[ moleculetype ] ; Name nrexcl PEG 2 [ atoms ] ; id at-type res-nr residu-name at-name cg-nr charge 1 H 1 PEG H 1 0.09000 1.008 2 C 1 PEG C 1 -0.10000 12.011 3 H 1 PEG H1 1 0.09000 1.008 4 H 1 PEG H2 1 0.09000 1.008 5 OE 1 PEG O 1 -0.34000 15.9994 6 H 1 PEG H3 1 0.09000 1.008 7 C 1 PEG C1 1 -0.01000 12.011 8 H 1 PEG H4 1 0.09000 1.008 9 H 1 PEG H5 2 0.09000 1.008 10 C 1 PEG C2 2 -0.01000 12.011 11 H 1 PEG H6 2 0.09000 1.008 12 OE 1 PEG O1 2 -0.34000 15.9994 13 H 1 PEG H7 2 0.09000 1.008 14 C 1 PEG C3 2 -0.01000 12.011 15 H 1 PEG H8 2 0.09000 1.008 16 H 1 PEG H9 3 0.09000 1.008 17 C 1 PEG C4 3 -0.01000 12.011 18 H 1 PEG H10 3 0.09000 1.008 19 OE 1 PEG O2 3 -0.34000 15.9994 20 H 1 PEG H11 3 0.09000 1.008 21 C 1 PEG C5 3 -0.01000 12.011 22 H 1 PEG H12 3 0.09000 1.008 23 H 1 PEG H13 4 0.09000 1.008 24 C 1 PEG C6 4 -0.01000 12.011 25 H 1 PEG H14 4 0.09000 1.008 26 OE 1 PEG O3 4 -0.34000 15.9994 27 H 1 PEG H15 4 0.09000 1.008 28 C 1 PEG C7 4 -0.01000 12.011 29 H 1 PEG H16 4 0.09000 1.008 30 H 1 PEG H17 5 0.09000 1.008 31 C 1 PEG C8 5 -0.01000 12.011 32 H 1 PEG H18 5 0.09000 1.008 33 OE 1 PEG O4 5 -0.34000 15.9994 34 H 1 PEG H19 5 0.09000 1.008 35 C 1 PEG C9 5 -0.01000 12.011 36 H 1 PEG H20 5 0.09000 1.008 37 H 1 PEG H21 6 0.09000 1.008 38 C 1 PEG C10 6 -0.01000 12.011 39 H 1 PEG H22 6 0.09000 1.008 40 OE 1 PEG O5 6 -0.34000 15.9994 41 H 1 PEG H23 6 0.09000 1.008 42 C 1 PEG C11 6 -0.01000 12.011 43 H 1 PEG H24 6 0.09000 1.008 44 H 1 PEG H25 7 0.09000 1.008 45 C 1 PEG C12 7 -0.01000 12.011 46 H 1 PEG H26 7 0.09000 1.008 47 OE 1 PEG O6 7 -0.34000 15.9994 48 H 1 PEG H27 7 0.09000 1.008 49 C 1 PEG C13 7 -0.01000 12.011 50 H 1 PEG H28 7 0.09000 1.008 51 H 1 PEG H29 8 0.09000 1.008 52 C 1 PEG C14 8 -0.01000 12.011 53 H 1 PEG H30 8 0.09000 1.008 54 OE 1 PEG O7 8 -0.34000 15.9994 55 H 1 PEG H31 8 0.09000 1.008 56 C 1 PEG C15 8 -0.01000 12.011 57 H 1 PEG H32 8 0.09000 1.008 58 H 1 PEG H33 9 0.09000 1.008 59 C 1 PEG C16 9 -0.01000 12.011 60 H 1 PEG H34 9 0.09000 1.008 61 OE 1 PEG O8 9 -0.34000 15.9994 62 H 1 PEG H35 9 0.09000 1.008 63 C 1 PEG C17 9 -0.01000 12.011 64 H 1 PEG H36 9 0.09000 1.008 65 H 1 PEG H37 10 0.09000 1.008 66 C 1 PEG C18 10 -0.01000 12.011 67 H 1 PEG H38 10 0.09000 1.008 68 OE 1 PEG O9 10 -0.34000 15.9994 69 H 1 PEG H39 10 0.09000 1.008 70 C 1 PEG C19 10 -0.01000 12.011 71 H 1 PEG H40 10 0.09000 1.008 72 H 1 PEG H41 11 0.09000 1.008 73 C 1 PEG C20 11 -0.01000 12.011 74 H 1 PEG H42 11 0.09000 1.008 75 OE 1 PEG O10 11 -0.34000 15.9994 76 H 1 PEG H43 11 0.09000 1.008 77 C 1 PEG C21 11 -0.01000 12.011 78 H 1 PEG H44 11 0.09000 1.008 79 H 1 PEG H45 12 0.09000 1.008 80 C 1 PEG C22 12 -0.01000 12.011 81 H 1 PEG H46 12 0.09000 1.008 82 OE 1 PEG O11 12 -0.34000 15.9994 83 H 1 PEG H47 12 0.09000 1.008 84 C 1 PEG C23 12 -0.10000 12.011 85 H 1 PEG H48 12 0.09000 1.008 86 H 1 PEG H49 12 0.09000 1.008 [ bonds ] ; ai aj funct b0 kb 2 1 1 0.1111 269450.0 2 3 1 0.1111 269450.0 2 4 1 0.1111 269450.0 2 5 1 0.1415 301248.0 5 7 1 0.1415 301248.0 7 6 1 0.1111 258571.0 7 8 1 0.1111 258571.0 7 10 1 0.1530 186188.0 10 9 1 0.1111 258571.0 10 11 1 0.1111 258571.0 10 12 1 0.1415 301248.0 12 14 1 0.1415 301248.0 14 13 1 0.1111 258571.0 14 15 1 0.1111 258571.0 14 17 1 0.1530 186188.0 17 16 1 0.1111 258571.0 17 18 1 0.1111 258571.0 17 19 1 0.1415 301248.0 19 21 1 0.1415 301248.0 21 20 1 0.1111 258571.0 21 22 1 0.1111 258571.0 21 24 1 0.1530 186188.0 24 23 1 0.1111 258571.0 24 25 1 0.1111 258571.0 24 26 1 0.1415 301248.0 26 28 1 0.1415 301248.0 28 27 1 0.1111 258571.0 28 29 1 0.1111 258571.0 28 31 1 0.1530 186188.0 31 30 1 0.1111 258571.0 31 32 1 0.1111 258571.0 31 33 1 0.1415 301248.0 33 35 1 0.1415 301248.0 35 34 1 0.1111 258571.0 35 36 1 0.1111 258571.0 35 38 1 0.1530 186188.0 38 37 1 0.1111 258571.0 38 39 1 0.1111 258571.0 38 40 1 0.1415 301248.0 40 42 1 0.1415 301248.0 42 41 1 0.1111 258571.0 42 43 1 0.1111 258571.0 42 45 1 0.1530 186188.0 45 44 1 0.1111 258571.0 45 46 1 0.1111 258571.0 45 47 1 0.1415 301248.0 47 49 1 0.1415 301248.0 49 48 1 0.1111 258571.0 49 50 1 0.1111 258571.0 49 52 1 0.1530 186188.0 52 51 1 0.1111 258571.0 52 53 1 0.1111 258571.0 52 54 1 0.1415 301248.0 54 56 1 0.1415 301248.0 56 55 1 0.1111 258571.0 56 57 1 0.1111 258571.0 56 59 1 0.1530 186188.0 59 58 1 0.1111 258571.0 59 60 1 0.1111 258571.0 59 61 1 0.1415 301248.0 61 63 1 0.1415 301248.0 63 62 1 0.1111 258571.0 63 64 1 0.1111 258571.0 63 66 1 0.1530 186188.0 66 65 1 0.1111 258571.0 66 67 1 0.1111 258571.0 66 68 1 0.1415 301248.0 68 70 1 0.1415 301248.0 70 69 1 0.1111 258571.0 70 71 1 0.1111 258571.0 70 73 1 0.1530 186188.0 73 72 1 0.1111 258571.0 73 74 1 0.1111 258571.0 73 75 1 0.1415 301248.0 75 77 1 0.1415 301248.0 77 76 1 0.1111 258571.0 77 78 1 0.1111 258571.0 77 80 1 0.1530 186188.0 80 79 1 0.1111 258571.0 80 81 1 0.1111 258571.0 80 82 1 0.1415 301248.0 82 84 1 0.1415 301248.0 84 83 1 0.1111 269450.0 84 85 1 0.1111 269450.0 84 86 1 0.1111 269450.0 [ pairs ] ; ai aj funct c6 c12 [ angles ] ; ai aj ak funct th0 cth 1 2 3 1 108.4 297.263 1 2 4 1 108.4 297.263 3 2 4 1 108.4 297.263 1 2 5 1 109.5 502.416 3 2 5 1 109.5 502.416 4 2 5 1 109.5 502.416 2 5 7 1 109.7 795.492 5 7 6 1 109.5 502.416 5 7 8 1 109.5 502.416 5 7 10 1 111.5 376.812 6 7 8 1 109 297.263 6 7 10 1 110.1 221.9 8 7 10 1 110.1 221.9 7 10 9 1 110.1 221.9 7 10 11 1 110.1 221.9 7 10 12 1 111.5 376.812 9 10 11 1 109 297.263 9 10 12 1 109.5 502.416 11 10 12 1 109.5 502.416 10 12 14 1 109.7 795.492 12 14 13 1 109.5 502.416 12 14 15 1 109.5 502.416 12 14 17 1 111.5 376.812 13 14 15 1 109 297.263 13 14 17 1 110.1 221.9 15 14 17 1 110.1 221.9 14 17 16 1 110.1 221.9 14 17 18 1 110.1 221.9 14 17 19 1 111.5 376.812 16 17 18 1 109 297.263 16 17 19 1 109.5 502.416 18 17 19 1 109.5 502.416 17 19 21 1 109.7 795.492 19 21 20 1 109.5 502.416 19 21 22 1 109.5 502.416 19 21 24 1 111.5 376.812 20 21 22 1 109 297.263 20 21 24 1 110.1 221.9 22 21 24 1 110.1 221.9 21 24 23 1 110.1 221.9 21 24 25 1 110.1 221.9 21 24 26 1 111.5 376.812 23 24 25 1 109 297.263 23 24 26 1 109.5 502.416 25 24 26 1 109.5 502.416 24 26 28 1 109.7 795.492 26 28 27 1 109.5 502.416 26 28 29 1 109.5 502.416 26 28 31 1 111.5 376.812 27 28 29 1 109 297.263 27 28 31 1 110.1 221.9 29 28 31 1 110.1 221.9 28 31 30 1 110.1 221.9 28 31 32 1 110.1 221.9 28 31 33 1 111.5 376.812 30 31 32 1 109 297.263 30 31 33 1 109.5 502.416 32 31 33 1 109.5 502.416 31 33 35 1 109.7 795.492 33 35 34 1 109.5 502.416 33 35 36 1 109.5 502.416 33 35 38 1 111.5 376.812 34 35 36 1 109 297.263 34 35 38 1 110.1 221.9 36 35 38 1 110.1 221.9 35 38 37 1 110.1 221.9 35 38 39 1 110.1 221.9 35 38 40 1 111.5 376.812 37 38 39 1 109 297.263 37 38 40 1 109.5 502.416 39 38 40 1 109.5 502.416 38 40 42 1 109.7 795.492 40 42 41 1 109.5 502.416 40 42 43 1 109.5 502.416 40 42 45 1 111.5 376.812 41 42 43 1 109 297.263 41 42 45 1 110.1 221.9 43 42 45 1 110.1 221.9 42 45 44 1 110.1 221.9 42 45 46 1 110.1 221.9 42 45 47 1 111.5 376.812 44 45 46 1 109 297.263 44 45 47 1 109.5 502.416 46 45 47 1 109.5 502.416 45 47 49 1 109.7 795.492 47 49 48 1 109.5 502.416 47 49 50 1 109.5 502.416 47 49 52 1 111.5 376.812 48 49 50 1 109 297.263 48 49 52 1 110.1 221.9 50 49 52 1 110.1 221.9 49 52 51 1 110.1 221.9 49 52 53 1 110.1 221.9 49 52 54 1 111.5 376.812 51 52 53 1 109 297.263 51 52 54 1 109.5 502.416 53 52 54 1 109.5 502.416 52 54 56 1 109.7 795.492 54 56 55 1 109.5 502.416 54 56 57 1 109.5 502.416 54 56 59 1 111.5 376.812 55 56 57 1 109 297.263 55 56 59 1 110.1 221.9 57 56 59 1 110.1 221.9 56 59 58 1 110.1 221.9 56 59 60 1 110.1 221.9 56 59 61 1 111.5 376.812 58 59 60 1 109 297.263 58 59 61 1 109.5 502.416 60 59 61 1 109.5 502.416 59 61 63 1 109.7 795.492 61 63 62 1 109.5 502.416 61 63 64 1 109.5 502.416 61 63 66 1 111.5 376.812 62 63 64 1 109 297.263 62 63 66 1 110.1 221.9 64 63 66 1 110.1 221.9 63 66 65 1 110.1 221.9 63 66 67 1 110.1 221.9 63 66 68 1 111.5 376.812 65 66 67 1 109 297.263 65 66 68 1 109.5 502.416 67 66 68 1 109.5 502.416 66 68 70 1 109.7 795.492 68 70 69 1 109.5 502.416 68 70 71 1 109.5 502.416 68 70 73 1 111.5 376.812 69 70 71 1 109 297.263 69 70 73 1 110.1 221.9 71 70 73 1 110.1 221.9 70 73 72 1 110.1 221.9 70 73 74 1 110.1 221.9 70 73 75 1 111.5 376.812 72 73 74 1 109 297.263 72 73 75 1 109.5 502.416 74 73 75 1 109.5 502.416 73 75 77 1 109.7 795.492 75 77 76 1 109.5 502.416 75 77 78 1 109.5 502.416 75 77 80 1 111.5 376.812 76 77 78 1 109 297.263 76 77 80 1 110.1 221.9 78 77 80 1 110.1 221.9 77 80 79 1 110.1 221.9 77 80 81 1 110.1 221.9 77 80 82 1 111.5 376.812 79 80 81 1 109 297.263 79 80 82 1 109.5 502.416 81 80 82 1 109.5 502.416 80 82 84 1 109.7 795.492 82 84 83 1 109.5 502.416 82 84 85 1 109.5 502.416 82 84 86 1 109.5 502.416 83 84 85 1 108.4 297.263 83 84 86 1 108.4 297.263 85 84 86 1 108.4 297.263 [ dihedrals ] ; ai aj ak al funct phi cp mult 1 2 5 7 1 0 1.18905 3 3 2 5 7 1 0 1.18905 3 4 2 5 7 1 0 1.18905 3 2 5 7 6 1 0 1.18905 3 2 5 7 8 1 0 1.18905 3 2 5 7 10 1 0 1.80032 3 5 7 10 9 1 0 0.795492 3 5 7 10 11 1 0 0.795492 3 5 7 10 12 1 180 2.46856 1 5 7 10 12 1 0 4.85344 2 6 7 10 9 1 0 0.795492 3 6 7 10 11 1 0 0.795492 3 8 7 10 9 1 0 0.795492 3 8 7 10 11 1 0 0.795492 3 7 10 12 14 1 0 2.38648 1 9 10 12 14 1 0 1.18905 3 11 10 12 14 1 0 1.18905 3 10 12 14 13 1 0 1.18905 3 10 12 14 15 1 0 1.18905 3 10 12 14 17 1 0 2.38648 1 12 14 17 16 1 0 0.795492 3 12 14 17 18 1 0 0.795492 3 12 14 17 19 1 180 2.46856 1 12 14 17 19 1 0 4.85344 2 13 14 17 16 1 0 0.795492 3 13 14 17 18 1 0 0.795492 3 15 14 17 16 1 0 0.795492 3 15 14 17 18 1 0 0.795492 3 14 17 19 21 1 0 2.38648 1 16 17 19 21 1 0 1.18905 3 18 17 19 21 1 0 1.18905 3 17 19 21 20 1 0 1.18905 3 17 19 21 22 1 0 1.18905 3 17 19 21 24 1 0 2.38648 1 19 21 24 23 1 0 0.795492 3 19 21 24 25 1 0 0.795492 3 19 21 24 26 1 180 2.46856 1 19 21 24 26 1 0 4.85344 2 20 21 24 23 1 0 0.795492 3 20 21 24 25 1 0 0.795492 3 22 21 24 23 1 0 0.795492 3 22 21 24 25 1 0 0.795492 3 21 24 26 28 1 0 2.38648 1 23 24 26 28 1 0 1.18905 3 25 24 26 28 1 0 1.18905 3 24 26 28 27 1 0 1.18905 3 24 26 28 29 1 0 1.18905 3 24 26 28 31 1 0 2.38648 1 26 28 31 30 1 0 0.795492 3 26 28 31 32 1 0 0.795492 3 26 28 31 33 1 180 2.46856 1 26 28 31 33 1 0 4.85344 2 27 28 31 30 1 0 0.795492 3 27 28 31 32 1 0 0.795492 3 29 28 31 30 1 0 0.795492 3 29 28 31 32 1 0 0.795492 3 28 31 33 35 1 0 2.38648 1 30 31 33 35 1 0 1.18905 3 32 31 33 35 1 0 1.18905 3 31 33 35 34 1 0 1.18905 3 31 33 35 36 1 0 1.18905 3 31 33 35 38 1 0 2.38648 1 33 35 38 37 1 0 0.795492 3 33 35 38 39 1 0 0.795492 3 33 35 38 40 1 180 2.46856 1 33 35 38 40 1 0 4.85344 2 34 35 38 37 1 0 0.795492 3 34 35 38 39 1 0 0.795492 3 36 35 38 37 1 0 0.795492 3 36 35 38 39 1 0 0.795492 3 35 38 40 42 1 0 2.38648 1 37 38 40 42 1 0 1.18905 3 39 38 40 42 1 0 1.18905 3 38 40 42 41 1 0 1.18905 3 38 40 42 43 1 0 1.18905 3 38 40 42 45 1 0 2.38648 1 40 42 45 44 1 0 0.795492 3 40 42 45 46 1 0 0.795492 3 40 42 45 47 1 180 2.46856 1 40 42 45 47 1 0 4.85344 2 41 42 45 44 1 0 0.795492 3 41 42 45 46 1 0 0.795492 3 43 42 45 44 1 0 0.795492 3 43 42 45 46 1 0 0.795492 3 42 45 47 49 1 0 2.38648 1 44 45 47 49 1 0 1.18905 3 46 45 47 49 1 0 1.18905 3 45 47 49 48 1 0 1.18905 3 45 47 49 50 1 0 1.18905 3 45 47 49 52 1 0 2.38648 1 47 49 52 51 1 0 0.795492 3 47 49 52 53 1 0 0.795492 3 47 49 52 54 1 180 2.46856 1 47 49 52 54 1 0 4.85344 2 48 49 52 51 1 0 0.795492 3 48 49 52 53 1 0 0.795492 3 50 49 52 51 1 0 0.795492 3 50 49 52 53 1 0 0.795492 3 49 52 54 56 1 0 2.38648 1 51 52 54 56 1 0 1.18905 3 53 52 54 56 1 0 1.18905 3 52 54 56 55 1 0 1.18905 3 52 54 56 57 1 0 1.18905 3 52 54 56 59 1 0 2.38648 1 54 56 59 58 1 0 0.795492 3 54 56 59 60 1 0 0.795492 3 54 56 59 61 1 180 2.46856 1 54 56 59 61 1 0 4.85344 2 55 56 59 58 1 0 0.795492 3 55 56 59 60 1 0 0.795492 3 57 56 59 58 1 0 0.795492 3 57 56 59 60 1 0 0.795492 3 56 59 61 63 1 0 2.38648 1 58 59 61 63 1 0 1.18905 3 60 59 61 63 1 0 1.18905 3 59 61 63 62 1 0 1.18905 3 59 61 63 64 1 0 1.18905 3 59 61 63 66 1 0 2.38648 1 61 63 66 65 1 0 0.795492 3 61 63 66 67 1 0 0.795492 3 61 63 66 68 1 180 2.46856 1 61 63 66 68 1 0 4.85344 2 62 63 66 65 1 0 0.795492 3 62 63 66 67 1 0 0.795492 3 64 63 66 65 1 0 0.795492 3 64 63 66 67 1 0 0.795492 3 63 66 68 70 1 0 2.38648 1 65 66 68 70 1 0 1.18905 3 67 66 68 70 1 0 1.18905 3 66 68 70 69 1 0 1.18905 3 66 68 70 71 1 0 1.18905 3 66 68 70 73 1 0 2.38648 1 68 70 73 72 1 0 0.795492 3 68 70 73 74 1 0 0.795492 3 68 70 73 75 1 180 2.46856 1 68 70 73 75 1 0 4.85344 2 69 70 73 72 1 0 0.795492 3 69 70 73 74 1 0 0.795492 3 71 70 73 72 1 0 0.795492 3 71 70 73 74 1 0 0.795492 3 70 73 75 77 1 0 2.38648 1 72 73 75 77 1 0 1.18905 3 74 73 75 77 1 0 1.18905 3 73 75 77 76 1 0 1.18905 3 73 75 77 78 1 0 1.18905 3 73 75 77 80 1 0 2.38648 1 75 77 80 79 1 0 0.795492 3 75 77 80 81 1 0 0.795492 3 75 77 80 82 1 180 2.46856 1 75 77 80 82 1 0 4.85344 2 76 77 80 79 1 0 0.795492 3 76 77 80 81 1 0 0.795492 3 78 77 80 79 1 0 0.795492 3 78 77 80 81 1 0 0.795492 3 77 80 82 84 1 0 1.80032 3 79 80 82 84 1 0 1.18905 3 81 80 82 84 1 0 1.18905 3 80 82 84 83 1 0 1.18905 3 80 82 84 85 1 0 1.18905 3 80 82 84 86 1 0 1.18905 3