# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:27:12 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23
#
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
 FGQ  FGQ  7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol  ligand  34  22  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FGQ
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
 FGQ  C4   C  CR6   0  -0.298   0.7129   0.7023  -0.5496
 FGQ  C5   C  CR66  0   0.210   1.1468  -0.6482  -0.4852
 FGQ  C6   C  CR66  0   0.143   2.3597  -0.9139   0.1896
 FGQ  C8   C  CR16  0  -0.048   2.2323  -3.1627  -0.1597
 FGQ  C10  C  CR16  0  -0.189   0.4760  -1.7752  -1.0158
 FGQ  C13  C  CR16  0  -0.237  -2.9835  -0.3905  -0.8962
 FGQ  C15  C  CR6   0   0.112  -4.1417  -0.4603   1.2290
 FGQ  C17  C  CR16  0  -0.191  -2.1766   0.9269   0.9627
 FGQ  C1   C  CR6   0   0.189   3.1281   0.1349   0.7696
 FGQ  C12  C  CR6   0  -0.188  -2.0681   0.4971  -0.3559
 FGQ  C14  C  CR16  0  -0.289  -4.0149  -0.8633  -0.0965
 FGQ  C16  C  CR16  0  -0.279  -3.2056   0.4404   1.7450
 FGQ  C2   C  CR6   0   0.478   2.6547   1.4172   0.6663
 FGQ  C3   C  CR16  0  -0.423   1.4588   1.7072   0.0151
 FGQ  C9   C  CR16  0  -0.324   1.0134  -3.0206  -0.8485
 FGQ  F21  F  F     0  -0.305   3.3575   2.4190   1.2071
 FGQ  N7   N  N     0  -0.464   2.8816  -2.1456   0.3381
 FGQ  O22  O  OH1   0  -0.593   4.2639  -0.1347   1.3941
 FGQ  S11  S  S     0   1.198  -0.7861   1.1743  -1.3682
 FGQ  H1   H  HCR6  0   0.284   2.6708  -4.1442  -0.0245
 FGQ  H2   H  HCR6  0   0.275  -0.4500  -1.6721  -1.5605
 FGQ  H3   H  HCR6  0   0.285  -2.9067  -0.7164  -1.9247
 FGQ  H4   H  HCR6  0   0.284  -1.4656   1.6256   1.3860
 FGQ  H5   H  HCR6  0   0.266  -4.7320  -1.5552  -0.5198
 FGQ  H6   H  HCR6  0   0.267  -3.2895   0.7704   2.7729
 FGQ  H7   H  HCH3  0   0.258  -4.8468  -1.6205   2.8868
 FGQ  H8   H  HCH3  0   0.255  -5.7794  -0.1655   2.5857
 FGQ  H9   H  HCH3  0   0.251  -5.9658  -1.5637   1.5264
 FGQ  H10  H  HCR6  0   0.317   1.1341   2.7386  -0.0287
 FGQ  H11  H  HCR6  0   0.288   0.5159  -3.8950  -1.2430
 FGQ  H12  H  HOH1  0   0.481   4.4028  -1.0973   1.3470
 FGQ  C18  C  CH3   0  -0.723  -5.2454  -0.9810   2.0974
 FGQ  O19  O  OS    0  -0.643  -0.8793   2.6293  -1.2979
 FGQ  O20  O  OS    0  -0.649  -0.8384   0.5322  -2.6780

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
 FGQ  O19  S11  double    1.460  0.020  1.460
 FGQ  O20  S11  double    1.460  0.020  1.460
 FGQ  F21  C2   single    1.338  0.020  1.338
 FGQ  C3   C2   aromatic  1.392  0.020  1.392
 FGQ  C3   C4   aromatic  1.373  0.020  1.373
 FGQ  S11  C4   single    1.772  0.020  1.772
 FGQ  S11  C12  single    1.768  0.020  1.768
 FGQ  C2   C1   aromatic  1.371  0.020  1.371
 FGQ  C4   C5   aromatic  1.420  0.020  1.420
 FGQ  C1   O22  single    1.324  0.020  1.324
 FGQ  C1   C6   aromatic  1.424  0.020  1.424
 FGQ  C5   C6   aromatic  1.413  0.020  1.413
 FGQ  C5   C10  aromatic  1.415  0.020  1.415
 FGQ  C6   N7   aromatic  1.346  0.020  1.346
 FGQ  C12  C17  aromatic  1.391  0.020  1.391
 FGQ  C12  C13  aromatic  1.385  0.020  1.385
 FGQ  C10  C9   aromatic  1.367  0.020  1.367
 FGQ  C17  C16  aromatic  1.381  0.020  1.381
 FGQ  N7   C8   aromatic  1.305  0.020  1.305
 FGQ  C13  C14  aromatic  1.388  0.020  1.388
 FGQ  C9   C8   aromatic  1.407  0.020  1.407
 FGQ  C16  C15  aromatic  1.398  0.020  1.398
 FGQ  C14  C15  aromatic  1.391  0.020  1.391
 FGQ  C15  C18  single    1.498  0.020  1.498
 FGQ  C8   H1   single    0.930  0.020  1.080
 FGQ  C10  H2   single    0.930  0.020  1.080
 FGQ  C13  H3   single    0.930  0.020  1.080
 FGQ  C17  H4   single    0.930  0.020  1.080
 FGQ  C14  H5   single    0.930  0.020  1.080
 FGQ  C16  H6   single    0.930  0.020  1.080
 FGQ  C18  H7   single    0.970  0.020  1.090
 FGQ  C18  H8   single    0.970  0.020  1.090
 FGQ  C18  H9   single    0.970  0.020  1.090
 FGQ  C3   H10  single    0.930  0.020  1.080
 FGQ  C9   H11  single    0.930  0.020  1.080
 FGQ  O22  H12  single    0.850  0.020  0.980

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
 FGQ  S11  C4   C3   117.04  3.000
 FGQ  S11  C4   C5   122.19  3.000
 FGQ  C3   C4   C5   120.76  3.000
 FGQ  C10  C5   C6   115.87  3.000
 FGQ  C10  C5   C4   126.57  3.000
 FGQ  C6   C5   C4   117.56  3.000
 FGQ  N7   C6   C1   114.83  3.000
 FGQ  N7   C6   C5   123.88  3.000
 FGQ  C1   C6   C5   121.29  3.000
 FGQ  H1   C8   N7   117.19  3.000
 FGQ  H1   C8   C9   120.20  3.000
 FGQ  N7   C8   C9   122.61  3.000
 FGQ  H2   C10  C9   119.09  3.000
 FGQ  H2   C10  C5   121.33  3.000
 FGQ  C9   C10  C5   119.58  3.000
 FGQ  H3   C13  C14  119.86  3.000
 FGQ  H3   C13  C12  121.14  3.000
 FGQ  C14  C13  C12  118.99  3.000
 FGQ  C18  C15  C16  120.23  3.000
 FGQ  C18  C15  C14  121.25  3.000
 FGQ  C16  C15  C14  118.52  3.000
 FGQ  H4   C17  C16  119.67  3.000
 FGQ  H4   C17  C12  121.24  3.000
 FGQ  C16  C17  C12  119.09  3.000
 FGQ  O22  C1   C2   121.49  3.000
 FGQ  O22  C1   C6   120.35  3.000
 FGQ  C2   C1   C6   118.17  3.000
 FGQ  S11  C12  C17  118.74  3.000
 FGQ  C17  C12  C13  121.08  3.000
 FGQ  S11  C12  C13  120.09  3.000
 FGQ  H5   C14  C15  119.83  3.000
 FGQ  H5   C14  C13  118.98  3.000
 FGQ  C15  C14  C13  121.19  3.000
 FGQ  H6   C16  C17  119.21  3.000
 FGQ  H6   C16  C15  119.67  3.000
 FGQ  C17  C16  C15  121.12  3.000
 FGQ  F21  C2   C3   118.97  3.000
 FGQ  C3   C2   C1   121.78  3.000
 FGQ  F21  C2   C1   119.24  3.000
 FGQ  H10  C3   C2   118.37  3.000
 FGQ  H10  C3   C4   121.19  3.000
 FGQ  C2   C3   C4   120.44  3.000
 FGQ  H11  C9   C10  120.77  3.000
 FGQ  H11  C9   C8   119.73  3.000
 FGQ  C10  C9   C8   119.50  3.000
 FGQ  C8   N7   C6   118.56  3.000
 FGQ  H12  O22  C1   107.51  3.000
 FGQ  O20  S11  O19  118.65  3.000
 FGQ  O20  S11  C12  108.62  3.000
 FGQ  O19  S11  C12  107.93  3.000
 FGQ  C12  S11  C4   104.29  3.000
 FGQ  O20  S11  C4   109.13  3.000
 FGQ  O19  S11  C4   107.30  3.000
 FGQ  H9   C18  H8   108.14  3.000
 FGQ  H9   C18  H7   107.91  3.000
 FGQ  H8   C18  H7   107.06  3.000
 FGQ  H9   C18  C15  111.69  3.000
 FGQ  H8   C18  C15  111.13  3.000
 FGQ  H7   C18  C15  110.73  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
 FGQ  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 FGQ  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 FGQ  CONST_03  N7   C6   C5   C4   180.00   0.0  0
 FGQ  CONST_04  C9   C10  C5   C4   180.00   0.0  0
 FGQ  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 FGQ  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 FGQ  CONST_07  C8   N7   C6   C5     0.00   0.0  0
 FGQ  CONST_08  C8   C9   C10  C5     0.00   0.0  0
 FGQ  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 FGQ  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 FGQ  CONST_11  C9   C10  C5   C6     0.00   0.0  0
 FGQ  CONST_12  C9   C8   N7   C6     0.00   0.0  0
 FGQ  CONST_13  C1   C6   N7   C8   180.00   0.0  0
 FGQ  CONST_14  C3   C4   C5   C10  180.00   0.0  0
 FGQ  CONST_15  C1   C6   C5   C10  180.00   0.0  0
 FGQ  CONST_16  N7   C6   C5   C10    0.00   0.0  0
 FGQ  CONST_17  N7   C8   C9   C10    0.00   0.0  0
 FGQ  CONST_18  C16  C17  C12  C13    0.00   0.0  0
 FGQ  CONST_19  C16  C15  C14  C13    0.00   0.0  0
 FGQ  CONST_20  C12  C17  C16  C15    0.00   0.0  0
 FGQ  CONST_21  C12  C13  C14  C15    0.00   0.0  0
 FGQ  CONST_22  C14  C13  C12  C17    0.00   0.0  0
 FGQ  CONST_23  C14  C15  C16  C17    0.00   0.0  0
 FGQ  CONST_24  N7   C6   C1   C2   180.00   0.0  0
 FGQ  CONST_25  F21  C2   C3   C4   180.00   0.0  0
 FGQ  CONST_26  O22  C1   C6   C5   180.00   0.0  0
 FGQ  CONST_27  F21  C2   C1   C6   180.00   0.0  0
 FGQ  CONST_28  S11  C4   C5   C6   180.00   0.0  0
 FGQ  CONST_29  S11  C4   C5   C10    0.00   0.0  0
 FGQ  CONST_30  C18  C15  C14  C13  180.00   0.0  0
 FGQ  CONST_31  C18  C15  C16  C17  180.00   0.0  0
 FGQ  CONST_32  S11  C12  C13  C14  180.00   0.0  0
 FGQ  CONST_33  S11  C12  C17  C16  180.00   0.0  0
 FGQ  CONST_34  S11  C4   C3   C2   180.00   0.0  0
 FGQ  CONST_35  O22  C1   C2   C3   180.00   0.0  0
 FGQ  CONST_36  O22  C1   C6   N7     0.00   0.0  0
 FGQ  CONST_37  H2   C10  C5   C4     0.00   0.0  0
 FGQ  CONST_38  H10  C3   C4   C5   180.00   0.0  0
 FGQ  CONST_39  H11  C9   C10  C5   180.00   0.0  0
 FGQ  CONST_40  H1   C8   N7   C6   180.00   0.0  0
 FGQ  CONST_41  H4   C17  C12  C13  180.00   0.0  0
 FGQ  CONST_42  H3   C13  C14  C15  180.00   0.0  0
 FGQ  CONST_43  H6   C16  C17  C12  180.00   0.0  0
 FGQ  CONST_44  H5   C14  C13  C12  180.00   0.0  0
 FGQ  Var_01    C17  C12  S11  C4    61.28  30.0  2
 FGQ  Var_02    C12  S11  C4   C5    68.53  30.0  2
 FGQ  Var_03    H7   C18  C15  C14  112.23  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
 FGQ  plan-1  C13  0.020
 FGQ  plan-1  C15  0.020
 FGQ  plan-1  C17  0.020
 FGQ  plan-1  C12  0.020
 FGQ  plan-1  C14  0.020
 FGQ  plan-1  C16  0.020
 FGQ  plan-1  S11  0.020
 FGQ  plan-1  H3   0.020
 FGQ  plan-1  H4   0.020
 FGQ  plan-1  H5   0.020
 FGQ  plan-1  H6   0.020
 FGQ  plan-1  C18  0.020
 FGQ  plan-2  C4   0.020
 FGQ  plan-2  C5   0.020
 FGQ  plan-2  C6   0.020
 FGQ  plan-2  C8   0.020
 FGQ  plan-2  C10  0.020
 FGQ  plan-2  C1   0.020
 FGQ  plan-2  C2   0.020
 FGQ  plan-2  C3   0.020
 FGQ  plan-2  C9   0.020
 FGQ  plan-2  F21  0.020
 FGQ  plan-2  N7   0.020
 FGQ  plan-2  O22  0.020
 FGQ  plan-2  S11  0.020
 FGQ  plan-2  H1   0.020
 FGQ  plan-2  H2   0.020
 FGQ  plan-2  H10  0.020
 FGQ  plan-2  H11  0.020

