# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 21:10:31 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1
#
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
 066  066  6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide  ligand  63  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_066
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
 066  O5    O  O     0  -0.506   5.3104   1.9595  -0.5762
 066  C26   C  C     0   0.551   5.5726   0.7787  -0.8184
 066  N4    N  NH2   0  -0.817   6.8171   0.4050  -1.1396
 066  C8    C  CR6   0  -0.261   4.5299  -0.2794  -0.7568
 066  C9    C  CR16  0  -0.092   4.7670  -1.5696  -1.2701
 066  N2    N  N     0  -0.439   3.9227  -2.5631  -1.2745
 066  C10   C  CR66  0   0.167   2.7386  -2.3790  -0.6503
 066  C16   C  CR66  0   0.052   2.3675  -1.1381  -0.0859
 066  C15   C  CR16  0  -0.276   1.1971  -1.0602   0.6910
 066  C14   C  CR6   0  -0.168   0.3973  -2.1630   0.8066
 066  S     S  S     0   1.224  -1.0509  -2.0603   1.8208
 066  O3    O  OS    0  -0.644  -0.8570  -0.9780   2.7802
 066  C17   C  CR6   0  -0.157  -2.3438  -1.5717   0.7066
 066  C22   C  CR16  0  -0.251  -2.6658  -0.2291   0.5911
 066  C21   C  CR6   0  -0.048  -3.6968   0.1480  -0.2618
 066  C23   C  C     0   0.528  -4.1132   1.5868  -0.2744
 066  N3    N  NT    0  -0.442  -4.3372   2.1765  -1.4611
 066  C25   C  CH3   0  -0.528  -4.8840   3.5196  -1.4814
 066  C24   C  CH3   0  -0.553  -3.9092   1.6602  -2.7474
 066  O4    O  O     0  -0.483  -4.2673   2.1660   0.7944
 066  C20   C  CR16  0  -0.239  -4.4012  -0.8263  -0.9622
 066  C19   C  CR16  0  -0.230  -4.0757  -2.1682  -0.8248
 066  C18   C  CR16  0  -0.233  -3.0419  -2.5522   0.0130
 066  O2    O  OS    0  -0.646  -1.3624  -3.4039   2.2972
 066  C13   C  CR16  0  -0.301   0.7078  -3.3771   0.1684
 066  C11   C  CR6   0   0.074   1.8665  -3.5011  -0.5518
 066  C12   C  CH3   0  -0.713   2.2463  -4.7973  -1.1956
 066  C7    C  CR6   0   0.436   3.2457  -0.0117  -0.2599
 066  N1    N  NH1   0  -0.765   2.8584   1.2339   0.0950
 066  C6    C  CR6   0   0.257   1.5657   1.7727  -0.0836
 066  C27   C  CR16  0  -0.394   1.1123   2.7087   0.8316
 066  C5    C  CR16  0  -0.278   0.7806   1.4215  -1.1822
 066  C4    C  CR16  0  -0.234  -0.4553   2.0193  -1.3359
 066  C3    C  CR16  0  -0.387  -0.9248   2.9665  -0.4339
 066  C2    C  CR6   0   0.396  -0.1336   3.3159   0.6573
 066  O1    O  O2    0  -0.471  -0.4870   4.2136   1.5927
 066  C1    C  CH3   0  -0.449  -1.7400   4.8607   1.4701
 066  HN4   H  HNH2  0   0.411   7.5429   1.1031  -1.1574
 066  HN4A  H  HNH2  0   0.419   7.1141  -0.5514  -1.2129
 066  H9    H  HCR6  0   0.261   5.7128  -1.7808  -1.7576
 066  H15   H  HCR6  0   0.301   0.9492  -0.1556   1.2260
 066  H22   H  HCR6  0   0.283  -2.1283   0.5225   1.1541
 066  H25   H  HCH3  0   0.238  -4.1011   4.2782  -1.3997
 066  H25A  H  HCH3  0   0.255  -5.4052   3.6707  -2.4248
 066  H25B  H  HCH3  0   0.257  -5.5925   3.6642  -0.6706
 066  H24   H  HCH3  0   0.261  -4.7619   1.3643  -3.3606
 066  H24A  H  HCH3  0   0.263  -3.3593   2.4363  -3.2813
 066  H24B  H  HCH3  0   0.263  -3.2484   0.8061  -2.6366
 066  H20   H  HCR6  0   0.286  -5.2248  -0.5466  -1.6069
 066  H19   H  HCR6  0   0.281  -4.6387  -2.9178  -1.3632
 066  H18   H  HCR6  0   0.289  -2.7979  -3.5997   0.1265
 066  H13   H  HCR6  0   0.278   0.0473  -4.2288   0.2668
 066  H12   H  HCH3  0   0.251   3.1599  -5.2018  -0.7587
 066  H12A  H  HCH3  0   0.247   1.4562  -5.5358  -1.0736
 066  H12B  H  HCH3  0   0.250   2.4350  -4.6712  -2.2617
 066  HN1   H  HNH1  0   0.426   3.6202   1.9091   0.0481
 066  H27   H  HCR6  0   0.274   1.7220   2.9728   1.6872
 066  H5    H  HCR6  0   0.268   1.1360   0.7077  -1.9130
 066  H4    H  HCR6  0   0.264  -1.0629   1.7586  -2.1919
 066  H3    H  HCR6  0   0.271  -1.8874   3.4258  -0.6047
 066  H1    H  HCH3  0   0.228  -1.8000   5.4592   0.5573
 066  H1A   H  HCH3  0   0.233  -2.5709   4.1513   1.4843
 066  H1B   H  HCH3  0   0.261  -1.8282   5.5234   2.3272

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
 066  O5   C26   double    1.234  0.020  1.234
 066  C26  N4    single    1.339  0.020  1.339
 066  C26  C8    single    1.487  0.020  1.487
 066  N4   HN4   single    0.860  0.020  1.020
 066  N4   HN4A  single    0.860  0.020  1.020
 066  C7   C8    aromatic  1.403  0.020  1.403
 066  C8   C9    aromatic  1.409  0.020  1.409
 066  C9   N2    aromatic  1.304  0.020  1.304
 066  C9   H9    single    0.930  0.020  1.080
 066  C10  N2    aromatic  1.351  0.020  1.351
 066  C16  C10   aromatic  1.413  0.020  1.413
 066  C10  C11   aromatic  1.425  0.020  1.425
 066  C7   C16   aromatic  1.439  0.020  1.439
 066  C15  C16   aromatic  1.407  0.020  1.407
 066  C15  C14   aromatic  1.367  0.020  1.367
 066  C15  H15   single    0.930  0.020  1.080
 066  S    C14   single    1.771  0.020  1.771
 066  C14  C13   aromatic  1.406  0.020  1.406
 066  O3   S     double    1.459  0.020  1.459
 066  S    O2    double    1.459  0.020  1.459
 066  S    C17   single    1.775  0.020  1.775
 066  C22  C17   aromatic  1.386  0.020  1.386
 066  C17  C18   aromatic  1.389  0.020  1.389
 066  C22  C21   aromatic  1.390  0.020  1.390
 066  C22  H22   single    0.930  0.020  1.080
 066  C23  C21   single    1.498  0.020  1.498
 066  C21  C20   aromatic  1.391  0.020  1.391
 066  N3   C23   single    1.344  0.020  1.344
 066  C23  O4    double    1.225  0.020  1.225
 066  C24  N3    single    1.451  0.020  1.451
 066  C25  N3    single    1.450  0.020  1.450
 066  C25  H25   single    0.970  0.020  1.090
 066  C25  H25A  single    0.970  0.020  1.090
 066  C25  H25B  single    0.970  0.020  1.090
 066  C24  H24   single    0.970  0.020  1.090
 066  C24  H24A  single    0.970  0.020  1.090
 066  C24  H24B  single    0.970  0.020  1.090
 066  C20  C19   aromatic  1.388  0.020  1.388
 066  C20  H20   single    0.930  0.020  1.080
 066  C18  C19   aromatic  1.385  0.020  1.385
 066  C19  H19   single    0.930  0.020  1.080
 066  C18  H18   single    0.930  0.020  1.080
 066  C13  C11   aromatic  1.370  0.020  1.370
 066  C13  H13   single    0.930  0.020  1.080
 066  C11  C12   single    1.496  0.020  1.496
 066  C12  H12   single    0.970  0.020  1.090
 066  C12  H12A  single    0.970  0.020  1.090
 066  C12  H12B  single    0.970  0.020  1.090
 066  N1   C7    single    1.352  0.020  1.352
 066  C6   N1    single    1.412  0.020  1.412
 066  N1   HN1   single    0.890  0.020  1.040
 066  C27  C6    aromatic  1.385  0.020  1.385
 066  C6   C5    aromatic  1.395  0.020  1.395
 066  C2   C27   aromatic  1.397  0.020  1.397
 066  C27  H27   single    0.930  0.020  1.080
 066  C4   C5    aromatic  1.381  0.020  1.381
 066  C5   H5    single    0.930  0.020  1.080
 066  C3   C4    aromatic  1.390  0.020  1.390
 066  C4   H4    single    0.930  0.020  1.080
 066  C2   C3    aromatic  1.392  0.020  1.392
 066  C3   H3    single    0.930  0.020  1.080
 066  O1   C2    single    1.344  0.020  1.344
 066  C1   O1    single    1.416  0.020  1.416
 066  C1   H1    single    0.970  0.020  1.090
 066  C1   H1A   single    0.970  0.020  1.090
 066  C1   H1B   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
 066  C8    C26  N4    117.60  3.000
 066  C8    C26  O5    121.61  3.000
 066  N4    C26  O5    120.79  3.000
 066  HN4A  N4   HN4   116.47  3.000
 066  HN4A  N4   C26   123.95  3.000
 066  HN4   N4   C26   118.73  3.000
 066  C7    C8   C9    117.26  3.000
 066  C9    C8   C26   121.24  3.000
 066  C7    C8   C26   121.39  3.000
 066  H9    C9   N2    114.50  3.000
 066  H9    C9   C8    119.27  3.000
 066  N2    C9   C8    126.17  3.000
 066  C10   N2   C9    117.52  3.000
 066  C11   C10  C16   120.23  3.000
 066  C11   C10  N2    117.46  3.000
 066  C16   C10  N2    122.30  3.000
 066  C7    C16  C15   122.08  3.000
 066  C15   C16  C10   119.19  3.000
 066  C7    C16  C10   118.62  3.000
 066  H15   C15  C14   119.97  3.000
 066  H15   C15  C16   120.73  3.000
 066  C14   C15  C16   119.25  3.000
 066  C13   C14  S     119.37  3.000
 066  C13   C14  C15   121.93  3.000
 066  S     C14  C15   118.68  3.000
 066  O2    S    C17   107.63  3.000
 066  C17   S    O3    107.77  3.000
 066  O2    S    O3    119.78  3.000
 066  C17   S    C14   104.60  3.000
 066  O2    S    C14   107.95  3.000
 066  O3    S    C14   108.11  3.000
 066  C18   C17  C22   121.70  3.000
 066  C18   C17  S     119.02  3.000
 066  C22   C17  S     119.23  3.000
 066  H22   C22  C21   119.95  3.000
 066  H22   C22  C17   120.95  3.000
 066  C21   C22  C17   119.10  3.000
 066  C20   C21  C23   121.85  3.000
 066  C20   C21  C22   119.63  3.000
 066  C23   C21  C22   118.16  3.000
 066  O4    C23  N3    122.81  3.000
 066  O4    C23  C21   118.79  3.000
 066  N3    C23  C21   118.37  3.000
 066  C24   N3   C25   115.37  3.000
 066  C25   N3   C23   118.78  3.000
 066  C24   N3   C23   125.29  3.000
 066  H25B  C25  H25A  108.42  3.000
 066  H25B  C25  H25   108.60  3.000
 066  H25A  C25  H25   108.14  3.000
 066  H25B  C25  N3    111.02  3.000
 066  H25A  C25  N3    108.74  3.000
 066  H25   C25  N3    111.81  3.000
 066  H24B  C24  H24A  107.63  3.000
 066  H24B  C24  H24   108.65  3.000
 066  H24A  C24  H24   108.17  3.000
 066  H24B  C24  N3    111.66  3.000
 066  H24A  C24  N3    109.24  3.000
 066  H24   C24  N3    111.36  3.000
 066  H20   C20  C19   119.16  3.000
 066  H20   C20  C21   120.26  3.000
 066  C19   C20  C21   120.57  3.000
 066  H19   C19  C18   119.86  3.000
 066  H19   C19  C20   119.93  3.000
 066  C18   C19  C20   120.21  3.000
 066  H18   C18  C19   120.03  3.000
 066  H18   C18  C17   121.19  3.000
 066  C19   C18  C17   118.78  3.000
 066  H13   C13  C11   119.52  3.000
 066  H13   C13  C14   120.23  3.000
 066  C11   C13  C14   120.23  3.000
 066  C12   C11  C13   121.29  3.000
 066  C12   C11  C10   119.82  3.000
 066  C13   C11  C10   118.87  3.000
 066  H12B  C12  H12A  108.29  3.000
 066  H12B  C12  H12   106.84  3.000
 066  H12A  C12  H12   108.16  3.000
 066  H12B  C12  C11   111.38  3.000
 066  H12A  C12  C11   110.81  3.000
 066  H12   C12  C11   111.19  3.000
 066  N1    C7   C16   120.98  3.000
 066  N1    C7   C8    122.08  3.000
 066  C16   C7   C8    116.88  3.000
 066  HN1   N1   C6    115.20  3.000
 066  HN1   N1   C7    112.60  3.000
 066  C6    N1   C7    125.50  3.000
 066  C5    C6   C27   120.40  3.000
 066  C5    C6   N1    121.25  3.000
 066  C27   C6   N1    118.29  3.000
 066  H27   C27  C2    119.64  3.000
 066  H27   C27  C6    120.15  3.000
 066  C2    C27  C6    120.21  3.000
 066  H5    C5   C4    120.29  3.000
 066  H5    C5   C6    120.88  3.000
 066  C4    C5   C6    118.82  3.000
 066  H4    C4   C3    119.22  3.000
 066  H4    C4   C5    119.10  3.000
 066  C3    C4   C5    121.67  3.000
 066  H3    C3   C2    121.58  3.000
 066  H3    C3   C4    119.23  3.000
 066  C2    C3   C4    119.19  3.000
 066  O1    C2   C3    124.31  3.000
 066  O1    C2   C27   115.98  3.000
 066  C3    C2   C27   119.71  3.000
 066  C1    O1   C2    118.55  3.000
 066  H1B   C1   H1A   108.90  3.000
 066  H1B   C1   H1    108.67  3.000
 066  H1A   C1   H1    108.94  3.000
 066  H1B   C1   O1    106.39  3.000
 066  H1A   C1   O1    112.04  3.000
 066  H1    C1   O1    111.79  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
 066  CONST_01  C10   C16  C7   C8     0.00   0.0  0
 066  CONST_03  C10   N2   C9   C8     0.00   0.0  0
 066  CONST_04  C16   C7   C8   C9     0.00   0.0  0
 066  CONST_05  C16   C10  N2   C9     0.00   0.0  0
 066  CONST_06  C11   C10  N2   C9   180.00   0.0  0
 066  CONST_07  C7    C8   C9   N2     0.00   0.0  0
 066  CONST_08  C7    C16  C10  N2     0.00   0.0  0
 066  CONST_09  C15   C16  C10  N2   180.00   0.0  0
 066  CONST_10  C13   C11  C10  N2   180.00   0.0  0
 066  CONST_11  C14   C15  C16  C10    0.00   0.0  0
 066  CONST_12  C14   C13  C11  C10    0.00   0.0  0
 066  CONST_13  C13   C11  C10  C16    0.00   0.0  0
 066  CONST_14  C13   C14  C15  C16    0.00   0.0  0
 066  CONST_15  C11   C10  C16  C15    0.00   0.0  0
 066  CONST_16  C11   C13  C14  C15    0.00   0.0  0
 066  CONST_17  C7    C16  C15  C14  180.00   0.0  0
 066  CONST_18  C20   C21  C22  C17    0.00   0.0  0
 066  CONST_19  C20   C19  C18  C17    0.00   0.0  0
 066  CONST_20  C19   C18  C17  C22    0.00   0.0  0
 066  CONST_21  C19   C20  C21  C22    0.00   0.0  0
 066  CONST_22  C18   C17  C22  C21    0.00   0.0  0
 066  CONST_23  C18   C19  C20  C21    0.00   0.0  0
 066  CONST_24  C7    C16  C10  C11  180.00   0.0  0
 066  CONST_25  C3    C2   C27  C6     0.00   0.0  0
 066  CONST_26  C3    C4   C5   C6     0.00   0.0  0
 066  CONST_27  C4    C5   C6   C27    0.00   0.0  0
 066  CONST_28  C4    C3   C2   C27    0.00   0.0  0
 066  CONST_29  C2    C27  C6   C5     0.00   0.0  0
 066  CONST_30  C2    C3   C4   C5     0.00   0.0  0
 066  CONST_31  C16   C7   C8   C26  180.00   0.0  0
 066  CONST_32  N2    C9   C8   C26  180.00   0.0  0
 066  CONST_33  N1    C7   C8   C9   180.00   0.0  0
 066  CONST_34  C12   C11  C10  N2     0.00   0.0  0
 066  CONST_35  N1    C7   C16  C10  180.00   0.0  0
 066  CONST_36  C12   C11  C10  C16  180.00   0.0  0
 066  CONST_37  S     C14  C15  C16  180.00   0.0  0
 066  CONST_38  N1    C7   C16  C15    0.00   0.0  0
 066  CONST_39  C12   C11  C13  C14  180.00   0.0  0
 066  CONST_40  C11   C13  C14  S    180.00   0.0  0
 066  CONST_41  C21   C22  C17  S    180.00   0.0  0
 066  CONST_42  C19   C18  C17  S    180.00   0.0  0
 066  CONST_43  C23   C21  C22  C17  180.00   0.0  0
 066  CONST_44  C19   C20  C21  C23  180.00   0.0  0
 066  CONST_45  C2    C27  C6   N1   180.00   0.0  0
 066  CONST_46  C4    C5   C6   N1   180.00   0.0  0
 066  CONST_47  O1    C2   C27  C6   180.00   0.0  0
 066  CONST_48  O1    C2   C3   C4   180.00   0.0  0
 066  CONST_49  H9    C9   N2   C10  180.00   0.0  0
 066  CONST_50  H15   C15  C16  C10  180.00   0.0  0
 066  CONST_51  H13   C13  C11  C10  180.00   0.0  0
 066  CONST_52  H19   C19  C18  C17  180.00   0.0  0
 066  CONST_53  H18   C18  C17  C22  180.00   0.0  0
 066  CONST_54  H20   C20  C21  C22  180.00   0.0  0
 066  CONST_55  H22   C22  C21  C20  180.00   0.0  0
 066  CONST_56  H4    C4   C5   C6   180.00   0.0  0
 066  CONST_57  H5    C5   C6   C27  180.00   0.0  0
 066  CONST_58  H3    C3   C2   C27  180.00   0.0  0
 066  CONST_59  H27   C27  C6   C5   180.00   0.0  0
 066  CONST_61  C25   N3   C23  C21  180.00   0.0  0
 066  CONST_62  HN4   N4   C26  C8   180.00   0.0  0
 066  CONST_63  HN4A  N4   C26  C8     0.00   0.0  0
 066  CONST_64  O4    C23  N3   C25    0.00   0.0  0
 066  CONST_65  O4    C23  N3   C24  180.00   0.0  0
 066  Var_01    C6    N1   C7   C8   143.97  30.0  2
 066  Var_02    C17   S    C14  C15   92.02  30.0  2
 066  Var_03    C22   C17  S    C14  -95.12  30.0  2
 066  Var_04    C27   C6   N1   C7   149.01  30.0  2
 066  Var_05    C7    C8   C26  O5    -8.10  30.0  2
 066  Var_06    N3    C23  C21  C22  136.22  30.0  2
 066  Var_07    H12   C12  C11  C10   62.56  30.0  2
 066  Var_08    H1    C1   O1   C2   -62.36  30.0  3
 066  Var_09    H24   C24  N3   C23  113.00  30.0  3
 066  Var_10    H25   C25  N3   C23   85.79  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
 066  plan-1  S     0.020
 066  plan-1  C17   0.020
 066  plan-1  C22   0.020
 066  plan-1  C21   0.020
 066  plan-1  C23   0.020
 066  plan-1  C20   0.020
 066  plan-1  C19   0.020
 066  plan-1  C18   0.020
 066  plan-1  H22   0.020
 066  plan-1  H20   0.020
 066  plan-1  H19   0.020
 066  plan-1  H18   0.020
 066  plan-2  N1    0.020
 066  plan-2  C6    0.020
 066  plan-2  C27   0.020
 066  plan-2  C5    0.020
 066  plan-2  C4    0.020
 066  plan-2  C3    0.020
 066  plan-2  C2    0.020
 066  plan-2  O1    0.020
 066  plan-2  H27   0.020
 066  plan-2  H5    0.020
 066  plan-2  H4    0.020
 066  plan-2  H3    0.020
 066  plan-3  C26   0.020
 066  plan-3  C8    0.020
 066  plan-3  C9    0.020
 066  plan-3  N2    0.020
 066  plan-3  C10   0.020
 066  plan-3  C16   0.020
 066  plan-3  C15   0.020
 066  plan-3  C14   0.020
 066  plan-3  S     0.020
 066  plan-3  C13   0.020
 066  plan-3  C11   0.020
 066  plan-3  C12   0.020
 066  plan-3  C7    0.020
 066  plan-3  N1    0.020
 066  plan-3  H9    0.020
 066  plan-3  H15   0.020
 066  plan-3  H13   0.020
 066  plan-4  O5    0.020
 066  plan-4  C26   0.020
 066  plan-4  N4    0.020
 066  plan-4  C8    0.020
 066  plan-4  HN4   0.020
 066  plan-4  HN4A  0.020
 066  plan-5  C21   0.020
 066  plan-5  C23   0.020
 066  plan-5  N3    0.020
 066  plan-5  C25   0.020
 066  plan-5  C24   0.020
 066  plan-5  O4    0.020

