# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:28:53 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4
#
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
 77S  77S  N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide  ligand  53  32  .  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_77S
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
 77S  C4   C  CR16  0  -0.366  -2.9112  -0.4553  -0.1363
 77S  C5   C  CR6   0  -0.142  -2.5378  -1.7691  -0.4160
 77S  C6   C  CR6   0   0.271  -3.4893  -2.7824  -0.4063
 77S  C7   C  CR6   0   0.075  -4.6254   1.2668   0.4330
 77S  C8   C  CR16  0  -0.294  -3.7853   2.1195   1.1514
 77S  C10  C  CR6   0   0.515  -5.3741   3.8831   0.9756
 77S  C20  C  CR16  0  -0.241   7.1053   2.0476   2.2884
 77S  C21  C  CR16  0  -0.321   6.8548   0.7731   1.7931
 77S  C22  C  CR6   0   0.135   6.8945   0.5219   0.4262
 77S  C24  C  CR16  0  -0.241   7.4378   2.8465   0.0496
 77S  C26  C  CR5   0   0.312   5.3105  -0.9053  -0.8461
 77S  C16  C  C     0   0.521  -1.1208  -2.0783  -0.7836
 77S  C3   C  CR6   0   0.106  -4.2299  -0.1262   0.1491
 77S  C12  C  CR16  0  -0.294  -5.8514   1.7687  -0.0069
 77S  C11  C  CR16  0  -0.397  -6.2351   3.0739   0.2606
 77S  F13  F  F     0  -0.315  -5.7378   5.1476   1.2431
 77S  C9   C  CR16  0  -0.396  -4.1501   3.4285   1.4259
 77S  C2   C  CR16  0  -0.441  -5.1796  -1.1506   0.1612
 77S  O15  O  OH1   0  -0.612  -3.1190  -4.0504  -0.6493
 77S  C1   C  CR6   0   0.297  -4.8204  -2.4575  -0.1076
 77S  O14  O  OH1   0  -0.644  -5.6844  -3.4945  -0.0924
 77S  N17  N  NH1   0  -0.626  -0.2071  -1.6084   0.0816
 77S  C32  C  CH2   0  -0.284   1.2149  -1.7442  -0.1230
 77S  C31  C  CH2   0  -0.553   1.7683  -0.7102  -1.1086
 77S  C29  C  CR5   0   0.481   3.2461  -0.8199  -1.2213
 77S  N28  N  NR15  0  -0.470   3.9038  -1.0693  -2.3553
 77S  N27  N  N     0  -0.270   5.2216  -1.1248  -2.1378
 77S  N30  N  N     0  -0.470   4.1174  -0.7106  -0.2393
 77S  C23  C  CR16  0  -0.286   7.1875   1.5733  -0.4403
 77S  C19  C  CR16  0  -0.271   7.3969   3.0883   1.4181
 77S  H1   H  HCR6  0   0.265  -2.1622   0.3249  -0.1899
 77S  H2   H  HCR6  0   0.264  -2.8366   1.7574   1.5264
 77S  H4   H  HCR6  0   0.250   6.6321  -0.0350   2.4798
 77S  H5   H  HCR6  0   0.254   7.6669   3.6518  -0.6368
 77S  H6   H  HCR6  0   0.266  -6.5168   1.1412  -0.5859
 77S  H7   H  HCR6  0   0.282  -7.1845   3.4548  -0.0917
 77S  H8   H  HCR6  0   0.282  -3.4960   4.0779   1.9925
 77S  H9   H  HCR6  0   0.278  -6.2133  -0.9325   0.4064
 77S  H10  H  HOH1  0   0.478  -3.8718  -4.6460  -0.5486
 77S  H11  H  HOH1  0   0.485  -6.5713  -3.2047   0.1486
 77S  H12  H  HNH1  0   0.411  -0.5210  -1.1470   0.9194
 77S  H13  H  HCH2  0   0.267   1.6974  -1.6229   0.8450
 77S  H14  H  HCH2  0   0.257   1.4414  -2.7514  -0.4756
 77S  H15  H  HCH2  0   0.273   1.3116  -0.8467  -2.0895
 77S  H16  H  HCH2  0   0.274   1.5090   0.2935  -0.7649
 77S  H17  H  HNR5  0   0.426   3.5284  -1.2049  -3.2818
 77S  H20  H  HCR6  0   0.248   7.2199   1.3932  -1.5090
 77S  H21  H  HCR6  0   0.254   7.5949   4.0809   1.8014
 77S  C25  C  CH2   0  -0.609   6.6125  -0.8550  -0.1213
 77S  O18  O  O     0  -0.480  -0.8291  -2.6962  -1.7960
 77S  H3   H  HCR6  0   0.254   7.0727   2.2249   3.3559
 77S  H18  H  HCH2  0   0.274   7.4050  -1.1577  -0.8078
 77S  H19  H  HCH2  0   0.272   6.5992  -1.5803   0.6948

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
 77S  C19  C24  aromatic  1.390  0.020  1.390
 77S  C19  C20  aromatic  1.388  0.020  1.388
 77S  C24  C23  aromatic  1.387  0.020  1.387
 77S  C20  C21  aromatic  1.390  0.020  1.390
 77S  C23  C22  aromatic  1.394  0.020  1.394
 77S  C21  C22  aromatic  1.390  0.020  1.390
 77S  C22  C25  single    1.508  0.020  1.508
 77S  O15  C6   single    1.343  0.020  1.343
 77S  O14  C1   single    1.350  0.020  1.350
 77S  C32  N17  single    1.443  0.020  1.443
 77S  C32  C31  single    1.532  0.020  1.532
 77S  N17  C16  single    1.343  0.020  1.343
 77S  C6   C1   aromatic  1.402  0.020  1.402
 77S  C6   C5   aromatic  1.390  0.020  1.390
 77S  C1   C2   aromatic  1.382  0.020  1.382
 77S  C16  C5   single    1.496  0.020  1.496
 77S  C16  O18  double    1.221  0.020  1.221
 77S  C25  C26  single    1.491  0.020  1.491
 77S  C5   C4   aromatic  1.394  0.020  1.394
 77S  C26  N27  aromatic  1.313  0.020  1.313
 77S  C26  N30  aromatic  1.353  0.020  1.353
 77S  N27  N28  aromatic  1.337  0.020  1.337
 77S  N30  C29  aromatic  1.317  0.020  1.317
 77S  N28  C29  aromatic  1.335  0.020  1.335
 77S  C29  C31  single    1.486  0.020  1.486
 77S  C2   C3   aromatic  1.397  0.020  1.397
 77S  C4   C3   aromatic  1.389  0.020  1.389
 77S  C3   C7   single    1.476  0.020  1.476
 77S  C8   C7   aromatic  1.396  0.020  1.396
 77S  C8   C9   aromatic  1.386  0.020  1.386
 77S  C7   C12  aromatic  1.396  0.020  1.396
 77S  C9   C10  aromatic  1.381  0.020  1.381
 77S  C12  C11  aromatic  1.386  0.020  1.386
 77S  C10  C11  aromatic  1.381  0.020  1.381
 77S  C10  F13  single    1.343  0.020  1.343
 77S  C4   H1   single    0.930  0.020  1.080
 77S  C8   H2   single    0.930  0.020  1.080
 77S  C20  H3   single    0.930  0.020  1.080
 77S  C21  H4   single    0.930  0.020  1.080
 77S  C24  H5   single    0.930  0.020  1.080
 77S  C12  H6   single    0.930  0.020  1.080
 77S  C11  H7   single    0.930  0.020  1.080
 77S  C9   H8   single    0.930  0.020  1.080
 77S  C2   H9   single    0.930  0.020  1.080
 77S  O15  H10  single    0.850  0.020  0.980
 77S  O14  H11  single    0.850  0.020  0.980
 77S  N17  H12  single    0.860  0.020  1.020
 77S  C32  H13  single    0.970  0.020  1.090
 77S  C32  H14  single    0.970  0.020  1.090
 77S  C31  H15  single    0.970  0.020  1.090
 77S  C31  H16  single    0.970  0.020  1.090
 77S  N28  H17  single    0.860  0.020  1.020
 77S  C25  H18  single    0.970  0.020  1.090
 77S  C25  H19  single    0.970  0.020  1.090
 77S  C23  H20  single    0.930  0.020  1.080
 77S  C19  H21  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
 77S  H1   C4   C3   119.75  3.000
 77S  H1   C4   C5   118.93  3.000
 77S  C3   C4   C5   121.26  3.000
 77S  C16  C5   C6   119.96  3.000
 77S  C16  C5   C4   119.85  3.000
 77S  C6   C5   C4   120.14  3.000
 77S  C1   C6   O15  121.26  3.000
 77S  C1   C6   C5   118.84  3.000
 77S  O15  C6   C5   119.88  3.000
 77S  C12  C7   C3   120.94  3.000
 77S  C12  C7   C8   118.11  3.000
 77S  C3   C7   C8   120.95  3.000
 77S  H2   C8   C9   118.55  3.000
 77S  H2   C8   C7   120.09  3.000
 77S  C9   C8   C7   121.35  3.000
 77S  C9   C10  F13  119.02  3.000
 77S  F13  C10  C11  119.09  3.000
 77S  C9   C10  C11  121.89  3.000
 77S  H3   C20  C19  120.13  3.000
 77S  H3   C20  C21  119.74  3.000
 77S  C19  C20  C21  120.13  3.000
 77S  H4   C21  C22  119.62  3.000
 77S  H4   C21  C20  119.66  3.000
 77S  C22  C21  C20  120.72  3.000
 77S  C23  C22  C25  120.15  3.000
 77S  C25  C22  C21  121.09  3.000
 77S  C23  C22  C21  118.75  3.000
 77S  H5   C24  C19  120.06  3.000
 77S  H5   C24  C23  119.81  3.000
 77S  C19  C24  C23  120.13  3.000
 77S  C25  C26  N30  123.19  3.000
 77S  N30  C26  N27  113.93  3.000
 77S  C25  C26  N27  122.88  3.000
 77S  N17  C16  O18  123.25  3.000
 77S  O18  C16  C5   122.30  3.000
 77S  N17  C16  C5   114.44  3.000
 77S  C2   C3   C7   120.56  3.000
 77S  C7   C3   C4   121.18  3.000
 77S  C2   C3   C4   118.26  3.000
 77S  H6   C12  C11  118.61  3.000
 77S  H6   C12  C7   120.00  3.000
 77S  C11  C12  C7   121.38  3.000
 77S  H7   C11  C12  120.76  3.000
 77S  H7   C11  C10  120.62  3.000
 77S  C12  C11  C10  118.62  3.000
 77S  H8   C9   C10  120.59  3.000
 77S  H8   C9   C8   120.76  3.000
 77S  C10  C9   C8   118.65  3.000
 77S  H9   C2   C1   118.81  3.000
 77S  H9   C2   C3   120.16  3.000
 77S  C1   C2   C3   121.01  3.000
 77S  H10  O15  C6   110.40  3.000
 77S  O14  C1   C2   123.92  3.000
 77S  C2   C1   C6   120.48  3.000
 77S  O14  C1   C6   115.59  3.000
 77S  H11  O14  C1   111.15  3.000
 77S  H12  N17  C32  117.94  3.000
 77S  H12  N17  C16  118.96  3.000
 77S  C32  N17  C16  123.10  3.000
 77S  H14  C32  H13  107.35  3.000
 77S  H14  C32  C31  109.89  3.000
 77S  H13  C32  C31  109.68  3.000
 77S  H14  C32  N17  109.71  3.000
 77S  H13  C32  N17  107.48  3.000
 77S  C31  C32  N17  112.56  3.000
 77S  H16  C31  H15  107.38  3.000
 77S  H16  C31  C29  109.13  3.000
 77S  H15  C31  C29  109.82  3.000
 77S  H16  C31  C32  109.39  3.000
 77S  H15  C31  C32  110.05  3.000
 77S  C29  C31  C32  110.99  3.000
 77S  N30  C29  N28  108.84  3.000
 77S  N28  C29  C31  124.63  3.000
 77S  N30  C29  C31  126.52  3.000
 77S  H17  N28  N27  120.71  3.000
 77S  H17  N28  C29  128.47  3.000
 77S  N27  N28  C29  110.81  3.000
 77S  N28  N27  C26  102.70  3.000
 77S  C29  N30  C26  103.71  3.000
 77S  H20  C23  C24  119.68  3.000
 77S  H20  C23  C22  119.59  3.000
 77S  C24  C23  C22  120.72  3.000
 77S  H21  C19  C24  120.18  3.000
 77S  H21  C19  C20  120.27  3.000
 77S  C24  C19  C20  119.55  3.000
 77S  H19  C25  H18  107.14  3.000
 77S  H19  C25  C26  109.28  3.000
 77S  H18  C25  C26  108.60  3.000
 77S  H19  C25  C22  109.72  3.000
 77S  H18  C25  C22  110.23  3.000
 77S  C26  C25  C22  111.74  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
 77S  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 77S  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 77S  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 77S  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 77S  CONST_07  C7   C3   C4   C5   180.00   0.0  0
 77S  CONST_08  C3   C2   C1   C6     0.00   0.0  0
 77S  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 77S  CONST_10  C1   C2   C3   C7   180.00   0.0  0
 77S  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 77S  CONST_12  C10  C11  C12  C7     0.00   0.0  0
 77S  CONST_14  C11  C12  C7   C8     0.00   0.0  0
 77S  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 77S  CONST_16  C23  C24  C19  C20    0.00   0.0  0
 77S  CONST_17  C23  C22  C21  C20    0.00   0.0  0
 77S  CONST_18  C24  C19  C20  C21    0.00   0.0  0
 77S  CONST_19  C24  C23  C22  C21    0.00   0.0  0
 77S  CONST_20  C19  C24  C23  C22    0.00   0.0  0
 77S  CONST_21  C19  C20  C21  C22    0.00   0.0  0
 77S  CONST_22  C29  N28  N27  C26    0.00   0.0  0
 77S  CONST_23  N28  C29  N30  C26    0.00   0.0  0
 77S  CONST_24  C9   C8   C7   C3   180.00   0.0  0
 77S  CONST_25  C11  C12  C7   C3   180.00   0.0  0
 77S  CONST_27  C9   C8   C7   C12    0.00   0.0  0
 77S  CONST_28  C9   C10  C11  C12    0.00   0.0  0
 77S  CONST_29  N27  C26  N30  C29    0.00   0.0  0
 77S  CONST_30  N30  C26  N27  N28    0.00   0.0  0
 77S  CONST_31  N30  C29  N28  N27    0.00   0.0  0
 77S  CONST_32  O15  C6   C5   C4   180.00   0.0  0
 77S  CONST_33  O14  C1   C6   C5   180.00   0.0  0
 77S  CONST_34  F13  C10  C9   C8   180.00   0.0  0
 77S  CONST_35  C25  C22  C21  C20  180.00   0.0  0
 77S  CONST_36  C25  C22  C23  C24  180.00   0.0  0
 77S  CONST_37  C31  C29  N30  C26  180.00   0.0  0
 77S  CONST_38  C1   C6   C5   C16  180.00   0.0  0
 77S  CONST_39  C3   C4   C5   C16  180.00   0.0  0
 77S  CONST_40  O14  C1   C2   C3   180.00   0.0  0
 77S  CONST_41  F13  C10  C11  C12  180.00   0.0  0
 77S  CONST_42  O15  C6   C1   C2   180.00   0.0  0
 77S  CONST_43  N27  N28  C29  C31  180.00   0.0  0
 77S  CONST_44  C25  C26  N30  C29  180.00   0.0  0
 77S  CONST_45  C25  C26  N27  N28  180.00   0.0  0
 77S  CONST_46  H9   C2   C3   C4   180.00   0.0  0
 77S  CONST_47  H1   C4   C5   C6   180.00   0.0  0
 77S  CONST_48  H8   C9   C8   C7   180.00   0.0  0
 77S  CONST_49  H7   C11  C12  C7   180.00   0.0  0
 77S  CONST_50  H6   C12  C7   C8   180.00   0.0  0
 77S  CONST_51  H2   C8   C9   C10  180.00   0.0  0
 77S  CONST_52  H5   C24  C19  C20  180.00   0.0  0
 77S  CONST_53  H21  C19  C20  C21  180.00   0.0  0
 77S  CONST_54  H20  C23  C22  C21  180.00   0.0  0
 77S  CONST_55  H3   C20  C21  C22  180.00   0.0  0
 77S  CONST_56  H17  N28  N27  C26  180.00   0.0  0
 77S  CONST_57  H4   C21  C22  C23  180.00   0.0  0
 77S  CONST_58  C32  N17  C16  C5   180.00   0.0  0
 77S  CONST_59  H12  N17  C16  C5     0.00   0.0  0
 77S  CONST_60  C32  N17  C16  O18    0.00   0.0  0
 77S  Var_01    C26  C25  C22  C21  109.67  30.0  2
 77S  Var_02    N27  C26  C25  C22  114.31  30.0  2
 77S  Var_03    N17  C16  C5   C4    52.32  30.0  2
 77S  Var_04    N30  C29  C31  C32  -57.98  30.0  1
 77S  Var_05    C29  C31  C32  N17  176.05  30.0  3
 77S  Var_06    C31  C32  N17  C16   79.42  30.0  2

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
 77S  plan-1  C26  0.020
 77S  plan-1  C31  0.020
 77S  plan-1  C29  0.020
 77S  plan-1  N28  0.020
 77S  plan-1  N27  0.020
 77S  plan-1  N30  0.020
 77S  plan-1  H17  0.020
 77S  plan-1  C25  0.020
 77S  plan-2  C4   0.020
 77S  plan-2  C5   0.020
 77S  plan-2  C6   0.020
 77S  plan-2  C7   0.020
 77S  plan-2  C16  0.020
 77S  plan-2  C3   0.020
 77S  plan-2  C2   0.020
 77S  plan-2  O15  0.020
 77S  plan-2  C1   0.020
 77S  plan-2  O14  0.020
 77S  plan-2  H1   0.020
 77S  plan-2  H9   0.020
 77S  plan-3  C7   0.020
 77S  plan-3  C8   0.020
 77S  plan-3  C10  0.020
 77S  plan-3  C3   0.020
 77S  plan-3  C12  0.020
 77S  plan-3  C11  0.020
 77S  plan-3  F13  0.020
 77S  plan-3  C9   0.020
 77S  plan-3  H2   0.020
 77S  plan-3  H6   0.020
 77S  plan-3  H7   0.020
 77S  plan-3  H8   0.020
 77S  plan-4  C20  0.020
 77S  plan-4  C21  0.020
 77S  plan-4  C22  0.020
 77S  plan-4  C24  0.020
 77S  plan-4  C23  0.020
 77S  plan-4  C19  0.020
 77S  plan-4  H4   0.020
 77S  plan-4  H5   0.020
 77S  plan-4  H20  0.020
 77S  plan-4  H21  0.020
 77S  plan-4  C25  0.020
 77S  plan-4  H3   0.020
 77S  plan-5  C5   0.020
 77S  plan-5  C16  0.020
 77S  plan-5  N17  0.020
 77S  plan-5  C32  0.020
 77S  plan-5  H12  0.020
 77S  plan-5  O18  0.020

