# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:09:16 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)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
 766  766  4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide  ligand  52  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_766
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
 766  N1   N  NH1   0  -0.633    0.7384  -1.5121   0.2055
 766  C4   C  CH2   0  -0.423   -2.8964  -0.4235   0.1694
 766  C5   C  CH2   0  -0.503   -3.6085   0.8715   0.5639
 766  C6   C  CR5   0  -0.138   -5.0870   0.8058   0.3816
 766  C8   C  CR15  0  -0.253   -6.0493   0.8057   1.3316
 766  C10  C  CR56  0  -0.114   -7.3677   0.6326  -0.6122
 766  C17  C  CR16  0  -0.440    5.7236  -1.2551   0.3103
 766  C20  C  CR6   0   0.106    4.8120  -0.2423   0.0020
 766  C21  C  CR6   0   0.076    5.2561   1.1611  -0.1026
 766  C22  C  C     0   0.522    1.6418  -2.2656  -0.4401
 766  C24  C  CR6   0   0.295    5.3192  -2.5731   0.3972
 766  C26  C  CR16  0  -0.396    4.8480   3.5284   0.2350
 766  C28  C  CR16  0  -0.397    6.9307   2.7950  -0.7434
 766  C2   C  CH2   0  -0.242   -0.6897  -1.6221  -0.0037
 766  C3   C  CH2   0  -0.468   -1.3925  -0.3320   0.3872
 766  S7   S  S2    0   0.224   -5.7562   0.6809  -1.2298
 766  C9   C  CR56  0   0.097   -7.3715   0.7081   0.7890
 766  C11  C  CR16  0  -0.351   -8.5653   0.5382  -1.3111
 766  C12  C  CR16  0  -0.084   -9.7243   0.5224  -0.5597
 766  N13  N  N     0  -0.411   -9.7539   0.5908   0.7773
 766  C14  C  CR16  0  -0.108   -8.6122   0.6809   1.4314
 766  O15  O  OH1   0  -0.645    6.1417  -3.5970   0.7099
 766  O16  O  OH1   0  -0.613    3.5703  -4.1986   0.2675
 766  C18  C  CR6   0  -0.146    3.0654  -1.9206  -0.1317
 766  C19  C  CR16  0  -0.363    3.4851  -0.5931  -0.2084
 766  C23  C  CR6   0   0.270    3.9800  -2.9235   0.1682
 766  C25  C  CR16  0  -0.294    4.4405   2.2070   0.3333
 766  C27  C  CR6   0   0.515    6.0915   3.7992  -0.3019
 766  C29  C  CR16  0  -0.294    6.5038   1.4799  -0.6416
 766  F30  F  F     0  -0.315    6.4977   5.0758  -0.3939
 766  O31  O  O     0  -0.485    1.3409  -3.1385  -1.2411
 766  H1   H  HNH1  0   0.404    1.0593  -0.9067   0.9448
 766  H2   H  HCH2  0   0.238   -3.3086  -1.2536   0.7500
 766  H3   H  HCH2  0   0.231   -3.0968  -0.6512  -0.8818
 766  H4   H  HCH2  0   0.260   -3.4077   1.0974   1.6137
 766  H5   H  HCH2  0   0.259   -3.1981   1.7023  -0.0179
 766  H6   H  HCR5  0   0.268   -5.8359   0.8760   2.3895
 766  H7   H  HCR6  0   0.277    6.7612  -1.0105   0.5099
 766  H8   H  HCR6  0   0.281    4.2111   4.3317   0.5817
 766  H9   H  HCR6  0   0.282    7.8971   3.0331  -1.1679
 766  H10  H  HCH2  0   0.241   -0.8710  -1.8410  -1.0569
 766  H11  H  HCH2  0   0.233   -1.1009  -2.4594   0.5701
 766  H12  H  HCH2  0   0.236   -0.9833   0.4968  -0.1982
 766  H13  H  HCH2  0   0.234   -1.1909  -0.1040   1.4389
 766  H14  H  HCR6  0   0.281   -8.6036   0.4808  -2.3901
 766  H15  H  HCR6  0   0.266  -10.6844   0.4507  -1.0575
 766  H16  H  HCR6  0   0.266   -8.6655   0.7352   2.5143
 766  H17  H  HOH1  0   0.486    7.0350  -3.2853   0.8936
 766  H18  H  HOH1  0   0.478    4.3047  -4.7656   0.5333
 766  H19  H  HCR6  0   0.263    2.7647   0.1675  -0.4823
 766  H20  H  HCR6  0   0.264    3.4779   1.9920   0.7791
 766  H21  H  HCR6  0   0.265    7.1526   0.6938  -1.0067

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
 766  F30  C27  single    1.343  0.020  1.343
 766  C26  C27  aromatic  1.381  0.020  1.381
 766  C26  C25  aromatic  1.386  0.020  1.386
 766  C27  C28  aromatic  1.381  0.020  1.381
 766  C25  C21  aromatic  1.396  0.020  1.396
 766  C28  C29  aromatic  1.386  0.020  1.386
 766  C21  C29  aromatic  1.396  0.020  1.396
 766  C21  C20  single    1.476  0.020  1.476
 766  C20  C19  aromatic  1.388  0.020  1.388
 766  C20  C17  aromatic  1.397  0.020  1.397
 766  C19  C18  aromatic  1.394  0.020  1.394
 766  C17  C24  aromatic  1.381  0.020  1.381
 766  C3   C4   single    1.522  0.020  1.522
 766  C3   C2   single    1.520  0.020  1.520
 766  O31  C22  double    1.222  0.020  1.222
 766  C18  C22  single    1.497  0.020  1.497
 766  C18  C23  aromatic  1.390  0.020  1.390
 766  C5   C4   single    1.530  0.020  1.530
 766  C5   C6   single    1.491  0.020  1.491
 766  C24  C23  aromatic  1.403  0.020  1.403
 766  C24  O15  single    1.350  0.020  1.350
 766  C22  N1   single    1.342  0.020  1.342
 766  C23  O16  single    1.343  0.020  1.343
 766  N1   C2   single    1.448  0.020  1.448
 766  C6   S7   aromatic  1.749  0.020  1.749
 766  C6   C8   aromatic  1.352  0.020  1.352
 766  S7   C10  aromatic  1.727  0.020  1.727
 766  C8   C9   aromatic  1.432  0.020  1.432
 766  C10  C9   aromatic  1.403  0.020  1.403
 766  C10  C11  aromatic  1.390  0.020  1.390
 766  C9   C14  aromatic  1.397  0.020  1.397
 766  C11  C12  aromatic  1.381  0.020  1.381
 766  C14  N13  aromatic  1.319  0.020  1.319
 766  C12  N13  aromatic  1.339  0.020  1.339
 766  N1   H1   single    0.860  0.020  1.020
 766  C4   H2   single    0.970  0.020  1.090
 766  C4   H3   single    0.970  0.020  1.090
 766  C5   H4   single    0.970  0.020  1.090
 766  C5   H5   single    0.970  0.020  1.090
 766  C8   H6   single    0.930  0.020  1.080
 766  C17  H7   single    0.930  0.020  1.080
 766  C26  H8   single    0.930  0.020  1.080
 766  C28  H9   single    0.930  0.020  1.080
 766  C2   H10  single    0.970  0.020  1.090
 766  C2   H11  single    0.970  0.020  1.090
 766  C3   H12  single    0.970  0.020  1.090
 766  C3   H13  single    0.970  0.020  1.090
 766  C11  H14  single    0.930  0.020  1.080
 766  C12  H15  single    0.930  0.020  1.080
 766  C14  H16  single    0.930  0.020  1.080
 766  O15  H17  single    0.850  0.020  0.980
 766  O16  H18  single    0.850  0.020  0.980
 766  C19  H19  single    0.930  0.020  1.080
 766  C25  H20  single    0.930  0.020  1.080
 766  C29  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
 766  H1   N1   C2   117.76  3.000
 766  H1   N1   C22  118.41  3.000
 766  C2   N1   C22  123.50  3.000
 766  H3   C4   H2   106.45  3.000
 766  H3   C4   C3   109.32  3.000
 766  H2   C4   C3   109.99  3.000
 766  H3   C4   C5   109.80  3.000
 766  H2   C4   C5   109.28  3.000
 766  C3   C4   C5   111.85  3.000
 766  H5   C5   H4   106.56  3.000
 766  H5   C5   C6   109.89  3.000
 766  H4   C5   C6   107.99  3.000
 766  H5   C5   C4   109.33  3.000
 766  H4   C5   C4   109.72  3.000
 766  C6   C5   C4   113.12  3.000
 766  S7   C6   C8   112.02  3.000
 766  C8   C6   C5   128.29  3.000
 766  S7   C6   C5   119.68  3.000
 766  H6   C8   C9   123.85  3.000
 766  H6   C8   C6   123.15  3.000
 766  C9   C8   C6   113.00  3.000
 766  C11  C10  C9   120.23  3.000
 766  C11  C10  S7   128.78  3.000
 766  C9   C10  S7   110.99  3.000
 766  H7   C17  C24  118.93  3.000
 766  H7   C17  C20  120.09  3.000
 766  C24  C17  C20  120.97  3.000
 766  C19  C20  C21  121.14  3.000
 766  C19  C20  C17  118.28  3.000
 766  C21  C20  C17  120.58  3.000
 766  C29  C21  C25  118.13  3.000
 766  C29  C21  C20  120.90  3.000
 766  C25  C21  C20  120.97  3.000
 766  O31  C22  C18  122.26  3.000
 766  C18  C22  N1   114.31  3.000
 766  O31  C22  N1   123.40  3.000
 766  C23  C24  O15  115.46  3.000
 766  O15  C24  C17  124.04  3.000
 766  C23  C24  C17  120.50  3.000
 766  H8   C26  C27  120.59  3.000
 766  H8   C26  C25  120.79  3.000
 766  C27  C26  C25  118.62  3.000
 766  H9   C28  C29  120.84  3.000
 766  H9   C28  C27  120.54  3.000
 766  C29  C28  C27  118.63  3.000
 766  H11  C2   H10  106.86  3.000
 766  H11  C2   C3   109.91  3.000
 766  H10  C2   C3   109.98  3.000
 766  H11  C2   N1   110.66  3.000
 766  H10  C2   N1   108.59  3.000
 766  C3   C2   N1   110.76  3.000
 766  H13  C3   H12  106.70  3.000
 766  H13  C3   C2   109.79  3.000
 766  H12  C3   C2   109.41  3.000
 766  H13  C3   C4   109.38  3.000
 766  H12  C3   C4   109.78  3.000
 766  C2   C3   C4   111.65  3.000
 766  C10  S7   C6    91.69  3.000
 766  C14  C9   C10  117.41  3.000
 766  C14  C9   C8   130.30  3.000
 766  C10  C9   C8   112.29  3.000
 766  H14  C11  C12  120.83  3.000
 766  H14  C11  C10  122.41  3.000
 766  C12  C11  C10  116.76  3.000
 766  H15  C12  N13  116.25  3.000
 766  H15  C12  C11  119.62  3.000
 766  N13  C12  C11  124.13  3.000
 766  C14  N13  C12  118.65  3.000
 766  H16  C14  N13  117.10  3.000
 766  H16  C14  C9   120.08  3.000
 766  N13  C14  C9   122.82  3.000
 766  H17  O15  C24  111.32  3.000
 766  H18  O16  C23  110.24  3.000
 766  C23  C18  C19  120.04  3.000
 766  C23  C18  C22  120.26  3.000
 766  C19  C18  C22  119.63  3.000
 766  H19  C19  C18  118.83  3.000
 766  H19  C19  C20  119.78  3.000
 766  C18  C19  C20  121.33  3.000
 766  C18  C23  O16  120.01  3.000
 766  O16  C23  C24  121.08  3.000
 766  C18  C23  C24  118.88  3.000
 766  H20  C25  C26  118.67  3.000
 766  H20  C25  C21  119.96  3.000
 766  C26  C25  C21  121.35  3.000
 766  F30  C27  C28  119.04  3.000
 766  C28  C27  C26  121.92  3.000
 766  F30  C27  C26  119.03  3.000
 766  H21  C29  C28  118.65  3.000
 766  H21  C29  C21  120.00  3.000
 766  C28  C29  C21  121.34  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
 766  CONST_01  C9   C10  S7   C6      0.00   0.0  0
 766  CONST_02  C11  C10  S7   C6    180.00   0.0  0
 766  CONST_03  C10  C9   C8   C6      0.00   0.0  0
 766  CONST_04  C14  C9   C8   C6    180.00   0.0  0
 766  CONST_05  C10  S7   C6   C8      0.00   0.0  0
 766  CONST_06  S7   C10  C9   C8      0.00   0.0  0
 766  CONST_07  C11  C10  C9   C8    180.00   0.0  0
 766  CONST_08  N13  C14  C9   C8    180.00   0.0  0
 766  CONST_09  N13  C14  C9   C10     0.00   0.0  0
 766  CONST_10  N13  C12  C11  C10     0.00   0.0  0
 766  CONST_13  C18  C19  C20  C17     0.00   0.0  0
 766  CONST_14  C18  C23  C24  C17     0.00   0.0  0
 766  CONST_15  C26  C25  C21  C20   180.00   0.0  0
 766  CONST_16  C28  C29  C21  C20   180.00   0.0  0
 766  CONST_17  C23  C18  C19  C20     0.00   0.0  0
 766  CONST_18  C23  C24  C17  C20     0.00   0.0  0
 766  CONST_19  C27  C26  C25  C21     0.00   0.0  0
 766  CONST_20  C27  C28  C29  C21     0.00   0.0  0
 766  CONST_21  C18  C19  C20  C21   180.00   0.0  0
 766  CONST_22  C24  C17  C20  C21   180.00   0.0  0
 766  CONST_23  C19  C20  C17  C24     0.00   0.0  0
 766  CONST_24  C19  C18  C23  C24     0.00   0.0  0
 766  CONST_25  C29  C28  C27  C26     0.00   0.0  0
 766  CONST_26  C29  C21  C25  C26     0.00   0.0  0
 766  CONST_27  C25  C26  C27  C28     0.00   0.0  0
 766  CONST_28  C25  C21  C29  C28     0.00   0.0  0
 766  CONST_29  C9   C8   C6   S7      0.00   0.0  0
 766  CONST_30  C14  C9   C10  S7    180.00   0.0  0
 766  CONST_31  C12  C11  C10  S7    180.00   0.0  0
 766  CONST_32  C12  C11  C10  C9      0.00   0.0  0
 766  CONST_33  C12  N13  C14  C9      0.00   0.0  0
 766  CONST_34  C14  C9   C10  C11     0.00   0.0  0
 766  CONST_35  C14  N13  C12  C11     0.00   0.0  0
 766  CONST_38  C10  S7   C6   C5    180.00   0.0  0
 766  CONST_39  C9   C8   C6   C5    180.00   0.0  0
 766  CONST_40  O16  C23  C24  C17   180.00   0.0  0
 766  CONST_41  C22  C18  C19  C20   180.00   0.0  0
 766  CONST_42  O15  C24  C17  C20   180.00   0.0  0
 766  CONST_43  C24  C23  C18  C22   180.00   0.0  0
 766  CONST_44  C18  C23  C24  O15   180.00   0.0  0
 766  CONST_45  C19  C18  C23  O16   180.00   0.0  0
 766  CONST_46  F30  C27  C26  C25   180.00   0.0  0
 766  CONST_47  F30  C27  C28  C29   180.00   0.0  0
 766  CONST_48  H16  C14  C9   C8      0.00   0.0  0
 766  CONST_49  H6   C8   C9   C10   180.00   0.0  0
 766  CONST_50  H15  C12  C11  C10   180.00   0.0  0
 766  CONST_51  H19  C19  C20  C17   180.00   0.0  0
 766  CONST_52  H20  C25  C21  C20     0.00   0.0  0
 766  CONST_53  H21  C29  C21  C20     0.00   0.0  0
 766  CONST_54  H8   C26  C25  C21   180.00   0.0  0
 766  CONST_55  H9   C28  C29  C21   180.00   0.0  0
 766  CONST_56  H7   C17  C20  C21     0.00   0.0  0
 766  CONST_57  H14  C11  C10  S7      0.00   0.0  0
 766  CONST_58  C18  C22  N1   C2    180.00   0.0  0
 766  CONST_59  H1   N1   C22  C18     0.00   0.0  0
 766  CONST_60  O31  C22  N1   C2      0.00   0.0  0
 766  Var_01    C19  C18  C22  N1    -50.02  30.0  2
 766  Var_02    S7   C6   C5   C4    -66.83  30.0  2
 766  Var_03    C3   C4   C5   C6   -179.11  30.0  3
 766  Var_04    C4   C3   C2   N1    179.75  30.0  1
 766  Var_05    C2   C3   C4   C5    179.89  30.0  1
 766  Var_06    C3   C2   N1   C22  -156.64  30.0  3

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
 766  plan-1  C17  0.020
 766  plan-1  C20  0.020
 766  plan-1  C21  0.020
 766  plan-1  C22  0.020
 766  plan-1  C24  0.020
 766  plan-1  O15  0.020
 766  plan-1  O16  0.020
 766  plan-1  C18  0.020
 766  plan-1  C19  0.020
 766  plan-1  C23  0.020
 766  plan-1  H7   0.020
 766  plan-1  H19  0.020
 766  plan-2  C20  0.020
 766  plan-2  C21  0.020
 766  plan-2  C26  0.020
 766  plan-2  C28  0.020
 766  plan-2  C25  0.020
 766  plan-2  C27  0.020
 766  plan-2  C29  0.020
 766  plan-2  F30  0.020
 766  plan-2  H8   0.020
 766  plan-2  H9   0.020
 766  plan-2  H20  0.020
 766  plan-2  H21  0.020
 766  plan-3  C5   0.020
 766  plan-3  C6   0.020
 766  plan-3  C8   0.020
 766  plan-3  C10  0.020
 766  plan-3  S7   0.020
 766  plan-3  C9   0.020
 766  plan-3  C11  0.020
 766  plan-3  C12  0.020
 766  plan-3  N13  0.020
 766  plan-3  C14  0.020
 766  plan-3  H6   0.020
 766  plan-3  H14  0.020
 766  plan-3  H15  0.020
 766  plan-3  H16  0.020
 766  plan-4  N1   0.020
 766  plan-4  C22  0.020
 766  plan-4  C2   0.020
 766  plan-4  C18  0.020
 766  plan-4  O31  0.020
 766  plan-4  H1   0.020

