# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 04:01:34 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-[5-(6-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 77G  77G  N-[5-(6-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide  ligand  56  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_77G
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 77G  N3   N  N     0  -0.456   7.5777   0.4585  -1.7245
 77G  C4   C  CR56  0   0.480   6.5136  -0.0898   0.2042
 77G  C6   C  CR15  0   0.106   6.6801  -0.4613  -1.9357
 77G  C7   C  CR6   0   0.271  -4.8892  -2.5511   0.3935
 77G  C8   C  CR16  0  -0.408  -3.8214  -0.4190  -0.0256
 77G  C10  C  CR6   0   0.453   8.1734   1.5848   0.4797
 77G  C13  C  CR6   0   0.314  -6.1013  -1.8688   0.6153
 77G  C15  C  CR16  0  -0.445  -6.1503  -0.4958   0.5131
 77G  C17  C  CR6   0   0.079  -5.0961   1.7194   0.0516
 77G  C20  C  CR16  0  -0.295  -6.2313   2.3262  -0.4884
 77G  C21  C  CR16  0  -0.296  -4.0452   2.5406   0.4641
 77G  C28  C  CR16  0  -0.397  -6.3223   3.7037  -0.6151
 77G  C9   C  C     0   0.632  -2.4724  -2.5621  -0.1124
 77G  C2   C  CR6   0  -0.153  -3.7391  -1.8121   0.0891
 77G  O24  O  OH1   0  -0.626  -7.1634  -2.6351   0.9278
 77G  C12  C  CR6   0   0.114  -5.0118   0.2520   0.1823
 77G  C27  C  CR16  0  -0.396  -4.1155   3.9197   0.3408
 77G  C25  C  CR6   0   0.515  -5.2582   4.4788  -0.1971
 77G  F29  F  F     0  -0.315  -5.3379   5.8137  -0.3166
 77G  N19  N  NH1   0  -0.667  -1.3357  -1.8808  -0.2314
 77G  C30  C  CH2   0  -0.236  -0.0487  -2.5274  -0.4088
 77G  C32  C  CH2   0  -0.482   1.0647  -1.4936  -0.4293
 77G  C33  C  CH2   0  -0.429   2.4324  -2.1457  -0.5795
 77G  C31  C  CH2   0  -0.435   3.5599  -1.1229  -0.6124
 77G  N5   N  NR5   0  -0.497   6.0066  -0.8411  -0.8123
 77G  C1   C  CR56  0  -0.004   7.4877   0.7070  -0.3802
 77G  N22  N  NH2   0  -0.818   9.1405   2.4007   0.0559
 77G  N14  N  N     0  -0.476   7.8353   1.5865   1.7738
 77G  C16  C  CR16  0   0.036   6.8773   0.7628   2.1946
 77G  N11  N  N     0  -0.456   6.1688  -0.1022   1.4916
 77G  H1   H  HCR5  0   0.291   6.4628  -0.9124  -2.8929
 77G  H2   H  HCR6  0   0.249  -2.9543   0.1567  -0.3229
 77G  H3   H  HCR6  0   0.277  -7.0892   0.0116   0.7071
 77G  H4   H  HCR6  0   0.266  -7.0575   1.7194  -0.8366
 77G  H5   H  HCR6  0   0.264  -3.1601   2.1054   0.9098
 77G  H6   H  HCH2  0   0.264   5.0989  -2.4486   0.1278
 77G  H7   H  HCH2  0   0.267   4.9661  -2.4208  -1.6216
 77G  H8   H  HCR6  0   0.282  -7.2046   4.1626  -1.0409
 77G  H9   H  HOH1  0   0.477  -3.9989  -4.1843   0.2542
 77G  H10  H  HOH1  0   0.478  -7.9452  -2.0850   1.0513
 77G  H11  H  HCR6  0   0.282  -3.2973   4.5467   0.6700
 77G  H12  H  HNH1  0   0.418  -1.3388  -0.8798  -0.1328
 77G  H13  H  HCH2  0   0.240   0.1194  -3.2396   0.4031
 77G  H14  H  HCH2  0   0.241  -0.0463  -3.0983  -1.3409
 77G  H15  H  HCH2  0   0.238   0.9005  -0.7908  -1.2520
 77G  H16  H  HCH2  0   0.237   1.0380  -0.9096   0.4963
 77G  H17  H  HCH2  0   0.228   2.5939  -2.8436   0.2482
 77G  H18  H  HCH2  0   0.228   2.4554  -2.7443  -1.4960
 77G  H19  H  HCH2  0   0.238   3.5330  -0.5122   0.2943
 77G  H20  H  HCH2  0   0.235   3.4216  -0.4430  -1.4577
 77G  H21  H  HNH2  0   0.410   9.3992   2.4399  -0.9141
 77G  H22  H  HNH2  0   0.402   9.5800   3.0420   0.6930
 77G  H23  H  HCR6  0   0.249   6.6540   0.8144   3.2552
 77G  C26  C  CH2   0  -0.301   4.9197  -1.7967  -0.7285
 77G  O23  O  OH1   0  -0.627  -4.9115  -3.8784   0.4948
 77G  O18  O  O     0  -0.545  -2.4780  -3.8034  -0.1553

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.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 77G  O23  C7   single    1.331  0.020  1.331
 77G  C30  N19  single    1.451  0.020  1.451
 77G  C30  C32  single    1.519  0.020  1.519
 77G  N19  C9   single    1.331  0.020  1.331
 77G  O24  C13  single    1.346  0.020  1.346
 77G  C7   C13  aromatic  1.408  0.020  1.408
 77G  C7   C2   aromatic  1.401  0.020  1.401
 77G  N14  C16  aromatic  1.332  0.020  1.332
 77G  N14  C10  aromatic  1.338  0.020  1.338
 77G  C16  N11  aromatic  1.321  0.020  1.321
 77G  C9   C2   single    1.486  0.020  1.486
 77G  C9   O18  double    1.242  0.020  1.242
 77G  C13  C15  aromatic  1.378  0.020  1.378
 77G  N22  C10  single    1.334  0.020  1.334
 77G  C10  C1   aromatic  1.407  0.020  1.407
 77G  N11  C4   aromatic  1.333  0.020  1.333
 77G  C31  C33  single    1.523  0.020  1.523
 77G  C31  C26  single    1.522  0.020  1.522
 77G  C2   C8   aromatic  1.400  0.020  1.400
 77G  C4   C1   aromatic  1.388  0.020  1.388
 77G  C4   N5   aromatic  1.362  0.020  1.362
 77G  C1   N3   aromatic  1.370  0.020  1.370
 77G  C33  C32  single    1.523  0.020  1.523
 77G  C15  C12  aromatic  1.402  0.020  1.402
 77G  N5   C26  single    1.450  0.020  1.450
 77G  N5   C6   aromatic  1.364  0.020  1.364
 77G  N3   C6   aromatic  1.302  0.020  1.302
 77G  C8   C12  aromatic  1.382  0.020  1.382
 77G  C12  C17  single    1.476  0.020  1.476
 77G  C21  C17  aromatic  1.396  0.020  1.396
 77G  C21  C27  aromatic  1.386  0.020  1.386
 77G  C17  C20  aromatic  1.396  0.020  1.396
 77G  C27  C25  aromatic  1.381  0.020  1.381
 77G  C20  C28  aromatic  1.386  0.020  1.386
 77G  C25  C28  aromatic  1.381  0.020  1.381
 77G  C25  F29  single    1.343  0.020  1.343
 77G  C6   H1   single    0.930  0.020  1.080
 77G  C8   H2   single    0.930  0.020  1.080
 77G  C15  H3   single    0.930  0.020  1.080
 77G  C20  H4   single    0.930  0.020  1.080
 77G  C21  H5   single    0.930  0.020  1.080
 77G  C26  H6   single    0.970  0.020  1.090
 77G  C26  H7   single    0.970  0.020  1.090
 77G  C28  H8   single    0.930  0.020  1.080
 77G  O23  H9   single    0.850  0.020  0.980
 77G  O24  H10  single    0.850  0.020  0.980
 77G  C27  H11  single    0.930  0.020  1.080
 77G  N19  H12  single    0.860  0.020  1.020
 77G  C30  H13  single    0.970  0.020  1.090
 77G  C30  H14  single    0.970  0.020  1.090
 77G  C32  H15  single    0.970  0.020  1.090
 77G  C32  H16  single    0.970  0.020  1.090
 77G  C33  H17  single    0.970  0.020  1.090
 77G  C33  H18  single    0.970  0.020  1.090
 77G  C31  H19  single    0.970  0.020  1.090
 77G  C31  H20  single    0.970  0.020  1.090
 77G  N22  H21  single    0.860  0.020  1.020
 77G  N22  H22  single    0.860  0.020  1.020
 77G  C16  H23  single    0.930  0.020  1.080

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
 77G  C1   N3   C6   104.00  3.000
 77G  N11  C4   C1   126.42  3.000
 77G  C1   C4   N5   105.30  3.000
 77G  N11  C4   N5   128.28  3.000
 77G  H1   C6   N5   120.95  3.000
 77G  H1   C6   N3   125.25  3.000
 77G  N5   C6   N3   113.80  3.000
 77G  O23  C7   C2   123.80  3.000
 77G  C2   C7   C13  119.03  3.000
 77G  O23  C7   C13  117.17  3.000
 77G  H2   C8   C12  118.23  3.000
 77G  H2   C8   C2   120.30  3.000
 77G  C12  C8   C2   121.42  3.000
 77G  N14  C10  N22  119.32  3.000
 77G  N22  C10  C1   122.72  3.000
 77G  N14  C10  C1   117.96  3.000
 77G  O24  C13  C15  123.80  3.000
 77G  C15  C13  C7   120.11  3.000
 77G  O24  C13  C7   116.08  3.000
 77G  H3   C15  C12  119.71  3.000
 77G  H3   C15  C13  118.93  3.000
 77G  C12  C15  C13  121.35  3.000
 77G  C12  C17  C21  121.05  3.000
 77G  C21  C17  C20  118.09  3.000
 77G  C12  C17  C20  120.86  3.000
 77G  H4   C20  C28  118.52  3.000
 77G  H4   C20  C17  120.09  3.000
 77G  C28  C20  C17  121.37  3.000
 77G  H5   C21  C27  118.55  3.000
 77G  H5   C21  C17  120.05  3.000
 77G  C27  C21  C17  121.38  3.000
 77G  H8   C28  C25  120.62  3.000
 77G  H8   C28  C20  120.73  3.000
 77G  C25  C28  C20  118.65  3.000
 77G  N19  C9   C2   118.81  3.000
 77G  C2   C9   O18  120.35  3.000
 77G  N19  C9   O18  120.83  3.000
 77G  C9   C2   C8   122.76  3.000
 77G  C8   C2   C7   119.64  3.000
 77G  C9   C2   C7   117.60  3.000
 77G  H10  O24  C13  110.17  3.000
 77G  C17  C12  C15  120.34  3.000
 77G  C17  C12  C8   121.24  3.000
 77G  C15  C12  C8   118.42  3.000
 77G  H11  C27  C25  120.63  3.000
 77G  H11  C27  C21  120.73  3.000
 77G  C25  C27  C21  118.63  3.000
 77G  F29  C25  C27  119.09  3.000
 77G  F29  C25  C28  119.03  3.000
 77G  C27  C25  C28  121.88  3.000
 77G  H12  N19  C30  117.27  3.000
 77G  H12  N19  C9   119.88  3.000
 77G  C30  N19  C9   122.71  3.000
 77G  H14  C30  H13  107.03  3.000
 77G  H14  C30  C32  110.01  3.000
 77G  H13  C30  C32  109.91  3.000
 77G  H14  C30  N19  109.81  3.000
 77G  H13  C30  N19  109.63  3.000
 77G  C32  C30  N19  110.39  3.000
 77G  H16  C32  H15  106.81  3.000
 77G  H16  C32  C33  109.50  3.000
 77G  H15  C32  C33  109.61  3.000
 77G  H16  C32  C30  109.49  3.000
 77G  H15  C32  C30  109.70  3.000
 77G  C33  C32  C30  111.60  3.000
 77G  H18  C33  H17  106.34  3.000
 77G  H18  C33  C31  109.49  3.000
 77G  H17  C33  C31  109.59  3.000
 77G  H18  C33  C32  109.60  3.000
 77G  H17  C33  C32  109.33  3.000
 77G  C31  C33  C32  112.31  3.000
 77G  H20  C31  H19  106.90  3.000
 77G  H20  C31  C33  109.92  3.000
 77G  H19  C31  C33  109.82  3.000
 77G  H20  C31  C26  109.22  3.000
 77G  H19  C31  C26  109.41  3.000
 77G  C33  C31  C26  111.46  3.000
 77G  C26  N5   C6   126.97  3.000
 77G  C6   N5   C4   106.10  3.000
 77G  C26  N5   C4   126.85  3.000
 77G  C10  C1   C4   116.29  3.000
 77G  C4   C1   N3   110.81  3.000
 77G  C10  C1   N3   132.90  3.000
 77G  H22  N22  H21  118.33  3.000
 77G  H22  N22  C10  120.37  3.000
 77G  H21  N22  C10  121.14  3.000
 77G  C16  N14  C10  119.13  3.000
 77G  H23  C16  N11  116.16  3.000
 77G  H23  C16  N14  115.31  3.000
 77G  N11  C16  N14  128.52  3.000
 77G  C16  N11  C4   111.67  3.000
 77G  H7   C26  H6   107.09  3.000
 77G  H7   C26  N5   107.34  3.000
 77G  H6   C26  N5   108.43  3.000
 77G  H7   C26  C31  110.72  3.000
 77G  H6   C26  C31  110.57  3.000
 77G  N5   C26  C31  112.48  3.000
 77G  H9   O23  C7   105.88  3.000

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
 77G  CONST_01  N14  C10  C1   N3    180.00   0.0  0
 77G  CONST_02  N11  C4   C1   N3    180.00   0.0  0
 77G  CONST_03  N5   C4   C1   N3      0.00   0.0  0
 77G  CONST_04  C4   N5   C6   N3      0.00   0.0  0
 77G  CONST_05  N14  C16  N11  C4      0.00   0.0  0
 77G  CONST_06  N14  C10  C1   C4      0.00   0.0  0
 77G  CONST_07  C6   N3   C1   C4      0.00   0.0  0
 77G  CONST_08  N11  C4   N5   C6    180.00   0.0  0
 77G  CONST_09  C1   C4   N5   C6      0.00   0.0  0
 77G  CONST_10  C10  C1   N3   C6    180.00   0.0  0
 77G  CONST_11  C12  C15  C13  C7      0.00   0.0  0
 77G  CONST_12  C12  C8   C2   C7      0.00   0.0  0
 77G  CONST_13  C13  C7   C2   C8      0.00   0.0  0
 77G  CONST_14  C13  C15  C12  C8      0.00   0.0  0
 77G  CONST_17  N11  C16  N14  C10     0.00   0.0  0
 77G  CONST_18  N11  C4   C1   C10     0.00   0.0  0
 77G  CONST_19  N5   C4   C1   C10   180.00   0.0  0
 77G  CONST_20  C17  C12  C15  C13   180.00   0.0  0
 77G  CONST_21  C2   C7   C13  C15     0.00   0.0  0
 77G  CONST_22  C2   C8   C12  C15     0.00   0.0  0
 77G  CONST_25  C2   C8   C12  C17   180.00   0.0  0
 77G  CONST_26  C25  C27  C21  C17     0.00   0.0  0
 77G  CONST_27  C25  C28  C20  C17     0.00   0.0  0
 77G  CONST_28  C27  C21  C17  C20     0.00   0.0  0
 77G  CONST_29  C27  C25  C28  C20     0.00   0.0  0
 77G  CONST_30  C28  C20  C17  C21     0.00   0.0  0
 77G  CONST_31  C28  C25  C27  C21     0.00   0.0  0
 77G  CONST_32  C12  C17  C20  C28   180.00   0.0  0
 77G  CONST_33  C27  C21  C17  C12   180.00   0.0  0
 77G  CONST_34  C16  N11  C4   N5    180.00   0.0  0
 77G  CONST_35  C1   N3   C6   N5      0.00   0.0  0
 77G  CONST_36  C16  N14  C10  C1      0.00   0.0  0
 77G  CONST_37  C16  N11  C4   C1      0.00   0.0  0
 77G  CONST_38  N22  C10  C1   N3      0.00   0.0  0
 77G  CONST_39  C26  N5   C6   N3    180.00   0.0  0
 77G  CONST_40  N22  C10  C1   C4    180.00   0.0  0
 77G  CONST_41  O23  C7   C2   C8    180.00   0.0  0
 77G  CONST_42  C9   C2   C7   C13   180.00   0.0  0
 77G  CONST_43  O23  C7   C13  C15   180.00   0.0  0
 77G  CONST_44  F29  C25  C28  C20   180.00   0.0  0
 77G  CONST_45  F29  C25  C27  C21   180.00   0.0  0
 77G  CONST_46  N11  C4   N5   C26     0.00   0.0  0
 77G  CONST_47  C1   C4   N5   C26   180.00   0.0  0
 77G  CONST_48  C12  C8   C2   C9    180.00   0.0  0
 77G  CONST_49  O24  C13  C7   C2    180.00   0.0  0
 77G  CONST_50  C12  C15  C13  O24   180.00   0.0  0
 77G  CONST_51  C16  N14  C10  N22   180.00   0.0  0
 77G  CONST_52  H23  C16  N11  C4    180.00   0.0  0
 77G  CONST_53  H1   C6   N5   C4    180.00   0.0  0
 77G  CONST_54  H3   C15  C13  C7    180.00   0.0  0
 77G  CONST_55  H2   C8   C2   C7    180.00   0.0  0
 77G  CONST_56  H11  C27  C21  C17   180.00   0.0  0
 77G  CONST_57  H8   C28  C20  C17   180.00   0.0  0
 77G  CONST_58  H5   C21  C17  C20   180.00   0.0  0
 77G  CONST_59  H4   C20  C17  C21   180.00   0.0  0
 77G  CONST_60  H21  N22  C10  C1      0.00   0.0  0
 77G  CONST_61  H22  N22  C10  C1    180.00   0.0  0
 77G  CONST_62  C30  N19  C9   C2    180.00   0.0  0
 77G  CONST_63  H12  N19  C9   C2      0.00   0.0  0
 77G  CONST_64  C30  N19  C9   O18     0.00   0.0  0
 77G  Var_01    C31  C26  N5   C4     74.48  30.0  2
 77G  Var_02    N19  C9   C2   C7   -171.45  30.0  2
 77G  Var_03    N5   C26  C31  C33   177.83  30.0  3
 77G  Var_04    C32  C33  C31  C26   178.60  30.0  3
 77G  Var_05    C32  C30  N19  C9   -176.61  30.0  2
 77G  Var_06    C33  C32  C30  N19   178.58  30.0  3
 77G  Var_07    C31  C33  C32  C30   179.57  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 77G  plan-1  C7   0.020
 77G  plan-1  C8   0.020
 77G  plan-1  C13  0.020
 77G  plan-1  C15  0.020
 77G  plan-1  C17  0.020
 77G  plan-1  C9   0.020
 77G  plan-1  C2   0.020
 77G  plan-1  O24  0.020
 77G  plan-1  C12  0.020
 77G  plan-1  H2   0.020
 77G  plan-1  H3   0.020
 77G  plan-1  O23  0.020
 77G  plan-2  C17  0.020
 77G  plan-2  C20  0.020
 77G  plan-2  C21  0.020
 77G  plan-2  C28  0.020
 77G  plan-2  C12  0.020
 77G  plan-2  C27  0.020
 77G  plan-2  C25  0.020
 77G  plan-2  F29  0.020
 77G  plan-2  H4   0.020
 77G  plan-2  H5   0.020
 77G  plan-2  H8   0.020
 77G  plan-2  H11  0.020
 77G  plan-3  N3   0.020
 77G  plan-3  C4   0.020
 77G  plan-3  C6   0.020
 77G  plan-3  C10  0.020
 77G  plan-3  N5   0.020
 77G  plan-3  C1   0.020
 77G  plan-3  N22  0.020
 77G  plan-3  N14  0.020
 77G  plan-3  C16  0.020
 77G  plan-3  N11  0.020
 77G  plan-3  H1   0.020
 77G  plan-3  H23  0.020
 77G  plan-3  C26  0.020
 77G  plan-4  C9   0.020
 77G  plan-4  C2   0.020
 77G  plan-4  N19  0.020
 77G  plan-4  C30  0.020
 77G  plan-4  H12  0.020
 77G  plan-4  O18  0.020
 77G  plan-5  C10  0.020
 77G  plan-5  N22  0.020
 77G  plan-5  H21  0.020
 77G  plan-5  H22  0.020

