data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level AJP AJP Digitonin NON-POLYMER 177 85 . data_comp_AJP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z AJP C01 C CH3 0 96.297 98.293 114.711 AJP C02 C CH1 0 97.142 99.174 115.617 AJP C03 C CH2 0 96.539 99.329 117.012 AJP C04 C CH2 0 97.373 100.272 117.865 AJP C05 C CT 0 97.595 101.617 117.190 AJP C06 C CH1 0 98.546 102.568 117.929 AJP C07 C CH1 0 97.862 103.948 117.827 AJP C08 C CH1 0 96.634 103.681 116.925 AJP O09 O O2 0 96.341 102.288 117.140 AJP C10 C CH1 0 95.504 104.610 117.418 AJP C11 C CH1 0 96.232 105.572 118.371 AJP C12 C CT 0 97.287 104.685 119.075 AJP C13 C CH2 0 98.265 105.632 119.768 AJP C14 C CH2 0 97.558 106.594 120.731 AJP C15 C CH1 0 96.415 107.398 120.082 AJP C16 C CH1 0 95.432 106.485 119.297 AJP C17 C CH2 0 94.414 107.316 118.515 AJP C18 C CH2 0 93.687 108.325 119.403 AJP C19 C CH1 0 94.681 109.211 120.150 AJP C20 C CT 0 95.679 108.401 121.034 AJP C21 C CH2 0 96.670 109.428 121.638 AJP C22 C CH1 0 96.006 110.582 122.382 AJP C23 C CH1 0 95.001 111.320 121.504 AJP C24 C CH2 0 93.989 110.368 120.889 AJP O25 O O2 0 94.317 112.288 122.318 AJP C26 C CH1 0 94.323 113.633 121.904 AJP C27 C CH1 0 93.407 114.430 122.826 AJP C28 C CH1 0 93.475 115.923 122.502 AJP C29 C CH1 0 94.923 116.403 122.459 AJP C30 C CH1 0 95.744 115.528 121.513 AJP O31 O O2 0 95.652 114.155 121.947 AJP C32 C CH2 0 97.216 115.878 121.464 AJP O33 O OH1 0 97.416 117.208 120.989 AJP O34 O O2 0 95.472 116.318 123.785 AJP C35 C CH1 0 95.849 117.507 124.439 AJP C36 C CH1 0 96.336 117.175 125.849 AJP C37 C CH1 0 96.728 118.477 126.545 AJP C38 C CH1 0 97.801 119.194 125.746 AJP C39 C CH1 0 97.316 119.425 124.306 AJP O40 O O2 0 96.896 118.165 123.718 AJP C41 C CH2 0 98.383 119.998 123.398 AJP O42 O OH1 0 99.500 119.118 123.268 AJP O43 O OH1 0 98.108 120.449 126.352 AJP O44 O O2 0 97.230 118.201 127.864 AJP C45 C CH1 0 96.483 118.713 128.945 AJP C46 C CH1 0 97.053 118.162 130.248 AJP C47 C CH1 0 96.291 118.743 131.435 AJP C48 C CH1 0 96.266 120.266 131.367 AJP C49 C CH2 0 95.756 120.715 130.009 AJP O50 O O2 0 96.538 120.141 128.953 AJP O51 O OH1 0 95.414 120.795 132.387 AJP O52 O OH1 0 96.900 118.311 132.650 AJP O53 O OH1 0 96.987 116.739 130.248 AJP O54 O O2 0 95.301 116.531 126.611 AJP C55 C CH1 0 95.533 115.373 127.394 AJP C56 C CH1 0 95.021 114.169 126.609 AJP C57 C CH1 0 95.334 112.863 127.342 AJP C58 C CH1 0 96.804 112.780 127.716 AJP C59 C CH1 0 97.196 114.023 128.521 AJP O60 O O2 0 96.917 115.206 127.734 AJP C61 C CH2 0 98.663 114.065 128.891 AJP O62 O OH1 0 99.500 114.181 127.741 AJP O63 O OH1 0 97.614 112.676 126.541 AJP O64 O O2 0 95.003 111.761 126.479 AJP C65 C CH1 0 93.988 110.885 126.911 AJP C66 C CH1 0 93.630 109.945 125.766 AJP C67 C CH1 0 92.596 108.923 126.231 AJP C68 C CH1 0 93.057 108.212 127.498 AJP C69 C CH1 0 93.441 109.232 128.573 AJP O70 O O2 0 94.435 110.139 128.043 AJP C71 C CH2 0 94.039 108.595 129.805 AJP O72 O OH1 0 93.044 107.928 130.579 AJP O73 O OH1 0 92.017 107.372 127.998 AJP O74 O OH1 0 92.363 107.974 125.191 AJP O75 O OH1 0 93.143 110.692 124.655 AJP O76 O OH1 0 93.614 114.285 126.409 AJP O77 O OH1 0 92.727 116.653 123.475 AJP O78 O OH1 0 92.069 113.951 122.708 AJP O79 O OH1 0 97.014 111.500 122.830 AJP C80 C CH3 0 94.959 107.663 122.192 AJP C81 C CH3 0 96.704 103.703 120.107 AJP O82 O OH1 0 94.433 103.920 118.056 AJP C83 C CH3 0 100.007 102.549 117.486 AJP O84 O O2 0 98.104 101.428 115.865 AJP C85 C CH2 0 97.331 100.562 115.022 AJP H1 H H 0 96.304 98.646 113.806 AJP H2 H H 0 95.382 98.268 115.038 AJP H3 H H 0 96.660 97.392 114.707 AJP H4 H H 0 98.034 98.755 115.709 AJP H5 H H 0 95.626 99.677 116.939 AJP H6 H H 0 96.488 98.453 117.447 AJP H7 H H 0 98.242 99.856 118.047 AJP H8 H H 0 96.921 100.413 118.723 AJP H9 H H 0 98.542 102.299 118.881 AJP H10 H H 0 98.468 104.566 117.353 AJP H11 H H 0 96.862 103.846 115.978 AJP H12 H H 0 95.147 105.128 116.667 AJP H13 H H 0 96.745 106.185 117.795 AJP H14 H H 0 98.742 106.151 119.093 AJP H15 H H 0 98.924 105.110 120.263 AJP H16 H H 0 98.225 107.217 121.081 AJP H17 H H 0 97.205 106.085 121.487 AJP H18 H H 0 96.853 107.958 119.396 AJP H19 H H 0 94.939 105.928 119.932 AJP H20 H H 0 93.756 106.720 118.107 AJP H21 H H 0 94.875 107.794 117.797 AJP H22 H H 0 93.122 107.848 120.043 AJP H23 H H 0 93.108 108.886 118.847 AJP H24 H H 0 95.229 109.636 119.454 AJP H25 H H 0 97.220 109.799 120.913 AJP H26 H H 0 97.274 108.966 122.260 AJP H27 H H 0 95.543 110.232 123.172 AJP H28 H H 0 95.489 111.777 120.774 AJP H29 H H 0 93.414 110.011 121.590 AJP H30 H H 0 93.432 110.859 120.258 AJP H31 H H 0 93.983 113.690 120.973 AJP H32 H H 0 93.705 114.296 123.755 AJP H33 H H 0 93.063 116.071 121.613 AJP H34 H H 0 94.945 117.347 122.140 AJP H35 H H 0 95.367 115.602 120.603 AJP H36 H H 0 97.677 115.251 120.869 AJP H37 H H 0 97.606 115.791 122.358 AJP H38 H H 0 97.334 117.754 121.631 AJP H39 H H 0 95.066 118.113 124.494 AJP H40 H H 0 97.129 116.592 125.777 AJP H41 H H 0 95.929 119.060 126.601 AJP H42 H H 0 98.614 118.637 125.730 AJP H43 H H 0 96.545 120.042 124.326 AJP H44 H H 0 98.690 120.856 123.759 AJP H45 H H 0 97.998 120.162 122.512 AJP H46 H H 0 99.248 118.390 122.913 AJP H47 H H 0 97.423 120.938 126.373 AJP H48 H H 0 95.539 118.424 128.855 AJP H49 H H 0 97.999 118.434 130.319 AJP H50 H H 0 95.362 118.408 131.409 AJP H51 H H 0 97.187 120.613 131.499 AJP H52 H H 0 95.803 121.689 129.954 AJP H53 H H 0 94.824 120.443 129.908 AJP H54 H H 0 95.540 121.626 132.434 AJP H55 H H 0 96.388 118.493 133.291 AJP H56 H H 0 97.393 116.445 130.924 AJP H57 H H 0 95.013 115.451 128.235 AJP H58 H H 0 95.462 114.158 125.727 AJP H59 H H 0 94.791 112.820 128.170 AJP H60 H H 0 96.946 111.980 128.274 AJP H61 H H 0 96.653 114.052 129.346 AJP H62 H H 0 98.896 113.246 129.377 AJP H63 H H 0 98.825 114.827 129.485 AJP H64 H H 0 99.338 114.914 127.346 AJP H65 H H 0 97.716 113.423 126.166 AJP H66 H H 0 93.187 111.410 127.166 AJP H67 H H 0 94.444 109.462 125.487 AJP H68 H H 0 91.748 109.397 126.424 AJP H69 H H 0 93.844 107.657 127.284 AJP H70 H H 0 92.637 109.746 128.829 AJP H71 H H 0 94.467 109.285 130.354 AJP H72 H H 0 94.726 107.949 129.537 AJP H73 H H 0 92.519 108.501 130.918 AJP H74 H H 0 91.335 107.828 128.183 AJP H75 H H 0 91.686 107.516 125.387 AJP H76 H H 0 93.045 110.176 123.997 AJP H77 H H 0 93.222 114.301 127.155 AJP H78 H H 0 92.674 117.457 123.231 AJP H79 H H 0 91.593 114.316 123.298 AJP H80 H H 0 96.684 112.053 123.371 AJP H81 H H 0 95.366 107.901 123.048 AJP H82 H H 0 95.031 106.699 122.071 AJP H83 H H 0 94.016 107.906 122.213 AJP H84 H H 0 97.423 103.357 120.665 AJP H85 H H 0 96.271 102.963 119.654 AJP H86 H H 0 96.058 104.154 120.671 AJP H87 H H 0 93.732 104.339 117.947 AJP H88 H H 0 100.095 103.002 116.635 AJP H89 H H 0 100.308 101.634 117.398 AJP H90 H H 0 100.548 103.003 118.148 AJP H91 H H 0 96.453 100.964 114.857 AJP H92 H H 0 97.784 100.478 114.158 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.aromatic _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd AJP C01 C02 SINGLE n 1.518 0.0100 1.518 0.0100 AJP C02 C85 SINGLE n 1.518 0.0113 1.518 0.0113 AJP C02 C03 SINGLE n 1.526 0.0100 1.526 0.0100 AJP O84 C85 SINGLE n 1.429 0.0100 1.429 0.0100 AJP C03 C04 SINGLE n 1.519 0.0100 1.519 0.0100 AJP C05 O84 SINGLE n 1.426 0.0100 1.426 0.0100 AJP C04 C05 SINGLE n 1.516 0.0172 1.516 0.0172 AJP C05 O09 SINGLE n 1.421 0.0100 1.421 0.0100 AJP C05 C06 SINGLE n 1.525 0.0100 1.525 0.0100 AJP C08 O09 SINGLE n 1.440 0.0100 1.440 0.0100 AJP C08 C10 SINGLE n 1.537 0.0133 1.537 0.0133 AJP C07 C08 SINGLE n 1.548 0.0100 1.548 0.0100 AJP C06 C83 SINGLE n 1.524 0.0100 1.524 0.0100 AJP C06 C07 SINGLE n 1.538 0.0100 1.538 0.0100 AJP C10 O82 SINGLE n 1.421 0.0135 1.421 0.0135 AJP C10 C11 SINGLE n 1.535 0.0100 1.535 0.0100 AJP C07 C12 SINGLE n 1.554 0.0100 1.554 0.0100 AJP C11 C12 SINGLE n 1.542 0.0100 1.542 0.0100 AJP C11 C16 SINGLE n 1.522 0.0100 1.522 0.0100 AJP C12 C81 SINGLE n 1.533 0.0100 1.533 0.0100 AJP C12 C13 SINGLE n 1.525 0.0100 1.525 0.0100 AJP C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 AJP C17 C18 SINGLE n 1.526 0.0100 1.526 0.0100 AJP C13 C14 SINGLE n 1.530 0.0100 1.530 0.0100 AJP C15 C16 SINGLE n 1.546 0.0100 1.546 0.0100 AJP C14 C15 SINGLE n 1.535 0.0100 1.535 0.0100 AJP C15 C20 SINGLE n 1.558 0.0100 1.558 0.0100 AJP C18 C19 SINGLE n 1.525 0.0121 1.525 0.0121 AJP C19 C20 SINGLE n 1.552 0.0114 1.552 0.0114 AJP C19 C24 SINGLE n 1.536 0.0100 1.536 0.0100 AJP C20 C21 SINGLE n 1.543 0.0100 1.543 0.0100 AJP C20 C80 SINGLE n 1.539 0.0111 1.539 0.0111 AJP C21 C22 SINGLE n 1.520 0.0100 1.520 0.0100 AJP C23 C24 SINGLE n 1.520 0.0100 1.520 0.0100 AJP C32 O33 SINGLE n 1.426 0.0200 1.426 0.0200 AJP C22 C23 SINGLE n 1.522 0.0154 1.522 0.0154 AJP C23 O25 SINGLE n 1.436 0.0105 1.436 0.0105 AJP C30 C32 SINGLE n 1.511 0.0142 1.511 0.0142 AJP C22 O79 SINGLE n 1.435 0.0100 1.435 0.0100 AJP C30 O31 SINGLE n 1.440 0.0195 1.440 0.0195 AJP C29 C30 SINGLE n 1.526 0.0115 1.526 0.0115 AJP C26 O31 SINGLE n 1.422 0.0169 1.422 0.0169 AJP O25 C26 SINGLE n 1.406 0.0135 1.406 0.0135 AJP C26 C27 SINGLE n 1.522 0.0111 1.522 0.0111 AJP C28 C29 SINGLE n 1.522 0.0126 1.522 0.0126 AJP C29 O34 SINGLE n 1.434 0.0104 1.434 0.0104 AJP C39 C41 SINGLE n 1.511 0.0142 1.511 0.0142 AJP C41 O42 SINGLE n 1.426 0.0200 1.426 0.0200 AJP C27 C28 SINGLE n 1.519 0.0200 1.519 0.0200 AJP C28 O77 SINGLE n 1.427 0.0138 1.427 0.0138 AJP C27 O78 SINGLE n 1.425 0.0112 1.425 0.0112 AJP C39 O40 SINGLE n 1.440 0.0195 1.440 0.0195 AJP C35 O40 SINGLE n 1.422 0.0169 1.422 0.0169 AJP C38 C39 SINGLE n 1.524 0.0200 1.524 0.0200 AJP O34 C35 SINGLE n 1.406 0.0135 1.406 0.0135 AJP C35 C36 SINGLE n 1.523 0.0200 1.523 0.0200 AJP C38 O43 SINGLE n 1.425 0.0176 1.425 0.0176 AJP C37 C38 SINGLE n 1.517 0.0100 1.517 0.0100 AJP C36 C37 SINGLE n 1.526 0.0103 1.526 0.0103 AJP C36 O54 SINGLE n 1.434 0.0100 1.434 0.0100 AJP C37 O44 SINGLE n 1.436 0.0100 1.436 0.0100 AJP O54 C55 SINGLE n 1.406 0.0135 1.406 0.0135 AJP C56 O76 SINGLE n 1.425 0.0112 1.425 0.0112 AJP C49 O50 SINGLE n 1.432 0.0100 1.432 0.0100 AJP C45 O50 SINGLE n 1.419 0.0200 1.419 0.0200 AJP C55 C56 SINGLE n 1.522 0.0111 1.522 0.0111 AJP C56 C57 SINGLE n 1.520 0.0200 1.520 0.0200 AJP O44 C45 SINGLE n 1.406 0.0136 1.406 0.0136 AJP C55 O60 SINGLE n 1.422 0.0169 1.422 0.0169 AJP C48 C49 SINGLE n 1.517 0.0100 1.517 0.0100 AJP C45 C46 SINGLE n 1.522 0.0110 1.522 0.0110 AJP C59 O60 SINGLE n 1.440 0.0195 1.440 0.0195 AJP C58 O63 SINGLE n 1.425 0.0176 1.425 0.0176 AJP C66 O75 SINGLE n 1.425 0.0112 1.425 0.0112 AJP C57 O64 SINGLE n 1.436 0.0100 1.436 0.0100 AJP O64 C65 SINGLE n 1.406 0.0135 1.406 0.0135 AJP C57 C58 SINGLE n 1.517 0.0100 1.517 0.0100 AJP C61 O62 SINGLE n 1.426 0.0200 1.426 0.0200 AJP C48 O51 SINGLE n 1.430 0.0100 1.430 0.0100 AJP C47 C48 SINGLE n 1.523 0.0100 1.523 0.0100 AJP C58 C59 SINGLE n 1.524 0.0200 1.524 0.0200 AJP C59 C61 SINGLE n 1.511 0.0142 1.511 0.0142 AJP C46 C47 SINGLE n 1.523 0.0100 1.523 0.0100 AJP C46 O53 SINGLE n 1.425 0.0112 1.425 0.0112 AJP C65 C66 SINGLE n 1.522 0.0111 1.522 0.0111 AJP C66 C67 SINGLE n 1.519 0.0200 1.519 0.0200 AJP C65 O70 SINGLE n 1.422 0.0169 1.422 0.0169 AJP C47 O52 SINGLE n 1.426 0.0100 1.426 0.0100 AJP C67 O74 SINGLE n 1.427 0.0138 1.427 0.0138 AJP C67 C68 SINGLE n 1.520 0.0158 1.520 0.0158 AJP C69 O70 SINGLE n 1.440 0.0195 1.440 0.0195 AJP C68 C69 SINGLE n 1.524 0.0200 1.524 0.0200 AJP C68 O73 SINGLE n 1.425 0.0176 1.425 0.0176 AJP C69 C71 SINGLE n 1.511 0.0142 1.511 0.0142 AJP C71 O72 SINGLE n 1.426 0.0200 1.426 0.0200 AJP C01 H1 SINGLE n 1.089 0.0100 0.971 0.0171 AJP C01 H2 SINGLE n 1.089 0.0100 0.971 0.0171 AJP C01 H3 SINGLE n 1.089 0.0100 0.971 0.0171 AJP C02 H4 SINGLE n 1.089 0.0100 0.990 0.0112 AJP C03 H5 SINGLE n 1.089 0.0100 0.980 0.0102 AJP C03 H6 SINGLE n 1.089 0.0100 0.980 0.0102 AJP C04 H7 SINGLE n 1.089 0.0100 0.980 0.0101 AJP C04 H8 SINGLE n 1.089 0.0100 0.980 0.0101 AJP C06 H9 SINGLE n 1.089 0.0100 0.990 0.0108 AJP C07 H10 SINGLE n 1.089 0.0100 0.987 0.0100 AJP C08 H11 SINGLE n 1.089 0.0100 0.986 0.0173 AJP C10 H12 SINGLE n 1.089 0.0100 0.980 0.0100 AJP C11 H13 SINGLE n 1.089 0.0100 0.984 0.0200 AJP C13 H14 SINGLE n 1.089 0.0100 0.976 0.0100 AJP C13 H15 SINGLE n 1.089 0.0100 0.976 0.0100 AJP C14 H16 SINGLE n 1.089 0.0100 0.979 0.0169 AJP C14 H17 SINGLE n 1.089 0.0100 0.979 0.0169 AJP C15 H18 SINGLE n 1.089 0.0100 0.988 0.0177 AJP C16 H19 SINGLE n 1.089 0.0100 0.980 0.0100 AJP C17 H20 SINGLE n 1.089 0.0100 0.978 0.0178 AJP C17 H21 SINGLE n 1.089 0.0100 0.978 0.0178 AJP C18 H22 SINGLE n 1.089 0.0100 0.979 0.0149 AJP C18 H23 SINGLE n 1.089 0.0100 0.979 0.0149 AJP C19 H24 SINGLE n 1.089 0.0100 0.983 0.0135 AJP C21 H25 SINGLE n 1.089 0.0100 0.983 0.0104 AJP C21 H26 SINGLE n 1.089 0.0100 0.983 0.0104 AJP C22 H27 SINGLE n 1.089 0.0100 0.980 0.0100 AJP C23 H28 SINGLE n 1.089 0.0100 0.989 0.0181 AJP C24 H29 SINGLE n 1.089 0.0100 0.975 0.0100 AJP C24 H30 SINGLE n 1.089 0.0100 0.975 0.0100 AJP C26 H31 SINGLE n 1.089 0.0100 0.992 0.0127 AJP C27 H32 SINGLE n 1.089 0.0100 0.987 0.0140 AJP C28 H33 SINGLE n 1.089 0.0100 0.991 0.0121 AJP C29 H34 SINGLE n 1.089 0.0100 0.997 0.0100 AJP C30 H35 SINGLE n 1.089 0.0100 0.988 0.0182 AJP C32 H36 SINGLE n 1.089 0.0100 0.980 0.0184 AJP C32 H37 SINGLE n 1.089 0.0100 0.980 0.0184 AJP O33 H38 SINGLE n 0.970 0.0120 0.848 0.0200 AJP C35 H39 SINGLE n 1.089 0.0100 0.992 0.0127 AJP C36 H40 SINGLE n 1.089 0.0100 0.988 0.0151 AJP C37 H41 SINGLE n 1.089 0.0100 0.990 0.0112 AJP C38 H42 SINGLE n 1.089 0.0100 0.986 0.0131 AJP C39 H43 SINGLE n 1.089 0.0100 0.988 0.0182 AJP C41 H44 SINGLE n 1.089 0.0100 0.980 0.0184 AJP C41 H45 SINGLE n 1.089 0.0100 0.980 0.0184 AJP O42 H46 SINGLE n 0.970 0.0120 0.848 0.0200 AJP O43 H47 SINGLE n 0.970 0.0120 0.841 0.0200 AJP C45 H48 SINGLE n 1.089 0.0100 0.992 0.0126 AJP C46 H49 SINGLE n 1.089 0.0100 0.987 0.0140 AJP C47 H50 SINGLE n 1.089 0.0100 0.988 0.0166 AJP C48 H51 SINGLE n 1.089 0.0100 0.993 0.0111 AJP C49 H52 SINGLE n 1.089 0.0100 0.976 0.0186 AJP C49 H53 SINGLE n 1.089 0.0100 0.976 0.0186 AJP O51 H54 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O52 H55 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O53 H56 SINGLE n 0.970 0.0120 0.841 0.0200 AJP C55 H57 SINGLE n 1.089 0.0100 0.992 0.0127 AJP C56 H58 SINGLE n 1.089 0.0100 0.987 0.0140 AJP C57 H59 SINGLE n 1.089 0.0100 0.990 0.0112 AJP C58 H60 SINGLE n 1.089 0.0100 0.986 0.0131 AJP C59 H61 SINGLE n 1.089 0.0100 0.988 0.0182 AJP C61 H62 SINGLE n 1.089 0.0100 0.980 0.0184 AJP C61 H63 SINGLE n 1.089 0.0100 0.980 0.0184 AJP O62 H64 SINGLE n 0.970 0.0120 0.848 0.0200 AJP O63 H65 SINGLE n 0.970 0.0120 0.841 0.0200 AJP C65 H66 SINGLE n 1.089 0.0100 0.992 0.0127 AJP C66 H67 SINGLE n 1.089 0.0100 0.987 0.0140 AJP C67 H68 SINGLE n 1.089 0.0100 0.991 0.0121 AJP C68 H69 SINGLE n 1.089 0.0100 0.986 0.0131 AJP C69 H70 SINGLE n 1.089 0.0100 0.988 0.0182 AJP C71 H71 SINGLE n 1.089 0.0100 0.980 0.0184 AJP C71 H72 SINGLE n 1.089 0.0100 0.980 0.0184 AJP O72 H73 SINGLE n 0.970 0.0120 0.848 0.0200 AJP O73 H74 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O74 H75 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O75 H76 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O76 H77 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O77 H78 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O78 H79 SINGLE n 0.970 0.0120 0.841 0.0200 AJP O79 H80 SINGLE n 0.970 0.0120 0.841 0.0200 AJP C80 H81 SINGLE n 1.089 0.0100 0.978 0.0200 AJP C80 H82 SINGLE n 1.089 0.0100 0.978 0.0200 AJP C80 H83 SINGLE n 1.089 0.0100 0.978 0.0200 AJP C81 H84 SINGLE n 1.089 0.0100 0.974 0.0200 AJP C81 H85 SINGLE n 1.089 0.0100 0.974 0.0200 AJP C81 H86 SINGLE n 1.089 0.0100 0.974 0.0200 AJP O82 H87 SINGLE n 0.970 0.0120 0.824 0.0100 AJP C83 H88 SINGLE n 1.089 0.0100 0.968 0.0100 AJP C83 H89 SINGLE n 1.089 0.0100 0.968 0.0100 AJP C83 H90 SINGLE n 1.089 0.0100 0.968 0.0100 AJP C85 H91 SINGLE n 1.089 0.0100 0.979 0.0104 AJP C85 H92 SINGLE n 1.089 0.0100 0.979 0.0104 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd AJP C02 C01 H1 109.474 1.50 AJP C02 C01 H2 109.474 1.50 AJP C02 C01 H3 109.474 1.50 AJP H1 C01 H2 109.342 1.50 AJP H1 C01 H3 109.342 1.50 AJP H2 C01 H3 109.342 1.50 AJP C01 C02 C85 111.046 1.50 AJP C01 C02 C03 112.410 1.50 AJP C01 C02 H4 108.364 1.50 AJP C85 C02 C03 108.261 1.50 AJP C85 C02 H4 108.349 1.50 AJP C03 C02 H4 108.453 1.50 AJP C02 C03 C04 110.714 1.50 AJP C02 C03 H5 109.504 1.50 AJP C02 C03 H6 109.504 1.50 AJP C04 C03 H5 109.489 1.50 AJP C04 C03 H6 109.489 1.50 AJP H5 C03 H6 107.590 1.50 AJP C03 C04 C05 112.242 1.50 AJP C03 C04 H7 109.147 1.50 AJP C03 C04 H8 109.147 1.50 AJP C05 C04 H7 109.159 1.50 AJP C05 C04 H8 109.159 1.50 AJP H7 C04 H8 107.978 1.51 AJP O84 C05 C04 110.476 1.50 AJP O84 C05 O09 110.331 1.50 AJP O84 C05 C06 107.049 1.50 AJP C04 C05 O09 108.329 1.50 AJP C04 C05 C06 115.886 1.50 AJP O09 C05 C06 104.562 1.50 AJP C05 C06 C83 115.729 1.50 AJP C05 C06 C07 102.927 1.50 AJP C05 C06 H9 107.616 1.50 AJP C83 C06 C07 114.821 1.50 AJP C83 C06 H9 107.487 1.50 AJP C07 C06 H9 107.489 1.50 AJP C08 C07 C06 104.129 1.50 AJP C08 C07 C12 104.537 1.50 AJP C08 C07 H10 108.954 1.50 AJP C06 C07 C12 120.571 1.50 AJP C06 C07 H10 108.942 1.50 AJP C12 C07 H10 108.973 1.50 AJP O09 C08 C10 110.561 1.88 AJP O09 C08 C07 105.453 1.50 AJP O09 C08 H11 110.486 1.50 AJP C10 C08 C07 104.802 1.87 AJP C10 C08 H11 112.222 1.50 AJP C07 C08 H11 110.232 1.50 AJP C05 O09 C08 106.184 1.50 AJP C08 C10 O82 111.485 2.38 AJP C08 C10 C11 103.248 1.52 AJP C08 C10 H12 110.789 1.54 AJP O82 C10 C11 111.532 2.46 AJP O82 C10 H12 110.078 1.75 AJP C11 C10 H12 109.395 1.56 AJP C10 C11 C12 102.638 2.08 AJP C10 C11 C16 118.276 3.00 AJP C10 C11 H13 109.069 2.47 AJP C12 C11 C16 114.125 1.50 AJP C12 C11 H13 106.078 1.50 AJP C16 C11 H13 106.112 1.50 AJP C07 C12 C11 100.250 1.50 AJP C07 C12 C81 111.262 1.50 AJP C07 C12 C13 115.091 1.50 AJP C11 C12 C81 112.118 1.50 AJP C11 C12 C13 107.841 1.50 AJP C81 C12 C13 110.161 1.50 AJP C12 C13 C14 111.363 1.50 AJP C12 C13 H14 109.345 1.50 AJP C12 C13 H15 109.345 1.50 AJP C14 C13 H14 109.357 1.50 AJP C14 C13 H15 109.357 1.50 AJP H14 C13 H15 107.990 1.50 AJP C13 C14 C15 113.197 1.50 AJP C13 C14 H16 108.917 1.50 AJP C13 C14 H17 108.917 1.50 AJP C15 C14 H16 108.840 1.50 AJP C15 C14 H17 108.840 1.50 AJP H16 C14 H17 107.720 1.50 AJP C16 C15 C14 111.905 1.50 AJP C16 C15 C20 112.389 1.50 AJP C16 C15 H18 106.087 1.50 AJP C14 C15 C20 113.978 1.50 AJP C14 C15 H18 106.099 1.50 AJP C20 C15 H18 106.299 1.50 AJP C11 C16 C17 111.595 1.50 AJP C11 C16 C15 108.935 1.50 AJP C11 C16 H19 108.588 1.50 AJP C17 C16 C15 110.602 1.50 AJP C17 C16 H19 108.639 1.50 AJP C15 C16 H19 108.691 1.50 AJP C16 C17 C18 112.244 1.50 AJP C16 C17 H20 109.128 1.50 AJP C16 C17 H21 109.128 1.50 AJP C18 C17 H20 109.224 1.50 AJP C18 C17 H21 109.224 1.50 AJP H20 C17 H21 107.970 1.50 AJP C17 C18 C19 111.531 1.50 AJP C17 C18 H22 109.329 1.50 AJP C17 C18 H23 109.329 1.50 AJP C19 C18 H22 109.272 1.50 AJP C19 C18 H23 109.272 1.50 AJP H22 C18 H23 107.994 1.50 AJP C18 C19 C20 112.203 1.50 AJP C18 C19 C24 111.528 1.50 AJP C18 C19 H24 106.600 1.50 AJP C20 C19 C24 112.853 1.50 AJP C20 C19 H24 106.561 1.50 AJP C24 C19 H24 106.650 1.50 AJP C15 C20 C19 108.723 1.50 AJP C15 C20 C21 110.636 1.98 AJP C15 C20 C80 111.102 1.50 AJP C19 C20 C21 107.834 1.50 AJP C19 C20 C80 110.288 1.50 AJP C21 C20 C80 108.204 1.50 AJP C20 C21 C22 112.436 1.50 AJP C20 C21 H25 109.019 1.50 AJP C20 C21 H26 109.019 1.50 AJP C22 C21 H25 108.943 1.50 AJP C22 C21 H26 108.943 1.50 AJP H25 C21 H26 107.845 1.50 AJP C21 C22 C23 110.793 1.50 AJP C21 C22 O79 109.709 1.71 AJP C21 C22 H27 108.993 1.50 AJP C23 C22 O79 110.081 2.02 AJP C23 C22 H27 109.166 1.50 AJP O79 C22 H27 108.327 1.50 AJP C24 C23 C22 112.051 1.81 AJP C24 C23 O25 109.262 2.57 AJP C24 C23 H28 108.993 1.50 AJP C22 C23 O25 108.580 2.45 AJP C22 C23 H28 109.166 1.50 AJP O25 C23 H28 109.522 1.50 AJP C19 C24 C23 112.579 1.50 AJP C19 C24 H29 108.959 1.50 AJP C19 C24 H30 108.959 1.50 AJP C23 C24 H29 109.050 1.50 AJP C23 C24 H30 109.050 1.50 AJP H29 C24 H30 108.189 2.04 AJP C23 O25 C26 117.169 1.96 AJP O31 C26 O25 110.157 1.98 AJP O31 C26 C27 110.316 1.50 AJP O31 C26 H31 109.132 1.50 AJP O25 C26 C27 108.782 1.93 AJP O25 C26 H31 109.369 1.50 AJP C27 C26 H31 109.438 1.50 AJP C26 C27 C28 109.880 1.85 AJP C26 C27 O78 109.907 1.90 AJP C26 C27 H32 108.647 1.50 AJP C28 C27 O78 111.053 2.62 AJP C28 C27 H32 108.505 1.50 AJP O78 C27 H32 108.551 1.50 AJP C29 C28 C27 110.047 1.50 AJP C29 C28 O77 110.741 1.50 AJP C29 C28 H33 109.015 1.50 AJP C27 C28 O77 109.587 2.09 AJP C27 C28 H33 108.712 1.50 AJP O77 C28 H33 108.767 1.50 AJP C30 C29 C28 110.928 1.50 AJP C30 C29 O34 109.005 2.24 AJP C30 C29 H34 109.688 1.50 AJP C28 C29 O34 108.105 2.53 AJP C28 C29 H34 109.617 1.50 AJP O34 C29 H34 109.684 1.50 AJP C32 C30 O31 106.879 1.50 AJP C32 C30 C29 113.430 1.57 AJP C32 C30 H35 109.269 1.50 AJP O31 C30 C29 109.386 1.50 AJP O31 C30 H35 109.134 1.50 AJP C29 C30 H35 109.100 1.50 AJP C30 O31 C26 113.300 1.50 AJP O33 C32 C30 111.299 2.09 AJP O33 C32 H36 109.265 1.50 AJP O33 C32 H37 109.265 1.50 AJP C30 C32 H36 109.363 1.50 AJP C30 C32 H37 109.363 1.50 AJP H36 C32 H37 108.155 1.50 AJP C32 O33 H38 109.472 2.41 AJP C29 O34 C35 117.488 1.88 AJP O40 C35 O34 110.157 1.98 AJP O40 C35 C36 110.164 1.50 AJP O40 C35 H39 109.132 1.50 AJP O34 C35 C36 108.473 2.03 AJP O34 C35 H39 109.369 1.50 AJP C36 C35 H39 109.599 1.50 AJP C35 C36 C37 110.229 1.69 AJP C35 C36 O54 108.696 2.48 AJP C35 C36 H40 108.925 1.50 AJP C37 C36 O54 108.580 2.45 AJP C37 C36 H40 109.166 1.50 AJP O54 C36 H40 109.619 1.50 AJP C38 C37 C36 110.796 1.54 AJP C38 C37 O44 108.580 2.45 AJP C38 C37 H41 109.166 1.50 AJP C36 C37 O44 108.580 2.45 AJP C36 C37 H41 109.166 1.50 AJP O44 C37 H41 109.522 1.50 AJP C39 C38 O43 109.072 2.07 AJP C39 C38 C37 110.316 1.64 AJP C39 C38 H42 109.223 1.50 AJP O43 C38 C37 110.081 2.02 AJP O43 C38 H42 109.194 1.50 AJP C37 C38 H42 109.166 1.50 AJP C41 C39 O40 106.879 1.50 AJP C41 C39 C38 112.996 1.59 AJP C41 C39 H43 109.269 1.50 AJP O40 C39 C38 109.140 1.86 AJP O40 C39 H43 109.134 1.50 AJP C38 C39 H43 108.960 1.50 AJP C39 O40 C35 113.300 1.50 AJP C39 C41 O42 111.299 2.09 AJP C39 C41 H44 109.363 1.50 AJP C39 C41 H45 109.363 1.50 AJP O42 C41 H44 109.265 1.50 AJP O42 C41 H45 109.265 1.50 AJP H44 C41 H45 108.155 1.50 AJP C41 O42 H46 109.472 2.41 AJP C38 O43 H47 109.564 3.00 AJP C37 O44 C45 114.885 2.31 AJP O50 C45 O44 110.325 1.95 AJP O50 C45 C46 110.164 1.50 AJP O50 C45 H48 109.272 1.61 AJP O44 C45 C46 108.782 1.93 AJP O44 C45 H48 109.369 1.50 AJP C46 C45 H48 109.438 1.50 AJP C45 C46 C47 109.880 1.85 AJP C45 C46 O53 109.907 1.90 AJP C45 C46 H49 108.647 1.50 AJP C47 C46 O53 111.053 2.62 AJP C47 C46 H49 108.505 1.50 AJP O53 C46 H49 108.551 1.50 AJP C48 C47 C46 110.186 1.50 AJP C48 C47 O52 110.343 1.72 AJP C48 C47 H50 108.724 1.50 AJP C46 C47 O52 109.587 2.09 AJP C46 C47 H50 108.712 1.50 AJP O52 C47 H50 108.767 1.50 AJP C49 C48 O51 109.124 1.50 AJP C49 C48 C47 109.602 1.50 AJP C49 C48 H51 108.994 1.50 AJP O51 C48 C47 110.286 1.81 AJP O51 C48 H51 109.069 1.50 AJP C47 C48 H51 109.054 1.50 AJP O50 C49 C48 110.778 1.50 AJP O50 C49 H52 109.418 1.50 AJP O50 C49 H53 109.418 1.50 AJP C48 C49 H52 109.325 1.50 AJP C48 C49 H53 109.325 1.50 AJP H52 C49 H53 108.602 1.50 AJP C49 O50 C45 111.784 1.50 AJP C48 O51 H54 108.463 3.00 AJP C47 O52 H55 108.895 2.41 AJP C46 O53 H56 109.126 2.06 AJP C36 O54 C55 115.933 2.38 AJP O54 C55 C56 108.782 1.93 AJP O54 C55 O60 110.157 1.98 AJP O54 C55 H57 109.369 1.50 AJP C56 C55 O60 110.316 1.50 AJP C56 C55 H57 109.438 1.50 AJP O60 C55 H57 109.132 1.50 AJP O76 C56 C55 109.907 1.90 AJP O76 C56 C57 110.081 2.02 AJP O76 C56 H58 108.551 1.50 AJP C55 C56 C57 110.229 1.69 AJP C55 C56 H58 108.647 1.50 AJP C57 C56 H58 109.166 1.50 AJP C56 C57 O64 108.580 2.45 AJP C56 C57 C58 110.796 1.54 AJP C56 C57 H59 109.166 1.50 AJP O64 C57 C58 108.580 2.45 AJP O64 C57 H59 109.522 1.50 AJP C58 C57 H59 109.166 1.50 AJP O63 C58 C57 110.081 2.02 AJP O63 C58 C59 109.072 2.07 AJP O63 C58 H60 109.194 1.50 AJP C57 C58 C59 110.316 1.64 AJP C57 C58 H60 109.166 1.50 AJP C59 C58 H60 109.223 1.50 AJP O60 C59 C58 109.140 1.86 AJP O60 C59 C61 106.879 1.50 AJP O60 C59 H61 109.134 1.50 AJP C58 C59 C61 112.996 1.59 AJP C58 C59 H61 108.960 1.50 AJP C61 C59 H61 109.269 1.50 AJP C55 O60 C59 113.300 1.50 AJP O62 C61 C59 111.299 2.09 AJP O62 C61 H62 109.265 1.50 AJP O62 C61 H63 109.265 1.50 AJP C59 C61 H62 109.363 1.50 AJP C59 C61 H63 109.363 1.50 AJP H62 C61 H63 108.155 1.50 AJP C61 O62 H64 109.472 2.41 AJP C58 O63 H65 109.564 3.00 AJP C57 O64 C65 114.885 2.31 AJP O64 C65 C66 108.782 1.93 AJP O64 C65 O70 110.157 1.98 AJP O64 C65 H66 109.369 1.50 AJP C66 C65 O70 110.316 1.50 AJP C66 C65 H66 109.438 1.50 AJP O70 C65 H66 109.132 1.50 AJP O75 C66 C65 109.907 1.90 AJP O75 C66 C67 111.053 2.62 AJP O75 C66 H67 108.551 1.50 AJP C65 C66 C67 109.880 1.85 AJP C65 C66 H67 108.647 1.50 AJP C67 C66 H67 108.505 1.50 AJP C66 C67 O74 109.587 2.09 AJP C66 C67 C68 110.687 1.67 AJP C66 C67 H68 108.712 1.50 AJP O74 C67 C68 110.243 1.88 AJP O74 C67 H68 108.767 1.50 AJP C68 C67 H68 108.653 1.50 AJP C67 C68 C69 110.272 1.76 AJP C67 C68 O73 110.101 1.97 AJP C67 C68 H69 109.032 1.50 AJP C69 C68 O73 109.072 2.07 AJP C69 C68 H69 109.223 1.50 AJP O73 C68 H69 109.194 1.50 AJP O70 C69 C68 109.140 1.86 AJP O70 C69 C71 106.879 1.50 AJP O70 C69 H70 109.134 1.50 AJP C68 C69 C71 112.996 1.59 AJP C68 C69 H70 108.960 1.50 AJP C71 C69 H70 109.269 1.50 AJP C65 O70 C69 113.300 1.50 AJP C69 C71 O72 111.299 2.09 AJP C69 C71 H71 109.363 1.50 AJP C69 C71 H72 109.363 1.50 AJP O72 C71 H71 109.265 1.50 AJP O72 C71 H72 109.265 1.50 AJP H71 C71 H72 108.155 1.50 AJP C71 O72 H73 109.472 2.41 AJP C68 O73 H74 109.564 3.00 AJP C67 O74 H75 108.895 2.41 AJP C66 O75 H76 109.126 2.06 AJP C56 O76 H77 109.126 2.06 AJP C28 O77 H78 108.895 2.41 AJP C27 O78 H79 109.126 2.06 AJP C22 O79 H80 110.235 3.00 AJP C20 C80 H81 109.618 1.50 AJP C20 C80 H82 109.618 1.50 AJP C20 C80 H83 109.618 1.50 AJP H81 C80 H82 109.398 1.50 AJP H81 C80 H83 109.398 1.50 AJP H82 C80 H83 109.398 1.50 AJP C12 C81 H84 109.472 1.50 AJP C12 C81 H85 109.472 1.50 AJP C12 C81 H86 109.472 1.50 AJP H84 C81 H85 109.437 1.50 AJP H84 C81 H86 109.437 1.50 AJP H85 C81 H86 109.437 1.50 AJP C10 O82 H87 109.064 3.00 AJP C06 C83 H88 109.464 1.50 AJP C06 C83 H89 109.464 1.50 AJP C06 C83 H90 109.464 1.50 AJP H88 C83 H89 109.475 1.50 AJP H88 C83 H90 109.475 1.50 AJP H89 C83 H90 109.475 1.50 AJP C85 O84 C05 113.588 1.50 AJP C02 C85 O84 112.082 1.50 AJP C02 C85 H91 109.201 1.50 AJP C02 C85 H92 109.201 1.50 AJP O84 C85 H91 109.219 1.50 AJP O84 C85 H92 109.219 1.50 AJP H91 C85 H92 107.878 1.50 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period AJP nu01 C30 O31 C26 C27 -63.203 10.0 3 AJP nu11 O31 C26 C27 C28 52.147 10.0 3 AJP nu21 C26 C27 C28 C29 -48.510 10.0 3 AJP nu31 C27 C28 C29 C30 52.768 10.0 3 AJP nu41 C28 C29 C30 O31 -62.774 10.0 3 AJP nu51 C29 C30 O31 C26 69.322 10.0 3 AJP nu00 C39 O40 C35 C36 -65.455 10.0 3 AJP nu10 O40 C35 C36 C37 58.709 10.0 3 AJP nu20 C35 C36 C37 C38 -53.324 10.0 3 AJP nu30 C36 C37 C38 C39 52.703 10.0 3 AJP nu40 C37 C38 C39 O40 -58.073 10.0 3 AJP nu50 C38 C39 O40 C35 65.347 10.0 3 AJP nu00 C49 O50 C45 C46 -65.576 10.0 3 AJP nu10 O50 C45 C46 C47 57.473 10.0 3 AJP nu20 C45 C46 C47 C48 -50.512 10.0 3 AJP nu30 C46 C47 C48 C49 50.486 10.0 3 AJP nu40 C47 C48 C49 O50 -58.072 10.0 3 AJP nu50 C48 C49 O50 C45 66.175 10.0 3 AJP nu00 C59 O60 C55 C56 -59.178 10.0 3 AJP nu10 O60 C55 C56 C57 52.579 10.0 3 AJP nu20 C55 C56 C57 C58 -50.165 10.0 3 AJP nu30 C56 C57 C58 C59 53.371 10.0 3 AJP nu40 C57 C58 C59 O60 -60.521 10.0 3 AJP nu50 C58 C59 O60 C55 63.480 10.0 3 AJP nu00 C69 O70 C65 C66 -65.853 10.0 3 AJP nu10 O70 C65 C66 C67 57.904 10.0 3 AJP nu20 C65 C66 C67 C68 -50.971 10.0 3 AJP nu30 C66 C67 C68 C69 50.415 10.0 3 AJP nu40 C67 C68 C69 O70 -57.415 10.0 3 AJP nu50 C68 C69 O70 C65 65.825 10.0 3 AJP sp3_sp3_1 C03 C02 C85 O84 60.000 10.0 3 AJP sp3_sp3_2 C03 C02 C85 H91 180.000 10.0 3 AJP sp3_sp3_3 C03 C02 C85 H92 -60.000 10.0 3 AJP sp3_sp3_4 C01 C02 C85 O84 -60.000 10.0 3 AJP sp3_sp3_5 C01 C02 C85 H91 60.000 10.0 3 AJP sp3_sp3_6 C01 C02 C85 H92 180.000 10.0 3 AJP sp3_sp3_7 H4 C02 C85 O84 180.000 10.0 3 AJP sp3_sp3_8 H4 C02 C85 H91 -60.000 10.0 3 AJP sp3_sp3_9 H4 C02 C85 H92 60.000 10.0 3 AJP sp3_sp3_10 C02 C85 O84 C05 -60.000 10.0 3 AJP sp3_sp3_11 H91 C85 O84 C05 180.000 10.0 3 AJP sp3_sp3_12 H92 C85 O84 C05 60.000 10.0 3 AJP sp3_sp3_13 C04 C05 O84 C85 60.000 10.0 3 AJP sp3_sp3_14 O09 C05 O84 C85 -60.000 10.0 3 AJP sp3_sp3_15 C06 C05 O84 C85 180.000 10.0 3 AJP sp3_sp3_16 C03 C04 C05 O84 -60.000 10.0 3 AJP sp3_sp3_17 C03 C04 C05 O09 60.000 10.0 3 AJP sp3_sp3_18 C03 C04 C05 C06 180.000 10.0 3 AJP sp3_sp3_19 H7 C04 C05 O84 180.000 10.0 3 AJP sp3_sp3_20 H7 C04 C05 O09 -60.000 10.0 3 AJP sp3_sp3_21 H7 C04 C05 C06 60.000 10.0 3 AJP sp3_sp3_22 H8 C04 C05 O84 60.000 10.0 3 AJP sp3_sp3_23 H8 C04 C05 O09 180.000 10.0 3 AJP sp3_sp3_24 H8 C04 C05 C06 -60.000 10.0 3 AJP sp3_sp3_25 C02 C03 C04 C05 60.000 10.0 3 AJP sp3_sp3_26 C02 C03 C04 H7 180.000 10.0 3 AJP sp3_sp3_27 C02 C03 C04 H8 -60.000 10.0 3 AJP sp3_sp3_28 H5 C03 C04 C05 -60.000 10.0 3 AJP sp3_sp3_29 H5 C03 C04 H7 60.000 10.0 3 AJP sp3_sp3_30 H5 C03 C04 H8 180.000 10.0 3 AJP sp3_sp3_31 H6 C03 C04 C05 180.000 10.0 3 AJP sp3_sp3_32 H6 C03 C04 H7 -60.000 10.0 3 AJP sp3_sp3_33 H6 C03 C04 H8 60.000 10.0 3 AJP sp3_sp3_34 C06 C05 O09 C08 60.000 10.0 3 AJP sp3_sp3_35 O84 C05 O09 C08 -60.000 10.0 3 AJP sp3_sp3_36 C04 C05 O09 C08 180.000 10.0 3 AJP sp3_sp3_37 C07 C08 O09 C05 -60.000 10.0 3 AJP sp3_sp3_38 C10 C08 O09 C05 180.000 10.0 3 AJP sp3_sp3_39 H11 C08 O09 C05 60.000 10.0 3 AJP sp3_sp3_40 C06 C07 C08 O09 60.000 10.0 3 AJP sp3_sp3_41 C06 C07 C08 C10 180.000 10.0 3 AJP sp3_sp3_42 C06 C07 C08 H11 -60.000 10.0 3 AJP sp3_sp3_43 C12 C07 C08 O09 -60.000 10.0 3 AJP sp3_sp3_44 C12 C07 C08 C10 60.000 10.0 3 AJP sp3_sp3_45 C12 C07 C08 H11 180.000 10.0 3 AJP sp3_sp3_46 H10 C07 C08 O09 180.000 10.0 3 AJP sp3_sp3_47 H10 C07 C08 C10 -60.000 10.0 3 AJP sp3_sp3_48 H10 C07 C08 H11 60.000 10.0 3 AJP sp3_sp3_49 C05 C06 C07 C08 -60.000 10.0 3 AJP sp3_sp3_50 C05 C06 C07 C12 60.000 10.0 3 AJP sp3_sp3_51 C05 C06 C07 H10 180.000 10.0 3 AJP sp3_sp3_52 C83 C06 C07 C08 180.000 10.0 3 AJP sp3_sp3_53 C83 C06 C07 C12 -60.000 10.0 3 AJP sp3_sp3_54 C83 C06 C07 H10 60.000 10.0 3 AJP sp3_sp3_55 H9 C06 C07 C08 60.000 10.0 3 AJP sp3_sp3_56 H9 C06 C07 C12 180.000 10.0 3 AJP sp3_sp3_57 H9 C06 C07 H10 -60.000 10.0 3 AJP sp3_sp3_58 C07 C08 C10 C11 -60.000 10.0 3 AJP sp3_sp3_59 C07 C08 C10 O82 60.000 10.0 3 AJP sp3_sp3_60 C07 C08 C10 H12 180.000 10.0 3 AJP sp3_sp3_61 O09 C08 C10 C11 180.000 10.0 3 AJP sp3_sp3_62 O09 C08 C10 O82 -60.000 10.0 3 AJP sp3_sp3_63 O09 C08 C10 H12 60.000 10.0 3 AJP sp3_sp3_64 H11 C08 C10 C11 60.000 10.0 3 AJP sp3_sp3_65 H11 C08 C10 O82 180.000 10.0 3 AJP sp3_sp3_66 H11 C08 C10 H12 -60.000 10.0 3 AJP sp3_sp3_67 C08 C10 C11 C12 60.000 10.0 3 AJP sp3_sp3_68 C08 C10 C11 C16 180.000 10.0 3 AJP sp3_sp3_69 C08 C10 C11 H13 -60.000 10.0 3 AJP sp3_sp3_70 O82 C10 C11 C12 -60.000 10.0 3 AJP sp3_sp3_71 O82 C10 C11 C16 60.000 10.0 3 AJP sp3_sp3_72 O82 C10 C11 H13 180.000 10.0 3 AJP sp3_sp3_73 H12 C10 C11 C12 180.000 10.0 3 AJP sp3_sp3_74 H12 C10 C11 C16 -60.000 10.0 3 AJP sp3_sp3_75 H12 C10 C11 H13 60.000 10.0 3 AJP sp3_sp3_76 C10 C11 C12 C07 -60.000 10.0 3 AJP sp3_sp3_77 C10 C11 C12 C81 60.000 10.0 3 AJP sp3_sp3_78 C10 C11 C12 C13 180.000 10.0 3 AJP sp3_sp3_79 C16 C11 C12 C07 180.000 10.0 3 AJP sp3_sp3_80 C16 C11 C12 C81 -60.000 10.0 3 AJP sp3_sp3_81 C16 C11 C12 C13 60.000 10.0 3 AJP sp3_sp3_82 H13 C11 C12 C07 60.000 10.0 3 AJP sp3_sp3_83 H13 C11 C12 C81 180.000 10.0 3 AJP sp3_sp3_84 H13 C11 C12 C13 -60.000 10.0 3 AJP sp3_sp3_85 C11 C12 C13 C14 -60.000 10.0 3 AJP sp3_sp3_86 C11 C12 C13 H14 60.000 10.0 3 AJP sp3_sp3_87 C11 C12 C13 H15 180.000 10.0 3 AJP sp3_sp3_88 C07 C12 C13 C14 180.000 10.0 3 AJP sp3_sp3_89 C07 C12 C13 H14 -60.000 10.0 3 AJP sp3_sp3_90 C07 C12 C13 H15 60.000 10.0 3 AJP sp3_sp3_91 C81 C12 C13 C14 60.000 10.0 3 AJP sp3_sp3_92 C81 C12 C13 H14 180.000 10.0 3 AJP sp3_sp3_93 C81 C12 C13 H15 -60.000 10.0 3 AJP sp3_sp3_94 C12 C13 C14 C15 60.000 10.0 3 AJP sp3_sp3_95 C12 C13 C14 H16 180.000 10.0 3 AJP sp3_sp3_96 C12 C13 C14 H17 -60.000 10.0 3 AJP sp3_sp3_97 H14 C13 C14 C15 -60.000 10.0 3 AJP sp3_sp3_98 H14 C13 C14 H16 60.000 10.0 3 AJP sp3_sp3_99 H14 C13 C14 H17 180.000 10.0 3 AJP sp3_sp3_100 H15 C13 C14 C15 180.000 10.0 3 AJP sp3_sp3_101 H15 C13 C14 H16 -60.000 10.0 3 AJP sp3_sp3_102 H15 C13 C14 H17 60.000 10.0 3 AJP sp3_sp3_103 C13 C14 C15 C16 -60.000 10.0 3 AJP sp3_sp3_104 C13 C14 C15 C20 60.000 10.0 3 AJP sp3_sp3_105 C13 C14 C15 H18 180.000 10.0 3 AJP sp3_sp3_106 H16 C14 C15 C16 180.000 10.0 3 AJP sp3_sp3_107 H16 C14 C15 C20 -60.000 10.0 3 AJP sp3_sp3_108 H16 C14 C15 H18 60.000 10.0 3 AJP sp3_sp3_109 H17 C14 C15 C16 60.000 10.0 3 AJP sp3_sp3_110 H17 C14 C15 C20 180.000 10.0 3 AJP sp3_sp3_111 H17 C14 C15 H18 -60.000 10.0 3 AJP sp3_sp3_112 C14 C15 C16 C11 60.000 10.0 3 AJP sp3_sp3_113 C14 C15 C16 C17 180.000 10.0 3 AJP sp3_sp3_114 C14 C15 C16 H19 -60.000 10.0 3 AJP sp3_sp3_115 C20 C15 C16 C11 -60.000 10.0 3 AJP sp3_sp3_116 C20 C15 C16 C17 60.000 10.0 3 AJP sp3_sp3_117 C20 C15 C16 H19 180.000 10.0 3 AJP sp3_sp3_118 H18 C15 C16 C11 180.000 10.0 3 AJP sp3_sp3_119 H18 C15 C16 C17 -60.000 10.0 3 AJP sp3_sp3_120 H18 C15 C16 H19 60.000 10.0 3 AJP sp3_sp3_121 C15 C16 C17 C18 -60.000 10.0 3 AJP sp3_sp3_122 C15 C16 C17 H20 60.000 10.0 3 AJP sp3_sp3_123 C15 C16 C17 H21 180.000 10.0 3 AJP sp3_sp3_124 C11 C16 C17 C18 180.000 10.0 3 AJP sp3_sp3_125 C11 C16 C17 H20 -60.000 10.0 3 AJP sp3_sp3_126 C11 C16 C17 H21 60.000 10.0 3 AJP sp3_sp3_127 H19 C16 C17 C18 60.000 10.0 3 AJP sp3_sp3_128 H19 C16 C17 H20 180.000 10.0 3 AJP sp3_sp3_129 H19 C16 C17 H21 -60.000 10.0 3 AJP sp3_sp3_130 C16 C17 C18 C19 60.000 10.0 3 AJP sp3_sp3_131 C16 C17 C18 H22 180.000 10.0 3 AJP sp3_sp3_132 C16 C17 C18 H23 -60.000 10.0 3 AJP sp3_sp3_133 H20 C17 C18 C19 -60.000 10.0 3 AJP sp3_sp3_134 H20 C17 C18 H22 60.000 10.0 3 AJP sp3_sp3_135 H20 C17 C18 H23 180.000 10.0 3 AJP sp3_sp3_136 H21 C17 C18 C19 180.000 10.0 3 AJP sp3_sp3_137 H21 C17 C18 H22 -60.000 10.0 3 AJP sp3_sp3_138 H21 C17 C18 H23 60.000 10.0 3 AJP sp3_sp3_139 C17 C18 C19 C20 -60.000 10.0 3 AJP sp3_sp3_140 C17 C18 C19 C24 60.000 10.0 3 AJP sp3_sp3_141 C17 C18 C19 H24 180.000 10.0 3 AJP sp3_sp3_142 H22 C18 C19 C20 180.000 10.0 3 AJP sp3_sp3_143 H22 C18 C19 C24 -60.000 10.0 3 AJP sp3_sp3_144 H22 C18 C19 H24 60.000 10.0 3 AJP sp3_sp3_145 H23 C18 C19 C20 60.000 10.0 3 AJP sp3_sp3_146 H23 C18 C19 C24 180.000 10.0 3 AJP sp3_sp3_147 H23 C18 C19 H24 -60.000 10.0 3 AJP sp3_sp3_148 C18 C19 C20 C15 60.000 10.0 3 AJP sp3_sp3_149 C18 C19 C20 C21 180.000 10.0 3 AJP sp3_sp3_150 C18 C19 C20 C80 -60.000 10.0 3 AJP sp3_sp3_151 C24 C19 C20 C15 -60.000 10.0 3 AJP sp3_sp3_152 C24 C19 C20 C21 60.000 10.0 3 AJP sp3_sp3_153 C24 C19 C20 C80 180.000 10.0 3 AJP sp3_sp3_154 H24 C19 C20 C15 180.000 10.0 3 AJP sp3_sp3_155 H24 C19 C20 C21 -60.000 10.0 3 AJP sp3_sp3_156 H24 C19 C20 C80 60.000 10.0 3 AJP sp3_sp3_157 C19 C20 C21 C22 -60.000 10.0 3 AJP sp3_sp3_158 C19 C20 C21 H25 60.000 10.0 3 AJP sp3_sp3_159 C19 C20 C21 H26 180.000 10.0 3 AJP sp3_sp3_160 C15 C20 C21 C22 180.000 10.0 3 AJP sp3_sp3_161 C15 C20 C21 H25 -60.000 10.0 3 AJP sp3_sp3_162 C15 C20 C21 H26 60.000 10.0 3 AJP sp3_sp3_163 C80 C20 C21 C22 60.000 10.0 3 AJP sp3_sp3_164 C80 C20 C21 H25 180.000 10.0 3 AJP sp3_sp3_165 C80 C20 C21 H26 -60.000 10.0 3 AJP sp3_sp3_166 C20 C21 C22 C23 60.000 10.0 3 AJP sp3_sp3_167 C20 C21 C22 O79 180.000 10.0 3 AJP sp3_sp3_168 C20 C21 C22 H27 -60.000 10.0 3 AJP sp3_sp3_169 H25 C21 C22 C23 -60.000 10.0 3 AJP sp3_sp3_170 H25 C21 C22 O79 60.000 10.0 3 AJP sp3_sp3_171 H25 C21 C22 H27 180.000 10.0 3 AJP sp3_sp3_172 H26 C21 C22 C23 180.000 10.0 3 AJP sp3_sp3_173 H26 C21 C22 O79 -60.000 10.0 3 AJP sp3_sp3_174 H26 C21 C22 H27 60.000 10.0 3 AJP sp3_sp3_175 C21 C22 C23 C24 -60.000 10.0 3 AJP sp3_sp3_176 C21 C22 C23 O25 60.000 10.0 3 AJP sp3_sp3_177 C21 C22 C23 H28 180.000 10.0 3 AJP sp3_sp3_178 O79 C22 C23 C24 180.000 10.0 3 AJP sp3_sp3_179 O79 C22 C23 O25 -60.000 10.0 3 AJP sp3_sp3_180 O79 C22 C23 H28 60.000 10.0 3 AJP sp3_sp3_181 H27 C22 C23 C24 60.000 10.0 3 AJP sp3_sp3_182 H27 C22 C23 O25 180.000 10.0 3 AJP sp3_sp3_183 H27 C22 C23 H28 -60.000 10.0 3 AJP sp3_sp3_184 C22 C23 C24 C19 60.000 10.0 3 AJP sp3_sp3_185 C22 C23 C24 H29 180.000 10.0 3 AJP sp3_sp3_186 C22 C23 C24 H30 -60.000 10.0 3 AJP sp3_sp3_187 O25 C23 C24 C19 -60.000 10.0 3 AJP sp3_sp3_188 O25 C23 C24 H29 60.000 10.0 3 AJP sp3_sp3_189 O25 C23 C24 H30 180.000 10.0 3 AJP sp3_sp3_190 H28 C23 C24 C19 180.000 10.0 3 AJP sp3_sp3_191 H28 C23 C24 H29 -60.000 10.0 3 AJP sp3_sp3_192 H28 C23 C24 H30 60.000 10.0 3 AJP sp3_sp3_370 H1 C01 C02 C85 180.000 10.0 3 AJP sp3_sp3_371 H1 C01 C02 C03 -60.000 10.0 3 AJP sp3_sp3_372 H1 C01 C02 H4 60.000 10.0 3 AJP sp3_sp3_373 H2 C01 C02 C85 60.000 10.0 3 AJP sp3_sp3_374 H2 C01 C02 C03 180.000 10.0 3 AJP sp3_sp3_375 H2 C01 C02 H4 -60.000 10.0 3 AJP sp3_sp3_376 H3 C01 C02 C85 -60.000 10.0 3 AJP sp3_sp3_377 H3 C01 C02 C03 60.000 10.0 3 AJP sp3_sp3_378 H3 C01 C02 H4 180.000 10.0 3 AJP sp3_sp3_379 C85 C02 C03 C04 180.000 10.0 3 AJP sp3_sp3_380 C85 C02 C03 H5 -60.000 10.0 3 AJP sp3_sp3_381 C85 C02 C03 H6 60.000 10.0 3 AJP sp3_sp3_382 C01 C02 C03 C04 60.000 10.0 3 AJP sp3_sp3_383 C01 C02 C03 H5 180.000 10.0 3 AJP sp3_sp3_384 C01 C02 C03 H6 -60.000 10.0 3 AJP sp3_sp3_385 H4 C02 C03 C04 -60.000 10.0 3 AJP sp3_sp3_386 H4 C02 C03 H5 60.000 10.0 3 AJP sp3_sp3_387 H4 C02 C03 H6 180.000 10.0 3 AJP sp3_sp3_388 O09 C05 C06 C07 180.000 10.0 3 AJP sp3_sp3_389 O09 C05 C06 C83 -60.000 10.0 3 AJP sp3_sp3_390 O09 C05 C06 H9 60.000 10.0 3 AJP sp3_sp3_391 O84 C05 C06 C07 60.000 10.0 3 AJP sp3_sp3_392 O84 C05 C06 C83 180.000 10.0 3 AJP sp3_sp3_393 O84 C05 C06 H9 -60.000 10.0 3 AJP sp3_sp3_394 C04 C05 C06 C07 -60.000 10.0 3 AJP sp3_sp3_395 C04 C05 C06 C83 60.000 10.0 3 AJP sp3_sp3_396 C04 C05 C06 H9 180.000 10.0 3 AJP sp3_sp3_397 C05 C06 C83 H88 180.000 10.0 3 AJP sp3_sp3_398 C05 C06 C83 H89 -60.000 10.0 3 AJP sp3_sp3_399 C05 C06 C83 H90 60.000 10.0 3 AJP sp3_sp3_400 C07 C06 C83 H88 60.000 10.0 3 AJP sp3_sp3_401 C07 C06 C83 H89 180.000 10.0 3 AJP sp3_sp3_402 C07 C06 C83 H90 -60.000 10.0 3 AJP sp3_sp3_403 H9 C06 C83 H88 -60.000 10.0 3 AJP sp3_sp3_404 H9 C06 C83 H89 60.000 10.0 3 AJP sp3_sp3_405 H9 C06 C83 H90 180.000 10.0 3 AJP sp3_sp3_406 C08 C10 O82 H87 180.000 10.0 3 AJP sp3_sp3_407 C11 C10 O82 H87 60.000 10.0 3 AJP sp3_sp3_408 H12 C10 O82 H87 -60.000 10.0 3 AJP sp3_sp3_409 C08 C07 C12 C11 180.000 10.0 3 AJP sp3_sp3_410 C08 C07 C12 C81 -60.000 10.0 3 AJP sp3_sp3_411 C08 C07 C12 C13 60.000 10.0 3 AJP sp3_sp3_412 C06 C07 C12 C11 60.000 10.0 3 AJP sp3_sp3_413 C06 C07 C12 C81 180.000 10.0 3 AJP sp3_sp3_414 C06 C07 C12 C13 -60.000 10.0 3 AJP sp3_sp3_415 H10 C07 C12 C11 -60.000 10.0 3 AJP sp3_sp3_416 H10 C07 C12 C81 60.000 10.0 3 AJP sp3_sp3_417 H10 C07 C12 C13 180.000 10.0 3 AJP sp3_sp3_418 C12 C11 C16 C15 180.000 10.0 3 AJP sp3_sp3_419 C12 C11 C16 C17 -60.000 10.0 3 AJP sp3_sp3_420 C12 C11 C16 H19 60.000 10.0 3 AJP sp3_sp3_421 C10 C11 C16 C15 60.000 10.0 3 AJP sp3_sp3_422 C10 C11 C16 C17 180.000 10.0 3 AJP sp3_sp3_423 C10 C11 C16 H19 -60.000 10.0 3 AJP sp3_sp3_424 H13 C11 C16 C15 -60.000 10.0 3 AJP sp3_sp3_425 H13 C11 C16 C17 60.000 10.0 3 AJP sp3_sp3_426 H13 C11 C16 H19 180.000 10.0 3 AJP sp3_sp3_427 C07 C12 C81 H84 180.000 10.0 3 AJP sp3_sp3_428 C07 C12 C81 H85 -60.000 10.0 3 AJP sp3_sp3_429 C07 C12 C81 H86 60.000 10.0 3 AJP sp3_sp3_430 C11 C12 C81 H84 60.000 10.0 3 AJP sp3_sp3_431 C11 C12 C81 H85 180.000 10.0 3 AJP sp3_sp3_432 C11 C12 C81 H86 -60.000 10.0 3 AJP sp3_sp3_433 C13 C12 C81 H84 -60.000 10.0 3 AJP sp3_sp3_434 C13 C12 C81 H85 60.000 10.0 3 AJP sp3_sp3_435 C13 C12 C81 H86 180.000 10.0 3 AJP sp3_sp3_436 C16 C15 C20 C19 180.000 10.0 3 AJP sp3_sp3_437 C16 C15 C20 C21 -60.000 10.0 3 AJP sp3_sp3_438 C16 C15 C20 C80 60.000 10.0 3 AJP sp3_sp3_439 C14 C15 C20 C19 60.000 10.0 3 AJP sp3_sp3_440 C14 C15 C20 C21 180.000 10.0 3 AJP sp3_sp3_441 C14 C15 C20 C80 -60.000 10.0 3 AJP sp3_sp3_442 H18 C15 C20 C19 -60.000 10.0 3 AJP sp3_sp3_443 H18 C15 C20 C21 60.000 10.0 3 AJP sp3_sp3_444 H18 C15 C20 C80 180.000 10.0 3 AJP sp3_sp3_445 C20 C19 C24 C23 180.000 10.0 3 AJP sp3_sp3_446 C20 C19 C24 H29 -60.000 10.0 3 AJP sp3_sp3_447 C20 C19 C24 H30 60.000 10.0 3 AJP sp3_sp3_448 C18 C19 C24 C23 60.000 10.0 3 AJP sp3_sp3_449 C18 C19 C24 H29 180.000 10.0 3 AJP sp3_sp3_450 C18 C19 C24 H30 -60.000 10.0 3 AJP sp3_sp3_451 H24 C19 C24 C23 -60.000 10.0 3 AJP sp3_sp3_452 H24 C19 C24 H29 60.000 10.0 3 AJP sp3_sp3_453 H24 C19 C24 H30 180.000 10.0 3 AJP sp3_sp3_454 C15 C20 C80 H81 180.000 10.0 3 AJP sp3_sp3_455 C15 C20 C80 H82 -60.000 10.0 3 AJP sp3_sp3_456 C15 C20 C80 H83 60.000 10.0 3 AJP sp3_sp3_457 C19 C20 C80 H81 60.000 10.0 3 AJP sp3_sp3_458 C19 C20 C80 H82 180.000 10.0 3 AJP sp3_sp3_459 C19 C20 C80 H83 -60.000 10.0 3 AJP sp3_sp3_460 C21 C20 C80 H81 -60.000 10.0 3 AJP sp3_sp3_461 C21 C20 C80 H82 60.000 10.0 3 AJP sp3_sp3_462 C21 C20 C80 H83 180.000 10.0 3 AJP sp3_sp3_463 C30 C32 O33 H38 180.000 10.0 3 AJP sp3_sp3_464 H36 C32 O33 H38 60.000 10.0 3 AJP sp3_sp3_465 H37 C32 O33 H38 -60.000 10.0 3 AJP sp3_sp3_466 C24 C23 O25 C26 180.000 10.0 3 AJP sp3_sp3_467 C22 C23 O25 C26 60.000 10.0 3 AJP sp3_sp3_468 H28 C23 O25 C26 -60.000 10.0 3 AJP sp3_sp3_469 O31 C30 C32 O33 180.000 10.0 3 AJP sp3_sp3_470 O31 C30 C32 H36 -60.000 10.0 3 AJP sp3_sp3_471 O31 C30 C32 H37 60.000 10.0 3 AJP sp3_sp3_472 C29 C30 C32 O33 60.000 10.0 3 AJP sp3_sp3_473 C29 C30 C32 H36 180.000 10.0 3 AJP sp3_sp3_474 C29 C30 C32 H37 -60.000 10.0 3 AJP sp3_sp3_475 H35 C30 C32 O33 -60.000 10.0 3 AJP sp3_sp3_476 H35 C30 C32 H36 60.000 10.0 3 AJP sp3_sp3_477 H35 C30 C32 H37 180.000 10.0 3 AJP sp3_sp3_478 C21 C22 O79 H80 180.000 10.0 3 AJP sp3_sp3_479 C23 C22 O79 H80 60.000 10.0 3 AJP sp3_sp3_480 H27 C22 O79 H80 -60.000 10.0 3 AJP sp3_sp3_481 O31 C26 O25 C23 180.000 10.0 3 AJP sp3_sp3_482 C27 C26 O25 C23 60.000 10.0 3 AJP sp3_sp3_483 H31 C26 O25 C23 -60.000 10.0 3 AJP sp3_sp3_493 C30 C29 O34 C35 180.000 10.0 3 AJP sp3_sp3_494 C28 C29 O34 C35 60.000 10.0 3 AJP sp3_sp3_495 H34 C29 O34 C35 -60.000 10.0 3 AJP sp3_sp3_496 O40 C39 C41 O42 180.000 10.0 3 AJP sp3_sp3_497 O40 C39 C41 H44 -60.000 10.0 3 AJP sp3_sp3_498 O40 C39 C41 H45 60.000 10.0 3 AJP sp3_sp3_499 C38 C39 C41 O42 60.000 10.0 3 AJP sp3_sp3_500 C38 C39 C41 H44 180.000 10.0 3 AJP sp3_sp3_501 C38 C39 C41 H45 -60.000 10.0 3 AJP sp3_sp3_502 H43 C39 C41 O42 -60.000 10.0 3 AJP sp3_sp3_503 H43 C39 C41 H44 60.000 10.0 3 AJP sp3_sp3_504 H43 C39 C41 H45 180.000 10.0 3 AJP sp3_sp3_505 C39 C41 O42 H46 180.000 10.0 3 AJP sp3_sp3_506 H44 C41 O42 H46 60.000 10.0 3 AJP sp3_sp3_507 H45 C41 O42 H46 -60.000 10.0 3 AJP sp3_sp3_508 C29 C28 O77 H78 180.000 10.0 3 AJP sp3_sp3_509 C27 C28 O77 H78 60.000 10.0 3 AJP sp3_sp3_510 H33 C28 O77 H78 -60.000 10.0 3 AJP sp3_sp3_511 C26 C27 O78 H79 180.000 10.0 3 AJP sp3_sp3_512 C28 C27 O78 H79 60.000 10.0 3 AJP sp3_sp3_513 H32 C27 O78 H79 -60.000 10.0 3 AJP sp3_sp3_514 O40 C35 O34 C29 180.000 10.0 3 AJP sp3_sp3_515 C36 C35 O34 C29 60.000 10.0 3 AJP sp3_sp3_516 H39 C35 O34 C29 -60.000 10.0 3 AJP sp3_sp3_526 C39 C38 O43 H47 180.000 10.0 3 AJP sp3_sp3_527 C37 C38 O43 H47 60.000 10.0 3 AJP sp3_sp3_528 H42 C38 O43 H47 -60.000 10.0 3 AJP sp3_sp3_529 C35 C36 O54 C55 180.000 10.0 3 AJP sp3_sp3_530 C37 C36 O54 C55 60.000 10.0 3 AJP sp3_sp3_531 H40 C36 O54 C55 -60.000 10.0 3 AJP sp3_sp3_532 C38 C37 O44 C45 180.000 10.0 3 AJP sp3_sp3_533 C36 C37 O44 C45 60.000 10.0 3 AJP sp3_sp3_534 H41 C37 O44 C45 -60.000 10.0 3 AJP sp3_sp3_535 C56 C55 O54 C36 180.000 10.0 3 AJP sp3_sp3_536 O60 C55 O54 C36 60.000 10.0 3 AJP sp3_sp3_537 H57 C55 O54 C36 -60.000 10.0 3 AJP sp3_sp3_538 C55 C56 O76 H77 180.000 10.0 3 AJP sp3_sp3_539 C57 C56 O76 H77 60.000 10.0 3 AJP sp3_sp3_540 H58 C56 O76 H77 -60.000 10.0 3 AJP sp3_sp3_541 O50 C45 O44 C37 180.000 10.0 3 AJP sp3_sp3_542 C46 C45 O44 C37 60.000 10.0 3 AJP sp3_sp3_543 H48 C45 O44 C37 -60.000 10.0 3 AJP sp3_sp3_556 C57 C58 O63 H65 180.000 10.0 3 AJP sp3_sp3_557 C59 C58 O63 H65 60.000 10.0 3 AJP sp3_sp3_558 H60 C58 O63 H65 -60.000 10.0 3 AJP sp3_sp3_559 C65 C66 O75 H76 180.000 10.0 3 AJP sp3_sp3_560 C67 C66 O75 H76 60.000 10.0 3 AJP sp3_sp3_561 H67 C66 O75 H76 -60.000 10.0 3 AJP sp3_sp3_562 C56 C57 O64 C65 180.000 10.0 3 AJP sp3_sp3_563 C58 C57 O64 C65 60.000 10.0 3 AJP sp3_sp3_564 H59 C57 O64 C65 -60.000 10.0 3 AJP sp3_sp3_565 C66 C65 O64 C57 180.000 10.0 3 AJP sp3_sp3_566 O70 C65 O64 C57 60.000 10.0 3 AJP sp3_sp3_567 H66 C65 O64 C57 -60.000 10.0 3 AJP sp3_sp3_568 C59 C61 O62 H64 180.000 10.0 3 AJP sp3_sp3_569 H62 C61 O62 H64 60.000 10.0 3 AJP sp3_sp3_570 H63 C61 O62 H64 -60.000 10.0 3 AJP sp3_sp3_571 C49 C48 O51 H54 180.000 10.0 3 AJP sp3_sp3_572 C47 C48 O51 H54 60.000 10.0 3 AJP sp3_sp3_573 H51 C48 O51 H54 -60.000 10.0 3 AJP sp3_sp3_574 O60 C59 C61 O62 180.000 10.0 3 AJP sp3_sp3_575 O60 C59 C61 H62 -60.000 10.0 3 AJP sp3_sp3_576 O60 C59 C61 H63 60.000 10.0 3 AJP sp3_sp3_577 C58 C59 C61 O62 60.000 10.0 3 AJP sp3_sp3_578 C58 C59 C61 H62 180.000 10.0 3 AJP sp3_sp3_579 C58 C59 C61 H63 -60.000 10.0 3 AJP sp3_sp3_580 H61 C59 C61 O62 -60.000 10.0 3 AJP sp3_sp3_581 H61 C59 C61 H62 60.000 10.0 3 AJP sp3_sp3_582 H61 C59 C61 H63 180.000 10.0 3 AJP sp3_sp3_583 C45 C46 O53 H56 180.000 10.0 3 AJP sp3_sp3_584 C47 C46 O53 H56 60.000 10.0 3 AJP sp3_sp3_585 H49 C46 O53 H56 -60.000 10.0 3 AJP sp3_sp3_589 C48 C47 O52 H55 180.000 10.0 3 AJP sp3_sp3_590 C46 C47 O52 H55 60.000 10.0 3 AJP sp3_sp3_591 H50 C47 O52 H55 -60.000 10.0 3 AJP sp3_sp3_592 C66 C67 O74 H75 180.000 10.0 3 AJP sp3_sp3_593 C68 C67 O74 H75 60.000 10.0 3 AJP sp3_sp3_594 H68 C67 O74 H75 -60.000 10.0 3 AJP sp3_sp3_595 C67 C68 O73 H74 180.000 10.0 3 AJP sp3_sp3_596 C69 C68 O73 H74 60.000 10.0 3 AJP sp3_sp3_597 H69 C68 O73 H74 -60.000 10.0 3 AJP sp3_sp3_598 O70 C69 C71 O72 180.000 10.0 3 AJP sp3_sp3_599 O70 C69 C71 H71 -60.000 10.0 3 AJP sp3_sp3_600 O70 C69 C71 H72 60.000 10.0 3 AJP sp3_sp3_601 C68 C69 C71 O72 60.000 10.0 3 AJP sp3_sp3_602 C68 C69 C71 H71 180.000 10.0 3 AJP sp3_sp3_603 C68 C69 C71 H72 -60.000 10.0 3 AJP sp3_sp3_604 H70 C69 C71 O72 -60.000 10.0 3 AJP sp3_sp3_605 H70 C69 C71 H71 60.000 10.0 3 AJP sp3_sp3_606 H70 C69 C71 H72 180.000 10.0 3 AJP sp3_sp3_607 C69 C71 O72 H73 180.000 10.0 3 AJP sp3_sp3_608 H71 C71 O72 H73 60.000 10.0 3 AJP sp3_sp3_609 H72 C71 O72 H73 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign AJP chir_1 C02 C85 C03 C01 negative AJP chir_2 C05 O09 O84 C06 negative AJP chir_3 C06 C05 C07 C83 positive AJP chir_4 C07 C08 C12 C06 negative AJP chir_5 C08 O09 C10 C07 negative AJP chir_6 C10 O82 C08 C11 positive AJP chir_7 C11 C10 C12 C16 positive AJP chir_8 C12 C07 C11 C13 positive AJP chir_9 C15 C20 C16 C14 positive AJP chir_10 C16 C11 C15 C17 negative AJP chir_11 C19 C20 C24 C18 positive AJP chir_12 C20 C15 C19 C21 positive AJP chir_13 C22 O79 C23 C21 negative AJP chir_14 C23 O25 C22 C24 negative AJP chir_15 C26 O31 O25 C27 negative AJP chir_16 C27 O78 C26 C28 negative AJP chir_17 C28 O77 C29 C27 negative AJP chir_18 C29 O34 C30 C28 negative AJP chir_19 C30 O31 C29 C32 negative AJP chir_20 C35 O34 O40 C36 positive AJP chir_21 C36 O54 C35 C37 negative AJP chir_22 C37 O44 C36 C38 positive AJP chir_23 C38 O43 C37 C39 negative AJP chir_24 C39 O40 C38 C41 negative AJP chir_25 C45 O44 O50 C46 positive AJP chir_26 C46 O53 C45 C47 negative AJP chir_27 C47 O52 C46 C48 positive AJP chir_28 C48 O51 C47 C49 negative AJP chir_29 C55 O54 O60 C56 positive AJP chir_30 C56 O76 C55 C57 negative AJP chir_31 C57 O64 C56 C58 positive AJP chir_32 C58 O63 C57 C59 positive AJP chir_33 C59 O60 C58 C61 negative AJP chir_34 C65 O64 O70 C66 positive AJP chir_35 C66 O75 C65 C67 negative AJP chir_36 C67 O74 C66 C68 positive AJP chir_37 C68 O73 C69 C67 positive AJP chir_38 C69 O70 C68 C71 negative loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AJP SMILES ACDLabs 12.01 CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C AJP InChI InChI 1.03 InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 AJP InChIKey InChI 1.03 UVYVLBIGDKGWPX-KUAJCENISA-N AJP SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C AJP SMILES CACTVS 3.385 C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C AJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 AJP SMILES "OpenEye OEToolkits" 2.0.7 CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor AJP acedrg 243 "dictionary generator" AJP acedrg_database 11 "data source" AJP rdkit 2017.03.2 "Chemoinformatics tool" AJP refmac5 5.8.0238 "optimization tool"