# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:18:27 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
#
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
 G1W  G1W  'methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate'  ligand  57  35  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G1W
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
 G1W  C1   C  CR16  0  -0.413   3.5896   3.9376  -0.6687
 G1W  C2   C  CR6   0   0.561   4.2801   3.1803   0.2733
 G1W  C3   C  CR16  0  -0.478   4.0085   1.8601   0.5213
 G1W  C4   C  CR66  0   0.392   2.9859   1.2446  -0.2133
 G1W  C5   C  CR66  0  -0.100   2.2701   1.9715  -1.1757
 G1W  C6   C  CR16  0  -0.274   2.5924   3.3197  -1.3821
 G1W  C7   C  CR6   0   0.448   1.2096   1.3469  -1.9654
 G1W  O8   O  O     0  -0.457   0.5950   1.9706  -2.8282
 G1W  N9   N  NR6   0  -0.671   2.6782  -0.0827  -0.0084
 G1W  C10  C  CR6   0   0.128   3.4208  -0.8569   0.9426
 G1W  C11  C  CR16  0  -0.221   4.5343  -1.5663   0.5181
 G1W  C12  C  CR16  0  -0.256   5.2462  -2.3216   1.4391
 G1W  C13  C  CR16  0  -0.235   4.8452  -2.3570   2.7678
 G1W  C14  C  CR16  0  -0.258   3.7322  -1.6364   3.1821
 G1W  C15  C  CR16  0  -0.218   3.0124  -0.8820   2.2678
 G1W  C16  C  CR6   0  -0.094   0.9453  -0.0488  -1.6738
 G1W  C17  C  CH2   0  -0.655  -0.1473  -0.7514  -2.4410
 G1W  C18  C  CR6   0   0.180  -1.5092  -0.5878  -1.8085
 G1W  C19  C  CR16  0  -0.299  -2.0746  -1.6265  -1.0738
 G1W  C20  C  CR16  0  -0.219  -3.3153  -1.4863  -0.4717
 G1W  C21  C  CR6   0  -0.193  -4.0013  -0.2910  -0.6191
 G1W  C22  C  CR16  0  -0.209  -3.4707   0.7543  -1.3644
 G1W  C23  C  CR16  0  -0.293  -2.2265   0.6007  -1.9506
 G1W  S24  S  S     0   1.199  -5.5862  -0.0917   0.1417
 G1W  F25  F  F     0  -0.304   5.2582   3.7692   0.9671
 G1W  C26  C  CR6   0   0.279   1.6916  -0.6802  -0.7313
 G1W  C27  C  C     0   0.479   1.4483  -2.1264  -0.3890
 G1W  C28  C  CH2   0  -0.625  -5.2247   0.8210   1.6383
 G1W  C29  C  CH2   0  -0.136  -6.4992   1.0910   2.4255
 G1W  O30  O  OH1   0  -0.663  -6.1178   1.8281   3.5613
 G1W  O31  O  O     0  -0.395   0.7301  -2.4751   0.5072
 G1W  O32  O  O2    0  -0.423   2.1098  -2.9174  -1.2027
 G1W  C33  C  CH3   0  -0.430   2.0043  -4.3313  -0.9813
 G1W  O34  O  OS    0  -0.667  -6.4134   0.7532  -0.7182
 G1W  O35  O  OS    0  -0.667  -6.0912  -1.4115   0.5184
 G1W  H1   H  HCR6  0   0.289   3.8395   4.9773  -0.8291
 G1W  H2   H  HCR6  0   0.306   4.5797   1.3242   1.2663
 G1W  H3   H  HCR6  0   0.277   2.0400   3.8795  -2.1238
 G1W  H4   H  HCR6  0   0.278   4.8419  -1.5258  -0.5188
 G1W  H5   H  HCR6  0   0.271   6.1142  -2.8807   1.1168
 G1W  H6   H  HCR6  0   0.270   5.4011  -2.9489   3.4827
 G1W  H7   H  HCR6  0   0.271   3.4199  -1.6651   4.2173
 G1W  H8   H  HCR6  0   0.278   2.1406  -0.3211   2.5790
 G1W  H9   H  HCH2  0   0.295  -0.1699  -0.3496  -3.4549
 G1W  H10  H  HCH2  0   0.279   0.0752  -1.8137  -2.5490
 G1W  H11  H  HCR6  0   0.257  -1.5525  -2.5689  -0.9761
 G1W  H12  H  HCR6  0   0.283  -3.7362  -2.3053   0.0952
 G1W  H13  H  HCR6  0   0.283  -4.0159   1.6799  -1.4959
 G1W  H14  H  HCR6  0   0.272  -1.8127   1.4100  -2.5354
 G1W  H15  H  HCH2  0   0.307  -4.5188   0.2226   2.2167
 G1W  H16  H  HCH2  0   0.305  -4.7389   1.7512   1.3371
 G1W  H17  H  HCH2  0   0.219  -7.2071   1.6447   1.7994
 G1W  H18  H  HCH2  0   0.220  -6.9707   0.1405   2.6972
 G1W  H19  H  HOH1  0   0.462  -6.9082   2.0011   4.0812
 G1W  H20  H  HCH3  0   0.250   2.3766  -4.5965   0.0071
 G1W  H21  H  HCH3  0   0.252   0.9741  -4.6676  -1.0881
 G1W  H22  H  HCH3  0   0.265   2.6222  -4.7948  -1.7428

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
 G1W  C13  C12  aromatic  1.388  0.020  1.388
 G1W  C13  C14  aromatic  1.389  0.020  1.389
 G1W  C12  C11  aromatic  1.388  0.020  1.388
 G1W  C14  C15  aromatic  1.387  0.020  1.387
 G1W  C11  C10  aromatic  1.387  0.020  1.387
 G1W  F25  C2   single    1.336  0.020  1.336
 G1W  C15  C10  aromatic  1.387  0.020  1.387
 G1W  C10  N9   single    1.434  0.020  1.434
 G1W  C3   C2   aromatic  1.370  0.020  1.370
 G1W  C3   C4   aromatic  1.402  0.020  1.402
 G1W  C2   C1   aromatic  1.392  0.020  1.392
 G1W  N9   C4   single    1.378  0.020  1.378
 G1W  N9   C26  single    1.361  0.020  1.361
 G1W  C4   C5   aromatic  1.403  0.020  1.403
 G1W  C1   C6   aromatic  1.373  0.020  1.373
 G1W  O31  C27  double    1.200  0.020  1.200
 G1W  C33  O32  single    1.435  0.020  1.435
 G1W  C27  C26  single    1.506  0.020  1.506
 G1W  C27  O32  single    1.313  0.020  1.313
 G1W  C26  C16  double    1.358  0.020  1.358
 G1W  C5   C6   aromatic  1.401  0.020  1.401
 G1W  C5   C7   single    1.462  0.020  1.462
 G1W  C16  C7   single    1.450  0.020  1.450
 G1W  C16  C17  single    1.509  0.020  1.509
 G1W  C7   O8   double    1.229  0.020  1.229
 G1W  C17  C18  single    1.511  0.020  1.511
 G1W  C18  C23  aromatic  1.395  0.020  1.395
 G1W  C18  C19  aromatic  1.392  0.020  1.392
 G1W  C23  C22  aromatic  1.384  0.020  1.384
 G1W  C19  C20  aromatic  1.386  0.020  1.386
 G1W  C22  C21  aromatic  1.389  0.020  1.389
 G1W  C20  C21  aromatic  1.386  0.020  1.386
 G1W  C21  S24  single    1.769  0.020  1.769
 G1W  O34  S24  double    1.462  0.020  1.462
 G1W  S24  O35  double    1.462  0.020  1.462
 G1W  S24  C28  single    1.790  0.020  1.790
 G1W  C28  C29  single    1.522  0.020  1.522
 G1W  C29  O30  single    1.407  0.020  1.407
 G1W  C1   H1   single    0.930  0.020  1.080
 G1W  C3   H2   single    0.930  0.020  1.080
 G1W  C6   H3   single    0.930  0.020  1.080
 G1W  C11  H4   single    0.930  0.020  1.080
 G1W  C12  H5   single    0.930  0.020  1.080
 G1W  C13  H6   single    0.930  0.020  1.080
 G1W  C14  H7   single    0.930  0.020  1.080
 G1W  C15  H8   single    0.930  0.020  1.080
 G1W  C17  H9   single    0.970  0.020  1.090
 G1W  C17  H10  single    0.970  0.020  1.090
 G1W  C19  H11  single    0.930  0.020  1.080
 G1W  C20  H12  single    0.930  0.020  1.080
 G1W  C22  H13  single    0.930  0.020  1.080
 G1W  C23  H14  single    0.930  0.020  1.080
 G1W  C28  H15  single    0.970  0.020  1.090
 G1W  C28  H16  single    0.970  0.020  1.090
 G1W  C29  H17  single    0.970  0.020  1.090
 G1W  C29  H18  single    0.970  0.020  1.090
 G1W  O30  H19  single    0.850  0.020  0.980
 G1W  C33  H20  single    0.970  0.020  1.090
 G1W  C33  H21  single    0.970  0.020  1.090
 G1W  C33  H22  single    0.970  0.020  1.090

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
 G1W  H1   C1   C6   121.57  3.000
 G1W  H1   C1   C2   120.59  3.000
 G1W  C6   C1   C2   117.84  3.000
 G1W  F25  C2   C3   118.41  3.000
 G1W  C3   C2   C1   123.24  3.000
 G1W  F25  C2   C1   118.35  3.000
 G1W  H2   C3   C4   121.94  3.000
 G1W  H2   C3   C2   119.84  3.000
 G1W  C4   C3   C2   118.22  3.000
 G1W  N9   C4   C5   119.17  3.000
 G1W  C5   C4   C3   120.29  3.000
 G1W  N9   C4   C3   120.54  3.000
 G1W  C7   C5   C6   119.88  3.000
 G1W  C7   C5   C4   121.28  3.000
 G1W  C6   C5   C4   118.84  3.000
 G1W  H3   C6   C5   118.79  3.000
 G1W  H3   C6   C1   119.64  3.000
 G1W  C5   C6   C1   121.57  3.000
 G1W  C16  C7   O8   122.56  3.000
 G1W  O8   C7   C5   121.67  3.000
 G1W  C16  C7   C5   115.77  3.000
 G1W  C26  N9   C10  119.38  3.000
 G1W  C26  N9   C4   120.38  3.000
 G1W  C10  N9   C4   120.21  3.000
 G1W  C15  C10  C11  121.31  3.000
 G1W  C15  C10  N9   119.41  3.000
 G1W  C11  C10  N9   119.28  3.000
 G1W  H4   C11  C12  120.69  3.000
 G1W  H4   C11  C10  120.16  3.000
 G1W  C12  C11  C10  119.15  3.000
 G1W  H5   C12  C13  120.26  3.000
 G1W  H5   C12  C11  119.68  3.000
 G1W  C13  C12  C11  120.06  3.000
 G1W  H6   C13  C14  119.90  3.000
 G1W  H6   C13  C12  119.86  3.000
 G1W  C14  C13  C12  120.24  3.000
 G1W  H7   C14  C15  119.71  3.000
 G1W  H7   C14  C13  120.20  3.000
 G1W  C15  C14  C13  120.09  3.000
 G1W  H8   C15  C14  120.69  3.000
 G1W  H8   C15  C10  120.17  3.000
 G1W  C14  C15  C10  119.14  3.000
 G1W  C26  C16  C17  122.30  3.000
 G1W  C17  C16  C7   118.56  3.000
 G1W  C26  C16  C7   119.14  3.000
 G1W  H10  C17  H9   105.72  3.000
 G1W  H10  C17  C18  109.32  3.000
 G1W  H9   C17  C18  109.31  3.000
 G1W  H10  C17  C16  110.87  3.000
 G1W  H9   C17  C16  108.43  3.000
 G1W  C18  C17  C16  112.93  3.000
 G1W  C23  C18  C19  118.71  3.000
 G1W  C19  C18  C17  120.42  3.000
 G1W  C23  C18  C17  120.87  3.000
 G1W  H11  C19  C20  118.74  3.000
 G1W  H11  C19  C18  120.10  3.000
 G1W  C20  C19  C18  121.15  3.000
 G1W  H12  C20  C21  121.09  3.000
 G1W  H12  C20  C19  119.97  3.000
 G1W  C21  C20  C19  118.95  3.000
 G1W  S24  C21  C22  119.22  3.000
 G1W  S24  C21  C20  119.65  3.000
 G1W  C22  C21  C20  121.13  3.000
 G1W  H13  C22  C23  119.76  3.000
 G1W  H13  C22  C21  121.08  3.000
 G1W  C23  C22  C21  119.15  3.000
 G1W  H14  C23  C22  119.36  3.000
 G1W  H14  C23  C18  119.74  3.000
 G1W  C22  C23  C18  120.90  3.000
 G1W  O35  S24  O34  118.53  3.000
 G1W  O35  S24  C28  108.33  3.000
 G1W  O34  S24  C28  108.14  3.000
 G1W  C28  S24  C21  103.65  3.000
 G1W  O35  S24  C21  108.57  3.000
 G1W  O34  S24  C21  108.60  3.000
 G1W  C27  C26  C16  121.03  3.000
 G1W  C16  C26  N9   124.25  3.000
 G1W  C27  C26  N9   114.71  3.000
 G1W  O32  C27  O31  126.09  3.000
 G1W  O32  C27  C26  110.86  3.000
 G1W  O31  C27  C26  123.05  3.000
 G1W  H16  C28  H15  109.00  3.000
 G1W  H16  C28  C29  111.35  3.000
 G1W  H15  C28  C29  111.40  3.000
 G1W  H16  C28  S24  107.07  3.000
 G1W  H15  C28  S24  107.11  3.000
 G1W  C29  C28  S24  110.72  3.000
 G1W  H18  C29  H17  107.60  3.000
 G1W  H18  C29  O30  111.78  3.000
 G1W  H17  C29  O30  111.83  3.000
 G1W  H18  C29  C28  109.56  3.000
 G1W  H17  C29  C28  109.59  3.000
 G1W  O30  C29  C28  106.47  3.000
 G1W  H19  O30  C29  107.93  3.000
 G1W  C33  O32  C27  117.43  3.000
 G1W  H22  C33  H21  109.76  3.000
 G1W  H22  C33  H20  109.77  3.000
 G1W  H21  C33  H20  109.71  3.000
 G1W  H22  C33  O32  105.72  3.000
 G1W  H21  C33  O32  111.03  3.000
 G1W  H20  C33  O32  110.78  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
 G1W  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 G1W  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 G1W  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 G1W  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 G1W  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 G1W  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 G1W  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 G1W  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 G1W  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 G1W  CONST_10  C14  C15  C10  C11     0.00   0.0  0
 G1W  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 G1W  CONST_12  C15  C10  C11  C12     0.00   0.0  0
 G1W  CONST_13  C21  C22  C23  C18     0.00   0.0  0
 G1W  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 G1W  CONST_15  C22  C23  C18  C19     0.00   0.0  0
 G1W  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 G1W  CONST_17  C23  C18  C19  C20     0.00   0.0  0
 G1W  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 G1W  CONST_19  C12  C11  C10  N9    180.00   0.0  0
 G1W  CONST_20  C14  C15  C10  N9    180.00   0.0  0
 G1W  CONST_21  F25  C2   C3   C4    180.00   0.0  0
 G1W  CONST_22  F25  C2   C1   C6    180.00   0.0  0
 G1W  CONST_23  C22  C23  C18  C17   180.00   0.0  0
 G1W  CONST_24  C20  C19  C18  C17   180.00   0.0  0
 G1W  CONST_25  S24  C21  C20  C19   180.00   0.0  0
 G1W  CONST_26  S24  C21  C22  C23   180.00   0.0  0
 G1W  CONST_27  H2   C3   C2   C1    180.00   0.0  0
 G1W  CONST_28  H3   C6   C1   C2    180.00   0.0  0
 G1W  CONST_29  H1   C1   C2   C3    180.00   0.0  0
 G1W  CONST_30  H4   C11  C10  N9      0.00   0.0  0
 G1W  CONST_31  H8   C15  C10  N9      0.00   0.0  0
 G1W  CONST_32  H5   C12  C11  C10   180.00   0.0  0
 G1W  CONST_33  H7   C14  C15  C10   180.00   0.0  0
 G1W  CONST_34  H6   C13  C12  C11   180.00   0.0  0
 G1W  CONST_35  H13  C22  C23  C18   180.00   0.0  0
 G1W  CONST_36  H12  C20  C19  C18   180.00   0.0  0
 G1W  CONST_37  H14  C23  C18  C19   180.00   0.0  0
 G1W  CONST_38  H11  C19  C20  C21   180.00   0.0  0
 G1W  Var_01    C11  C10  N9   C4    -91.66  30.0  2
 G1W  Var_02    C18  C17  C16  C7    -87.03  30.0  3
 G1W  Var_03    C23  C18  C17  C16    77.40  30.0  2
 G1W  Var_04    O31  C27  C26  N9     85.23  30.0  2
 G1W  Var_05    O34  S24  C21  C20  -146.04  30.0  2
 G1W  Var_06    C29  C28  S24  C21   179.68  30.0  3
 G1W  Var_07    O30  C29  C28  S24  -178.94  30.0  3
 G1W  Var_08    H20  C33  O32  C27   -60.64  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
 G1W  plan-1  N9   0.020
 G1W  plan-1  C10  0.020
 G1W  plan-1  C11  0.020
 G1W  plan-1  C12  0.020
 G1W  plan-1  C13  0.020
 G1W  plan-1  C14  0.020
 G1W  plan-1  C15  0.020
 G1W  plan-1  H4   0.020
 G1W  plan-1  H5   0.020
 G1W  plan-1  H6   0.020
 G1W  plan-1  H7   0.020
 G1W  plan-1  H8   0.020
 G1W  plan-2  C17  0.020
 G1W  plan-2  C18  0.020
 G1W  plan-2  C19  0.020
 G1W  plan-2  C20  0.020
 G1W  plan-2  C21  0.020
 G1W  plan-2  C22  0.020
 G1W  plan-2  C23  0.020
 G1W  plan-2  S24  0.020
 G1W  plan-2  H11  0.020
 G1W  plan-2  H12  0.020
 G1W  plan-2  H13  0.020
 G1W  plan-2  H14  0.020
 G1W  plan-3  C1   0.020
 G1W  plan-3  C2   0.020
 G1W  plan-3  C3   0.020
 G1W  plan-3  C4   0.020
 G1W  plan-3  C5   0.020
 G1W  plan-3  C6   0.020
 G1W  plan-3  C7   0.020
 G1W  plan-3  O8   0.020
 G1W  plan-3  N9   0.020
 G1W  plan-3  C10  0.020
 G1W  plan-3  C16  0.020
 G1W  plan-3  C17  0.020
 G1W  plan-3  F25  0.020
 G1W  plan-3  C26  0.020
 G1W  plan-3  C27  0.020
 G1W  plan-3  H1   0.020
 G1W  plan-3  H2   0.020
 G1W  plan-3  H3   0.020
 G1W  plan-4  C26  0.020
 G1W  plan-4  C27  0.020
 G1W  plan-4  O31  0.020
 G1W  plan-4  O32  0.020

