# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:52:52 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C
#
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
 28L  28L  N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide  ligand  65  36  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28L
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
 28L  C1   C  CH3   0  -0.794  -7.3342   0.9711   1.8174
 28L  S2   S  S     0   1.316  -7.6134   1.1544   0.0719
 28L  N3   N  NC1   0  -0.818  -6.7320  -0.0538  -0.6645
 28L  C4   C  CR6   0   0.266  -5.3211  -0.0767  -0.5394
 28L  C5   C  CR16  0  -0.270  -4.7047  -1.0624   0.2252
 28L  C6   C  CR16  0  -0.310  -3.3249  -1.1137   0.3146
 28L  C7   C  CR16  0  -0.240  -4.5402   0.8601  -1.2080
 28L  C8   C  CR16  0  -0.314  -3.1608   0.8117  -1.0992
 28L  C9   C  CR6   0   0.089  -2.5278  -0.1761  -0.3426
 28L  C10  C  CR6   0   0.021  -1.0607  -0.2358  -0.2464
 28L  C11  C  CR16  0  -0.123  -0.2874   0.9525  -0.2297
 28L  N12  N  N     0  -0.414   1.0133   0.9778  -0.1845
 28L  C13  C  CR16  0  -0.267  -0.3819  -1.4267  -0.1775
 28L  C14  C  CR66  0   0.048   1.0255  -1.4396  -0.0786
 28L  C15  C  CR66  0   0.163   1.6866  -0.1922  -0.1178
 28L  C16  C  CR6   0   0.083   3.0991  -0.1682  -0.1273
 28L  C17  C  CR6   0  -0.112   3.8118   1.1207  -0.1663
 28L  C18  C  CR16  0  -0.212   4.6052   1.4732  -1.1785
 28L  C19  C  C     0  -0.595   5.3303   2.7662  -1.1979
 28L  C20  C  CR6   0   0.553   4.9739   3.6244  -0.0332
 28L  O21  O  O2    0  -0.435   5.5025   4.8237  -0.1022
 28L  C22  C  CH3   0  -0.421   5.2437   5.7439   0.9601
 28L  N23  N  N     0  -0.501   4.2441   3.2843   0.9596
 28L  C24  C  CR6   0   0.450   3.6916   2.0152   1.0105
 28L  O25  O  O     0  -0.417   3.1332   1.6466   2.0229
 28L  C26  C  CR16  0  -0.400   3.7805  -1.3567  -0.1399
 28L  C27  C  CR6   0   0.075   3.1606  -2.6306  -0.0805
 28L  C28  C  CT    0  -0.144   4.0146  -3.9039  -0.1348
 28L  C29  C  CH3   0  -0.638   3.6431  -4.7260  -1.3786
 28L  C30  C  CH3   0  -0.679   5.5088  -3.5773  -0.2438
 28L  C31  C  CH3   0  -0.650   3.8379  -4.7590   1.1280
 28L  C32  C  CR6   0   0.256   1.7810  -2.6445  -0.0019
 28L  O33  O  O2    0  -0.485   1.0913  -3.8121   0.1077
 28L  C34  C  CH3   0  -0.430   0.5161  -4.0580   1.3884
 28L  O35  O  OS    0  -0.662  -9.0038   0.8516  -0.2198
 28L  O36  O  OS    0  -0.652  -7.0503   2.4259  -0.3472
 28L  H1   H  HCH3  0   0.298  -7.6851  -0.0077   2.1361
 28L  H2   H  HCH3  0   0.292  -6.2727   1.0822   2.0284
 28L  H3   H  HCH3  0   0.311  -7.8939   1.7533   2.3275
 28L  H4   H  HNC1  0   0.422  -7.1734  -0.9580  -0.5303
 28L  H5   H  HCR6  0   0.275  -5.3062  -1.7905   0.7554
 28L  H6   H  HCR6  0   0.259  -2.8694  -1.8796   0.9295
 28L  H7   H  HCR6  0   0.273  -5.0033   1.6098  -1.8334
 28L  H8   H  HCR6  0   0.263  -2.5721   1.5380  -1.6447
 28L  H9   H  HCR6  0   0.263  -0.7886   1.9156  -0.2557
 28L  H10  H  HCR6  0   0.279  -0.9293  -2.3582  -0.2450
 28L  H11  H  HCR6  0   0.281   4.7362   0.8182  -2.0314
 28L  H12  H  H     0   0.318   6.4129   2.5947  -1.2030
 28L  H13  H  H     0   0.312   5.1220   3.3047  -2.1273
 28L  H14  H  HCH3  0   0.256   5.7620   6.6583   0.6883
 28L  H15  H  HCH3  0   0.243   4.1772   5.9398   1.0598
 28L  H16  H  HCH3  0   0.243   5.6287   5.3684   1.9072
 28L  H17  H  HCR6  0   0.261   4.8585  -1.3001  -0.1655
 28L  H18  H  HCH3  0   0.224   4.2972  -5.5976  -1.4518
 28L  H19  H  HCH3  0   0.239   2.6163  -5.0844  -1.3483
 28L  H20  H  HCH3  0   0.225   3.7723  -4.1383  -2.2895
 28L  H21  H  HCH3  0   0.243   6.0708  -4.5112  -0.2847
 28L  H22  H  HCH3  0   0.233   5.7516  -3.0160  -1.1480
 28L  H23  H  HCH3  0   0.234   5.8797  -3.0174   0.6168
 28L  H24  H  HCH3  0   0.227   3.9856  -4.1674   2.0334
 28L  H25  H  HCH3  0   0.246   2.8598  -5.2296   1.1827
 28L  H26  H  HCH3  0   0.230   4.5783  -5.5617   1.1336
 28L  H27  H  HCH3  0   0.250   0.0886  -5.0576   1.3563
 28L  H28  H  HCH3  0   0.232   1.2674  -4.0167   2.1792
 28L  H29  H  HCH3  0   0.230  -0.2760  -3.3454   1.6287

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
 28L  C29  C28  single    1.536  0.020  1.536
 28L  O21  C22  single    1.429  0.020  1.429
 28L  O21  C20  single    1.312  0.020  1.312
 28L  C19  C20  single    1.490  0.020  1.490
 28L  C19  C18  single    1.483  0.020  1.483
 28L  C20  N23  double    1.278  0.020  1.278
 28L  C18  C17  double    1.334  0.020  1.334
 28L  N23  C24  single    1.385  0.020  1.385
 28L  C28  C30  single    1.533  0.020  1.533
 28L  C28  C31  single    1.535  0.020  1.535
 28L  C28  C27  single    1.534  0.020  1.534
 28L  C17  C24  single    1.483  0.020  1.483
 28L  C17  C16  single    1.473  0.020  1.473
 28L  C26  C27  aromatic  1.418  0.020  1.418
 28L  C26  C16  aromatic  1.370  0.020  1.370
 28L  C24  O25  double    1.214  0.020  1.214
 28L  C27  C32  aromatic  1.382  0.020  1.382
 28L  C16  C15  aromatic  1.413  0.020  1.413
 28L  C32  O33  single    1.361  0.020  1.361
 28L  C32  C14  aromatic  1.424  0.020  1.424
 28L  C15  C14  aromatic  1.412  0.020  1.412
 28L  C15  N12  aromatic  1.352  0.020  1.352
 28L  O33  C34  single    1.425  0.020  1.425
 28L  C14  C13  aromatic  1.411  0.020  1.411
 28L  N12  C11  aromatic  1.302  0.020  1.302
 28L  C11  C10  aromatic  1.418  0.020  1.418
 28L  C13  C10  aromatic  1.372  0.020  1.372
 28L  C10  C9   single    1.472  0.020  1.472
 28L  C9   C8   aromatic  1.396  0.020  1.396
 28L  C9   C6   aromatic  1.395  0.020  1.395
 28L  C8   C7   aromatic  1.385  0.020  1.385
 28L  C6   C5   aromatic  1.384  0.020  1.384
 28L  C7   C4   aromatic  1.391  0.020  1.391
 28L  C5   C4   aromatic  1.391  0.020  1.391
 28L  C4   N3   single    1.417  0.020  1.417
 28L  N3   S2   single    1.667  0.020  1.667
 28L  O36  S2   double    1.452  0.020  1.452
 28L  C1   S2   single    1.777  0.020  1.777
 28L  S2   O35  double    1.453  0.020  1.453
 28L  C1   H1   single    0.970  0.020  1.090
 28L  C1   H2   single    0.970  0.020  1.090
 28L  C1   H3   single    0.970  0.020  1.090
 28L  N3   H4   single    0.890  0.020  1.040
 28L  C5   H5   single    0.930  0.020  1.080
 28L  C6   H6   single    0.930  0.020  1.080
 28L  C7   H7   single    0.930  0.020  1.080
 28L  C8   H8   single    0.930  0.020  1.080
 28L  C11  H9   single    0.930  0.020  1.080
 28L  C13  H10  single    0.930  0.020  1.080
 28L  C18  H11  single    0.930  0.020  1.080
 28L  C19  H12  single    0.970  0.020  1.090
 28L  C19  H13  single    0.970  0.020  1.090
 28L  C22  H14  single    0.970  0.020  1.090
 28L  C22  H15  single    0.970  0.020  1.090
 28L  C22  H16  single    0.970  0.020  1.090
 28L  C26  H17  single    0.930  0.020  1.080
 28L  C29  H18  single    0.970  0.020  1.090
 28L  C29  H19  single    0.970  0.020  1.090
 28L  C29  H20  single    0.970  0.020  1.090
 28L  C30  H21  single    0.970  0.020  1.090
 28L  C30  H22  single    0.970  0.020  1.090
 28L  C30  H23  single    0.970  0.020  1.090
 28L  C31  H24  single    0.970  0.020  1.090
 28L  C31  H25  single    0.970  0.020  1.090
 28L  C31  H26  single    0.970  0.020  1.090
 28L  C34  H27  single    0.970  0.020  1.090
 28L  C34  H28  single    0.970  0.020  1.090
 28L  C34  H29  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
 28L  H3   C1   H2   109.71  3.000
 28L  H3   C1   H1   110.08  3.000
 28L  H2   C1   H1   110.48  3.000
 28L  H3   C1   S2   107.78  3.000
 28L  H2   C1   S2   109.47  3.000
 28L  H1   C1   S2   109.27  3.000
 28L  O36  S2   O35  119.72  3.000
 28L  O35  S2   N3   105.45  3.000
 28L  O36  S2   N3   107.58  3.000
 28L  O35  S2   C1   109.03  3.000
 28L  O36  S2   C1   108.23  3.000
 28L  N3   S2   C1   106.03  3.000
 28L  H4   N3   C4   114.02  3.000
 28L  H4   N3   S2   110.93  3.000
 28L  C4   N3   S2   119.95  3.000
 28L  C7   C4   C5   119.51  3.000
 28L  C5   C4   N3   120.08  3.000
 28L  C7   C4   N3   120.39  3.000
 28L  H5   C5   C6   119.81  3.000
 28L  H5   C5   C4   119.95  3.000
 28L  C6   C5   C4   120.24  3.000
 28L  H6   C6   C9   120.17  3.000
 28L  H6   C6   C5   118.85  3.000
 28L  C9   C6   C5   120.96  3.000
 28L  H7   C7   C8   119.78  3.000
 28L  H7   C7   C4   120.33  3.000
 28L  C8   C7   C4   119.87  3.000
 28L  H8   C8   C9   120.09  3.000
 28L  H8   C8   C7   118.61  3.000
 28L  C9   C8   C7   121.27  3.000
 28L  C10  C9   C8   121.08  3.000
 28L  C8   C9   C6   118.15  3.000
 28L  C10  C9   C6   120.77  3.000
 28L  C13  C10  C11  117.19  3.000
 28L  C13  C10  C9   122.11  3.000
 28L  C11  C10  C9   120.70  3.000
 28L  H9   C11  N12  116.41  3.000
 28L  H9   C11  C10  119.42  3.000
 28L  N12  C11  C10  124.17  3.000
 28L  C15  N12  C11  118.86  3.000
 28L  H10  C13  C14  120.06  3.000
 28L  H10  C13  C10  119.57  3.000
 28L  C14  C13  C10  120.31  3.000
 28L  C32  C14  C15  120.03  3.000
 28L  C15  C14  C13  117.19  3.000
 28L  C32  C14  C13  122.72  3.000
 28L  C16  C15  C14  118.90  3.000
 28L  C14  C15  N12  122.19  3.000
 28L  C16  C15  N12  118.88  3.000
 28L  C26  C16  C17  121.20  3.000
 28L  C26  C16  C15  118.86  3.000
 28L  C17  C16  C15  119.91  3.000
 28L  C24  C17  C18  119.41  3.000
 28L  C24  C17  C16  117.87  3.000
 28L  C18  C17  C16  122.63  3.000
 28L  H11  C18  C19  117.25  3.000
 28L  H11  C18  C17  120.64  3.000
 28L  C19  C18  C17  122.10  3.000
 28L  H13  C19  H12  105.13  3.000
 28L  H13  C19  C20  109.57  3.000
 28L  H12  C19  C20  109.27  3.000
 28L  H13  C19  C18  110.32  3.000
 28L  H12  C19  C18  110.28  3.000
 28L  C20  C19  C18  112.03  3.000
 28L  N23  C20  O21  120.92  3.000
 28L  N23  C20  C19  126.19  3.000
 28L  O21  C20  C19  112.89  3.000
 28L  C22  O21  C20  118.45  3.000
 28L  H16  C22  H15  109.18  3.000
 28L  H16  C22  H14  109.84  3.000
 28L  H15  C22  H14  109.81  3.000
 28L  H16  C22  O21  111.12  3.000
 28L  H15  C22  O21  111.18  3.000
 28L  H14  C22  O21  105.65  3.000
 28L  C24  N23  C20  120.00  3.000
 28L  O25  C24  N23  119.50  3.000
 28L  O25  C24  C17  121.07  3.000
 28L  N23  C24  C17  119.42  3.000
 28L  H17  C26  C27  118.98  3.000
 28L  H17  C26  C16  116.83  3.000
 28L  C27  C26  C16  124.16  3.000
 28L  C32  C27  C28  123.33  3.000
 28L  C32  C27  C26  116.60  3.000
 28L  C28  C27  C26  120.05  3.000
 28L  C31  C28  C30  106.81  3.000
 28L  C31  C28  C29  109.88  3.000
 28L  C30  C28  C29  106.98  3.000
 28L  C31  C28  C27  111.66  3.000
 28L  C30  C28  C27  111.60  3.000
 28L  C29  C28  C27  109.76  3.000
 28L  H20  C29  H19  108.20  3.000
 28L  H20  C29  H18  107.63  3.000
 28L  H19  C29  H18  107.70  3.000
 28L  H20  C29  C28  111.03  3.000
 28L  H19  C29  C28  112.45  3.000
 28L  H18  C29  C28  109.66  3.000
 28L  H23  C30  H22  108.28  3.000
 28L  H23  C30  H21  107.07  3.000
 28L  H22  C30  H21  107.13  3.000
 28L  H23  C30  C28  112.60  3.000
 28L  H22  C30  C28  112.65  3.000
 28L  H21  C30  C28  108.81  3.000
 28L  H26  C31  H25  106.95  3.000
 28L  H26  C31  H24  107.60  3.000
 28L  H25  C31  H24  108.34  3.000
 28L  H26  C31  C28  109.61  3.000
 28L  H25  C31  C28  112.71  3.000
 28L  H24  C31  C28  111.40  3.000
 28L  O33  C32  C27  121.28  3.000
 28L  O33  C32  C14  117.49  3.000
 28L  C27  C32  C14  121.20  3.000
 28L  C34  O33  C32  115.15  3.000
 28L  H29  C34  H28  108.36  3.000
 28L  H29  C34  H27  108.72  3.000
 28L  H28  C34  H27  109.06  3.000
 28L  H29  C34  O33  112.20  3.000
 28L  H28  C34  O33  111.52  3.000
 28L  H27  C34  O33  106.90  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
 28L  CONST_01  C9   C8   C7   C4      0.00   0.0  0
 28L  CONST_02  C9   C6   C5   C4      0.00   0.0  0
 28L  CONST_03  C10  C9   C6   C5    180.00   0.0  0
 28L  CONST_04  C8   C9   C6   C5      0.00   0.0  0
 28L  CONST_05  C8   C7   C4   C5      0.00   0.0  0
 28L  CONST_08  C7   C8   C9   C6      0.00   0.0  0
 28L  CONST_09  C7   C4   C5   C6      0.00   0.0  0
 28L  CONST_10  C10  C9   C8   C7    180.00   0.0  0
 28L  CONST_13  N12  C11  C10  C9    180.00   0.0  0
 28L  CONST_14  C14  C13  C10  C9    180.00   0.0  0
 28L  CONST_15  C15  N12  C11  C10     0.00   0.0  0
 28L  CONST_16  C32  C14  C13  C10   180.00   0.0  0
 28L  CONST_17  C15  C14  C13  C10     0.00   0.0  0
 28L  CONST_18  C16  C15  N12  C11   180.00   0.0  0
 28L  CONST_19  C14  C15  N12  C11     0.00   0.0  0
 28L  CONST_20  C14  C13  C10  C11     0.00   0.0  0
 28L  CONST_21  C26  C16  C15  N12   180.00   0.0  0
 28L  CONST_22  C32  C14  C15  N12   180.00   0.0  0
 28L  CONST_23  C13  C14  C15  N12     0.00   0.0  0
 28L  CONST_24  C13  C10  C11  N12     0.00   0.0  0
 28L  CONST_25  C27  C32  C14  C13   180.00   0.0  0
 28L  CONST_26  C16  C15  C14  C13   180.00   0.0  0
 28L  CONST_27  C26  C27  C32  C14     0.00   0.0  0
 28L  CONST_28  C26  C16  C15  C14     0.00   0.0  0
 28L  CONST_29  C27  C26  C16  C15     0.00   0.0  0
 28L  CONST_30  C27  C32  C14  C15     0.00   0.0  0
 28L  CONST_31  C32  C27  C26  C16     0.00   0.0  0
 28L  CONST_32  C32  C14  C15  C16     0.00   0.0  0
 28L  CONST_33  C17  C16  C15  N12     0.00   0.0  0
 28L  CONST_34  C17  C16  C15  C14   180.00   0.0  0
 28L  CONST_35  C27  C26  C16  C17   180.00   0.0  0
 28L  CONST_36  C8   C7   C4   N3    180.00   0.0  0
 28L  CONST_37  C6   C5   C4   N3    180.00   0.0  0
 28L  CONST_38  O33  C32  C14  C13     0.00   0.0  0
 28L  CONST_39  C28  C27  C32  C14   180.00   0.0  0
 28L  CONST_40  O33  C32  C14  C15   180.00   0.0  0
 28L  CONST_41  C28  C27  C26  C16   180.00   0.0  0
 28L  CONST_42  O33  C32  C27  C26   180.00   0.0  0
 28L  CONST_43  H8   C8   C7   C4    180.00   0.0  0
 28L  CONST_44  H6   C6   C5   C4    180.00   0.0  0
 28L  CONST_45  H7   C7   C4   C5    180.00   0.0  0
 28L  CONST_46  H5   C5   C4   C7    180.00   0.0  0
 28L  CONST_47  H9   C11  C10  C9      0.00   0.0  0
 28L  CONST_48  H10  C13  C10  C9      0.00   0.0  0
 28L  CONST_49  H17  C26  C16  C15   180.00   0.0  0
 28L  Var_01    C18  C17  C16  C15  -117.37  30.0  3
 28L  Var_02    C19  C18  C17  C16  -179.22  30.0  1
 28L  Var_03    N23  C24  C17  C16  -174.05  30.0  1
 28L  Var_04    C20  C19  C18  C17    -4.55  30.0  1
 28L  Var_05    N23  C20  C19  C18     6.77  30.0  1
 28L  Var_06    C29  C28  C27  C26  -118.06  30.0  3
 28L  Var_07    C4   N3   S2   C1    -62.64  30.0  1
 28L  Var_08    H14  C22  O21  C20  -179.31  30.0  3
 28L  Var_09    H18  C29  C28  C27   176.25  30.0  3
 28L  Var_10    H21  C30  C28  C27  -179.69  30.0  3
 28L  Var_11    H24  C31  C28  C27   -51.51  30.0  3
 28L  Var_12    H27  C34  O33  C32  -174.47  30.0  3
 28L  Var_13    H1   C1   S2   N3    -60.75  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
 28L  plan-1  N3   0.020
 28L  plan-1  C4   0.020
 28L  plan-1  C5   0.020
 28L  plan-1  C6   0.020
 28L  plan-1  C7   0.020
 28L  plan-1  C8   0.020
 28L  plan-1  C9   0.020
 28L  plan-1  C10  0.020
 28L  plan-1  H5   0.020
 28L  plan-1  H6   0.020
 28L  plan-1  H7   0.020
 28L  plan-1  H8   0.020
 28L  plan-2  C9   0.020
 28L  plan-2  C10  0.020
 28L  plan-2  C11  0.020
 28L  plan-2  N12  0.020
 28L  plan-2  C13  0.020
 28L  plan-2  C14  0.020
 28L  plan-2  C15  0.020
 28L  plan-2  C16  0.020
 28L  plan-2  C17  0.020
 28L  plan-2  C26  0.020
 28L  plan-2  C27  0.020
 28L  plan-2  C28  0.020
 28L  plan-2  C32  0.020
 28L  plan-2  O33  0.020
 28L  plan-2  H9   0.020
 28L  plan-2  H10  0.020
 28L  plan-2  H17  0.020
 28L  plan-3  S2   0.020
 28L  plan-3  N3   0.020
 28L  plan-3  C4   0.020
 28L  plan-3  H4   0.020
 28L  plan-4  C17  0.020
 28L  plan-4  N23  0.020
 28L  plan-4  C24  0.020
 28L  plan-4  O25  0.020

