory
min cardinality: 0

Restriction
on property: has struct confCategory
max cardinality: 1

Restriction
on property: has struct conf typeCategory
min cardinality: 0

Restriction
on property: has struct conf typeCategory
max cardinality: 1

Restriction
on property: has struct connCategory
min cardinality: 0

Restriction
on property: has struct connCategory
max cardinality: 1

Restriction
on property: has struct conn typeCategory
min cardinality: 0

Restriction
on property: has struct conn typeCategory
max cardinality: 1

Restriction
on property: has struct keywordsCategory
min cardinality: 0

Restriction
on property: has struct keywordsCategory
max cardinality: 1

Restriction
on property: has struct mon detailsCategory
min cardinality: 0

Restriction
on property: has struct mon detailsCategory
max cardinality: 1

Restriction
on property: has struct mon nuclCategory
min cardinality: 0

Restriction
on property: has struct mon nuclCategory
max cardinality: 1

Restriction
on property: has struct mon protCategory
min cardinality: 0

Restriction
on property: has struct mon protCategory
max cardinality: 1

Restriction
on property: has struct mon prot cisCategory
min cardinality: 0

Restriction
on property: has struct mon prot cisCategory
max cardinality: 1

Restriction
on property: has struct ncs domCategory
min cardinality: 0

Restriction
on property: has struct ncs domCategory
max cardinality: 1

Restriction
on property: has struct ncs dom limCategory
min cardinality: 0

Restriction
on property: has struct ncs dom limCategory
max cardinality: 1

Restriction
on property: has struct ncs ensCategory
min cardinality: 0

Restriction
on property: has struct ncs ensCategory
max cardinality: 1

Restriction
on property: has struct ncs ens genCategory
min cardinality: 0

Restriction
on property: has struct ncs ens genCategory
max cardinality: 1

Restriction
on property: has struct ncs operCategory
min cardinality: 0

Restriction
on property: has struct ncs operCategory
max cardinality: 1

Restriction
on property: has struct refCategory
min cardinality: 0

Restriction
on property: has struct refCategory
max cardinality: 1

Restriction
on property: has struct ref seqCategory
min cardinality: 0

Restriction
on property: has struct ref seqCategory
max cardinality: 1

Restriction
on property: has struct ref seq difCategory
min cardinality: 0

Restriction
on property: has struct ref seq difCategory
max cardinality: 1

Restriction
on property: has struct sheetCategory
min cardinality: 0

Restriction
on property: has struct sheetCategory
max cardinality: 1

Restriction
on property: has struct sheet hbondCategory
min cardinality: 0

Restriction
on property: has struct sheet hbondCategory
max cardinality: 1

Restriction
on property: has struct sheet orderCategory
min cardinality: 0

Restriction
on property: has struct sheet orderCategory
max cardinality: 1

Restriction
on property: has struct sheet rangeCategory
min cardinality: 0

Restriction
on property: has struct sheet rangeCategory
max cardinality: 1

Restriction
on property: has struct sheet topologyCategory
min cardinality: 0

Restriction
on property: has struct sheet topologyCategory
max cardinality: 1

Restriction
on property: has struct siteCategory
min cardinality: 0

Restriction
on property: has struct siteCategory
max cardinality: 1

Restriction
on property: has struct site genCategory
min cardinality: 0

Restriction
on property: has struct site genCategory
max cardinality: 1

Restriction
on property: has struct site keywordsCategory
min cardinality: 0

Restriction
on property: has struct site keywordsCategory
max cardinality: 1

Restriction
on property: has struct site viewCategory
min cardinality: 0

Restriction
on property: has struct site viewCategory
max cardinality: 1

Restriction
on property: has symmetryCategory
min cardinality: 0

Restriction
on property: has symmetryCategory
max cardinality: 1

Restriction
on property: has symmetry equivCategory
min cardinality: 0

Restriction
on property: has symmetry equivCategory
max cardinality: 1

Restriction
on property: has valence paramCategory
min cardinality: 0

Restriction
on property: has valence paramCategory
max cardinality: 1

Restriction
on property: has valence refCategory
min cardinality: 0

Restriction
on property: has valence refCategory
max cardinality: 1

Restriction
on property: atom_site.aniso_U13_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U13_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_U22
min cardinality: 0

Restriction
on property: atom_site.aniso_U22
max cardinality: 1

Restriction
on property: atom_site.aniso_U22_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U22_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_U23
min cardinality: 0

Restriction
on property: atom_site.aniso_U23
max cardinality: 1

Restriction
on property: atom_site.aniso_U23_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U23_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_U33
min cardinality: 0

Restriction
on property: atom_site.aniso_U33
max cardinality: 1

Restriction
on property: atom_site.aniso_U33_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U33_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_ratio
min cardinality: 0

Restriction
on property: atom_site.aniso_ratio
max cardinality: 1

Restriction
on property: atom_site.attached_hydrogens
min cardinality: 0

Restriction
on property: atom_site.attached_hydrogens
max cardinality: 1

Restriction
on property: atom_site.auth_asym_id
min cardinality: 1

Restriction
on property: atom_site.auth_asym_id
max cardinality: 1

Restriction
on property: atom_site.auth_atom_id
min cardinality: 0

Restriction
on property: atom_site.auth_atom_id
max cardinality: 1

Restriction
on property: atom_site.auth_comp_id
min cardinality: 0

Restriction
on property: atom_site.auth_comp_id
max cardinality: 1

Restriction
on property: atom_site.auth_seq_id
min cardinality: 0

Restriction
on property: atom_site.auth_seq_id
max cardinality: 1

Restriction
on property: atom_site.calc_attached_atom
min cardinality: 0

Restriction
on property: atom_site.calc_attached_atom
max cardinality: 1

Restriction
on property: atom site.calc flag
min cardinality: 0

Restriction
on property: atom site.calc flag
max cardinality: 1

Restriction
on property: atom_site.chemical_conn_number
min cardinality: 0

Restriction
on property: atom_site.chemical_conn_number
max cardinality: 1

Restriction
on property: atom_site.constraints
min cardinality: 0

Restriction
on property: atom_site.constraints
max cardinality: 1

Restriction
on property: atom_site.details
min cardinality: 0

Restriction
on property: atom_site.details
max cardinality: 1

Restriction
on property: atom_site.disorder_assembly
min cardinality: 0

Restriction
on property: atom_site.disorder_assembly
max cardinality: 1

Restriction
on property: atom_site.disorder_group
min cardinality: 0

Restriction
on property: atom_site.disorder_group
max cardinality: 1

Restriction
on property: atom_site.footnote_id
min cardinality: 0

Restriction
on property: atom_site.footnote_id
max cardinality: 1

Restriction
on property: atom_site.fract_x
min cardinality: 0

Restriction
on property: atom_site.fract_x
max cardinality: 1

Restriction
on property: atom_site.fract_x_esd
min cardinality: 0

Restriction
on property: atom_site.fract_x_esd
max cardinality: 1

Restriction
on property: atom_site.fract_y
min cardinality: 0

Restriction
on property: atom_site.fract_y
max cardinality: 1

Restriction
on property: atom_site.fract_y_esd
min cardinality: 0

Restriction
on property: atom_site.fract_y_esd
max cardinality: 1

Restriction
on property: atom_site.fract_z
min cardinality: 0

Restriction
on property: atom_site.fract_z
max cardinality: 1

Restriction
on property: atom_site.fract_z_esd
min cardinality: 0

Restriction
on property: atom_site.fract_z_esd
max cardinality: 1

Restriction
on property: atom site.group PDB
min cardinality: 0

Restriction
on property: atom site.group PDB
max cardinality: 1

Restriction
on property: atom_site.label_alt_id
min cardinality: 1

Restriction
on property: atom_site.label_alt_id
max cardinality: 1

Restriction
on property: atom_site.label_asym_id
min cardinality: 1

Restriction
on property: atom_site.label_asym_id
max cardinality: 1

Restriction
on property: atom_site.label_atom_id
min cardinality: 1

Restriction
on property: atom_site.label_atom_id
max cardinality: 1

Restriction
on property: atom_site.label_comp_id
min cardinality: 1

Restriction
on property: atom_site.label_comp_id
max cardinality: 1

Restriction
on property: atom_site.label_entity_id
min cardinality: 1

Restriction
on property: atom_site.label_entity_id
max cardinality: 1

Restriction
on property: atom_site.label_seq_id
min cardinality: 1

Restriction
on property: atom_site.label_seq_id
max cardinality: 1

Restriction
on property: atom_site.occupancy
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Restriction
on property: atom_site.occupancy
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Restriction
on property: atom_site.occupancy_esd
min cardinality: 0

Restriction
on property: atom_site.occupancy_esd
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Restriction
on property: atom_site.pdbx_PDB_atom_name
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_atom_name
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Restriction
on property: atom_site.pdbx_PDB_ins_code
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_ins_code
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Restriction
on property: atom_site.pdbx_PDB_model_num
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_model_num
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Restriction
on property: atom_site.pdbx_PDB_residue_name
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_residue_name
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Restriction
on property: atom_site.pdbx_PDB_residue_no
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Restriction
on property: atom_site.pdbx_PDB_residue_no
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Restriction
on property: atom_site.pdbx_PDB_strand_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_strand_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_atom_ambiguity
min cardinality: 0

Restriction
on property: atom_site.pdbx_atom_ambiguity
max cardinality: 1

Restriction
on property: atom_site.pdbx_atom_group
min cardinality: 0

Restriction
on property: atom_site.pdbx_atom_group
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_alt_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_alt_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_asym_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_asym_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_atom_name
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_atom_name
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_comp_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_comp_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_seq_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_seq_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_formal_charge
min cardinality: 0

Restriction
on property: atom_site.pdbx_formal_charge
max cardinality: 1

Restriction
on property: atom_site.pdbx_group_NDB
min cardinality: 0

Restriction
on property: atom_site.pdbx_group_NDB
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Restriction
on property: atom_site.pdbx_label_index
min cardinality: 0

Restriction
on property: atom_site.pdbx_label_index
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Restriction
on property: atom_site.pdbx_label_seq_num
min cardinality: 0

Restriction
on property: atom_site.pdbx_label_seq_num
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Restriction
on property: atom_site.pdbx_ncs_dom_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_ncs_dom_id
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Restriction
on property: atom_site.pdbx_not_in_asym
min cardinality: 0

Restriction
on property: atom_site.pdbx_not_in_asym
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Restriction
on property: atom_site.pdbx_sifts_xref_db_acc
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Restriction
on property: atom_site.pdbx_sifts_xref_db_acc
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Restriction
on property: atom_site.pdbx_sifts_xref_db_name
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Restriction
on property: atom_site.pdbx_sifts_xref_db_name
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Restriction
on property: atom_site.pdbx_sifts_xref_db_num
min cardinality: 0

Restriction
on property: atom_site.pdbx_sifts_xref_db_num
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Restriction
on property: atom_site.pdbx_sifts_xref_db_res
min cardinality: 0

Restriction
on property: atom_site.pdbx_sifts_xref_db_res
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Restriction
on property: atom_site.pdbx_struct_group_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_struct_group_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_tls_group_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_tls_group_id
max cardinality: 1

Restriction
on property: atom site.refinement flags
min cardinality: 0

Restriction
on property: atom site.refinement flags
max cardinality: 1

Restriction
on property: atom site.refinement flags adp
min cardinality: 0

Restriction
on property: atom site.refinement flags adp
max cardinality: 1

Restriction
on property: atom site.refinement flags occupancy
min cardinality: 0

Restriction
on property: atom site.refinement flags occupancy
max cardinality: 1

Restriction
on property: atom site.refinement flags posn
min cardinality: 0

Restriction
on property: atom site.refinement flags posn
max cardinality: 1

Restriction
on property: atom_site.restraints
min cardinality: 0

Restriction
on property: atom_site.restraints
max cardinality: 1

Restriction
on property: atom_site.symmetry_multiplicity
min cardinality: 0

Restriction
on property: atom_site.symmetry_multiplicity
max cardinality: 1

Restriction
on property: atom site.thermal displace type
min cardinality: 0

Restriction
on property: atom site.thermal displace type
max cardinality: 1

Restriction
on property: atom_site.type_symbol
min cardinality: 1

Restriction
on property: atom_site.type_symbol
max cardinality: 1

Restriction
on property: atom_site.id
cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_auth_atom_name
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_auth_atom_name
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_auth_comp_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_auth_comp_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_auth_seq_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_auth_seq_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_alt_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_alt_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_asym_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_asym_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_atom_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_atom_id
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Restriction
on property: atom_site_anisotrop.pdbx_label_comp_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_comp_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_ins_code
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_ins_code
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_seq_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_seq_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_not_in_asym
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_not_in_asym
max cardinality: 1

Restriction
on property: atom_site_anisotrop.ratio
min cardinality: 0

Restriction
on property: atom_site_anisotrop.ratio
max cardinality: 1

Restriction
on property: atom_site_anisotrop.type_symbol
min cardinality: 1

Restriction
on property: atom_site_anisotrop.type_symbol
max cardinality: 1

Restriction
on property: atom_site_anisotrop.id
cardinality: 1

Restriction
on property: chem comp.pdbx release status
min cardinality: 0

Restriction
on property: chem comp.pdbx release status
max cardinality: 1

Restriction
on property: chem_comp.pdbx_replaced_by
min cardinality: 0

Restriction
on property: chem_comp.pdbx_replaced_by
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Restriction
on property: chem_comp.pdbx_replaces
min cardinality: 0

Restriction
on property: chem_comp.pdbx_replaces
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Restriction
on property: chem_comp.pdbx_reserved_name
min cardinality: 0

Restriction
on property: chem_comp.pdbx_reserved_name
max cardinality: 1

Restriction
on property: chem_comp.pdbx_smiles
min cardinality: 0

Restriction
on property: chem_comp.pdbx_smiles
max cardinality: 1

Restriction
on property: chem_comp.pdbx_status
min cardinality: 0

Restriction
on property: chem_comp.pdbx_status
max cardinality: 1

Restriction
on property: chem_comp.pdbx_subcomponent_list
min cardinality: 0

Restriction
on property: chem_comp.pdbx_subcomponent_list
max cardinality: 1

Restriction
on property: chem_comp.pdbx_synonyms
min cardinality: 0

Restriction
on property: chem_comp.pdbx_synonyms
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Restriction
on property: chem_comp.pdbx_type
min cardinality: 0

Restriction
on property: chem_comp.pdbx_type
max cardinality: 1

Restriction
on property: chem_comp.pdbx_type_modified
min cardinality: 0

Restriction
on property: chem_comp.pdbx_type_modified
max cardinality: 1

Restriction
on property: chem_comp.three_letter_code
min cardinality: 0

Restriction
on property: chem_comp.three_letter_code
max cardinality: 1

Restriction
on property: chem comp.type
min cardinality: 1

Restriction
on property: chem comp.type
max cardinality: 1

Restriction
on property: chem_comp.id
cardinality: 1