# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:53:48 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4
#
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
 NVB  NVB  N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide  ligand  56  33  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NVB
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
 NVB  S1    S  S     0   1.370  -4.2578   2.2072  -0.2476
 NVB  O2    O  OS    0  -0.657  -4.6000   2.4751  -1.6344
 NVB  O3    O  OS    0  -0.653  -3.4624   3.1630   0.5060
 NVB  N4    N  NC1   0  -0.707  -5.6824   2.0316   0.5530
 NVB  C6    C  CH3   0  -0.530  -5.6563   1.7169   1.9751
 NVB  C10   C  CR6   0  -0.217  -3.4192   0.6479  -0.1744
 NVB  C11   C  CR16  0  -0.223  -3.6556  -0.3093  -1.1508
 NVB  C13   C  CR16  0  -0.289  -2.9815  -1.5190  -1.0867
 NVB  C15   C  CR6   0   0.091  -2.0720  -1.7766  -0.0629
 NVB  C16   C  CR16  0  -0.260  -1.8753  -0.8114   0.9254
 NVB  C18   C  CR16  0  -0.225  -2.5437   0.3975   0.8753
 NVB  C20   C  CR6   0   0.022  -1.3076  -3.0387  -0.0420
 NVB  C21   C  CR66  0   0.217   0.1124  -2.9952   0.0278
 NVB  N22   N  N     0  -0.421   0.7356  -1.8067   0.0373
 NVB  C23   C  CR6   0   0.219   2.0386  -1.7618   0.1027
 NVB  C24   C  CR16  0  -0.122   2.7819  -2.9782   0.1619
 NVB  N26   N  N     0  -0.386   2.2108  -4.1460   0.1324
 NVB  C27   C  CR66  0   0.237   0.8593  -4.1939   0.0561
 NVB  C28   C  CR16  0  -0.309   0.1955  -5.4349  -0.0016
 NVB  C30   C  CR16  0  -0.243  -1.1705  -5.4615  -0.0914
 NVB  C32   C  CR16  0  -0.312  -1.9189  -4.2668  -0.1125
 NVB  C34   C  CR6   0   0.080   2.6642  -0.4243   0.1097
 NVB  C35   C  CR16  0  -0.525   4.0468  -0.2614   0.0936
 NVB  C37   C  CR6   0   0.379   4.5923   1.0204   0.0935
 NVB  C38   C  CR6   0   0.176   3.7560   2.1400   0.1193
 NVB  C39   C  CR6   0   0.378   2.3674   1.9684   0.1311
 NVB  C40   C  CR16  0  -0.469   1.8273   0.6901   0.1302
 NVB  O42   O  O2    0  -0.464   1.6408   3.0975   0.1497
 NVB  C43   C  CH3   0  -0.439   0.2295   2.9938   0.1811
 NVB  O47   O  O2    0  -0.478   4.2886   3.3859   0.1512
 NVB  C48   C  CH3   0  -0.410   4.4968   3.9694  -1.1304
 NVB  O52   O  O2    0  -0.464   5.9086   1.2837   0.0751
 NVB  C53   C  CH3   0  -0.443   6.8184   0.2008   0.0717
 NVB  HN4   H  HNC1  0   0.416  -6.3472   1.4804   0.0216
 NVB  H6    H  HCH3  0   0.272  -6.6832   1.7258   2.3316
 NVB  H6A   H  HCH3  0   0.239  -5.2234   0.7379   2.1959
 NVB  H6B   H  HCH3  0   0.260  -5.1056   2.4811   2.5174
 NVB  H11   H  HCR6  0   0.284  -4.3374  -0.1178  -1.9684
 NVB  H13   H  HCR6  0   0.270  -3.1389  -2.2547  -1.8647
 NVB  H16   H  HCR6  0   0.268  -1.1911  -1.0006   1.7405
 NVB  H18   H  HCR6  0   0.286  -2.3717   1.1373   1.6449
 NVB  H24   H  HCR6  0   0.273   3.8629  -2.9715   0.2325
 NVB  H28   H  HCR6  0   0.273   0.7794  -6.3457   0.0244
 NVB  H30   H  HCR6  0   0.272  -1.6922  -6.4079  -0.1394
 NVB  H32   H  HCR6  0   0.269  -2.9987  -4.3270  -0.1652
 NVB  H35   H  HCR6  0   0.277   4.7007  -1.1200   0.0720
 NVB  H40   H  HCR6  0   0.289   0.7583   0.5351   0.1418
 NVB  H43   H  HCH3  0   0.264  -0.1518   4.0112   0.1973
 NVB  H43A  H  HCH3  0   0.228  -0.1636   2.4836  -0.7021
 NVB  H43B  H  HCH3  0   0.225  -0.1203   2.4721   1.0757
 NVB  H48   H  HCH3  0   0.224   3.5618   4.0632  -1.6873
 NVB  H48A  H  HCH3  0   0.239   4.9067   4.9641  -0.9660
 NVB  H48B  H  HCH3  0   0.223   5.2067   3.3910  -1.7265
 NVB  H53   H  HCH3  0   0.231   6.7153  -0.4225   0.9636
 NVB  H53A  H  HCH3  0   0.231   6.7040  -0.4281  -0.8148
 NVB  H53B  H  HCH3  0   0.264   7.8137   0.6375   0.0637

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
 NVB  S1   O2    double    1.453  0.020  1.453
 NVB  S1   O3    double    1.454  0.020  1.454
 NVB  S1   N4    single    1.644  0.020  1.644
 NVB  S1   C10   single    1.772  0.020  1.772
 NVB  N4   C6    single    1.457  0.020  1.457
 NVB  C10  C11   aromatic  1.388  0.020  1.388
 NVB  C10  C18   aromatic  1.390  0.020  1.390
 NVB  C11  C13   aromatic  1.386  0.020  1.386
 NVB  C13  C15   aromatic  1.393  0.020  1.393
 NVB  C15  C16   aromatic  1.395  0.020  1.395
 NVB  C15  C20   single    1.476  0.020  1.476
 NVB  C16  C18   aromatic  1.382  0.020  1.382
 NVB  C20  C21   aromatic  1.422  0.020  1.422
 NVB  C20  C32   aromatic  1.374  0.020  1.374
 NVB  C21  N22   aromatic  1.342  0.020  1.342
 NVB  C21  C27   aromatic  1.413  0.020  1.413
 NVB  N22  C23   aromatic  1.305  0.020  1.305
 NVB  C23  C24   aromatic  1.427  0.020  1.427
 NVB  C23  C34   single    1.477  0.020  1.477
 NVB  C24  N26   aromatic  1.300  0.020  1.300
 NVB  N26  C27   aromatic  1.354  0.020  1.354
 NVB  C27  C28   aromatic  1.409  0.020  1.409
 NVB  C28  C30   aromatic  1.369  0.020  1.369
 NVB  C30  C32   aromatic  1.410  0.020  1.410
 NVB  C34  C35   aromatic  1.392  0.020  1.392
 NVB  C34  C40   aromatic  1.394  0.020  1.394
 NVB  C35  C37   aromatic  1.393  0.020  1.393
 NVB  C37  C38   aromatic  1.398  0.020  1.398
 NVB  C37  O52   single    1.343  0.020  1.343
 NVB  C38  C39   aromatic  1.399  0.020  1.399
 NVB  C38  O47   single    1.355  0.020  1.355
 NVB  C39  C40   aromatic  1.388  0.020  1.388
 NVB  C39  O42   single    1.343  0.020  1.343
 NVB  O42  C43   single    1.416  0.020  1.416
 NVB  O47  C48   single    1.423  0.020  1.423
 NVB  O52  C53   single    1.414  0.020  1.414
 NVB  N4   HN4   single    0.890  0.020  1.040
 NVB  C6   H6    single    0.970  0.020  1.090
 NVB  C6   H6A   single    0.970  0.020  1.090
 NVB  C6   H6B   single    0.970  0.020  1.090
 NVB  C11  H11   single    0.930  0.020  1.080
 NVB  C13  H13   single    0.930  0.020  1.080
 NVB  C16  H16   single    0.930  0.020  1.080
 NVB  C18  H18   single    0.930  0.020  1.080
 NVB  C24  H24   single    0.930  0.020  1.080
 NVB  C28  H28   single    0.930  0.020  1.080
 NVB  C30  H30   single    0.930  0.020  1.080
 NVB  C32  H32   single    0.930  0.020  1.080
 NVB  C35  H35   single    0.930  0.020  1.080
 NVB  C40  H40   single    0.930  0.020  1.080
 NVB  C43  H43   single    0.970  0.020  1.090
 NVB  C43  H43A  single    0.970  0.020  1.090
 NVB  C43  H43B  single    0.970  0.020  1.090
 NVB  C48  H48   single    0.970  0.020  1.090
 NVB  C48  H48A  single    0.970  0.020  1.090
 NVB  C48  H48B  single    0.970  0.020  1.090
 NVB  C53  H53   single    0.970  0.020  1.090
 NVB  C53  H53A  single    0.970  0.020  1.090
 NVB  C53  H53B  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
 NVB  C10   S1   N4    107.22  3.000
 NVB  C10   S1   O3    107.34  3.000
 NVB  N4    S1   O3    106.97  3.000
 NVB  C10   S1   O2    108.25  3.000
 NVB  N4    S1   O2    106.29  3.000
 NVB  O3    S1   O2    120.14  3.000
 NVB  HN4   N4   C6    113.95  3.000
 NVB  HN4   N4   S1    111.78  3.000
 NVB  C6    N4   S1    118.89  3.000
 NVB  H6B   C6   H6A   109.16  3.000
 NVB  H6B   C6   H6    108.01  3.000
 NVB  H6A   C6   H6    108.38  3.000
 NVB  H6B   C6   N4    110.14  3.000
 NVB  H6A   C6   N4    113.44  3.000
 NVB  H6    C6   N4    107.55  3.000
 NVB  C18   C10  C11   120.97  3.000
 NVB  C18   C10  S1    119.20  3.000
 NVB  C11   C10  S1    119.82  3.000
 NVB  H11   C11  C13   119.73  3.000
 NVB  H11   C11  C10   121.14  3.000
 NVB  C13   C11  C10   119.11  3.000
 NVB  H13   C13  C15   119.83  3.000
 NVB  H13   C13  C11   119.29  3.000
 NVB  C15   C13  C11   120.84  3.000
 NVB  C20   C15  C16   120.57  3.000
 NVB  C20   C15  C13   120.44  3.000
 NVB  C16   C15  C13   118.98  3.000
 NVB  H16   C16  C18   119.11  3.000
 NVB  H16   C16  C15   120.15  3.000
 NVB  C18   C16  C15   120.74  3.000
 NVB  H18   C18  C16   119.72  3.000
 NVB  H18   C18  C10   120.97  3.000
 NVB  C16   C18  C10   119.31  3.000
 NVB  C32   C20  C21   118.31  3.000
 NVB  C32   C20  C15   122.24  3.000
 NVB  C21   C20  C15   119.45  3.000
 NVB  C27   C21  N22   120.38  3.000
 NVB  C27   C21  C20   120.19  3.000
 NVB  N22   C21  C20   119.41  3.000
 NVB  C23   N22  C21   119.63  3.000
 NVB  C34   C23  C24   123.46  3.000
 NVB  C34   C23  N22   117.02  3.000
 NVB  C24   C23  N22   119.52  3.000
 NVB  H24   C24  N26   116.44  3.000
 NVB  H24   C24  C23   121.15  3.000
 NVB  N26   C24  C23   122.41  3.000
 NVB  C27   N26  C24   118.12  3.000
 NVB  C28   C27  N26   120.25  3.000
 NVB  C28   C27  C21   119.84  3.000
 NVB  N26   C27  C21   119.91  3.000
 NVB  H28   C28  C30   121.56  3.000
 NVB  H28   C28  C27   119.10  3.000
 NVB  C30   C28  C27   119.34  3.000
 NVB  H30   C30  C32   118.99  3.000
 NVB  H30   C30  C28   120.07  3.000
 NVB  C32   C30  C28   120.94  3.000
 NVB  H32   C32  C30   118.88  3.000
 NVB  H32   C32  C20   119.74  3.000
 NVB  C30   C32  C20   121.37  3.000
 NVB  C40   C34  C35   120.19  3.000
 NVB  C40   C34  C23   118.03  3.000
 NVB  C35   C34  C23   121.78  3.000
 NVB  H35   C35  C37   119.65  3.000
 NVB  H35   C35  C34   120.58  3.000
 NVB  C37   C35  C34   119.77  3.000
 NVB  O52   C37  C38   115.45  3.000
 NVB  O52   C37  C35   124.36  3.000
 NVB  C38   C37  C35   120.19  3.000
 NVB  O47   C38  C39   120.17  3.000
 NVB  O47   C38  C37   120.11  3.000
 NVB  C39   C38  C37   119.71  3.000
 NVB  O42   C39  C40   124.33  3.000
 NVB  O42   C39  C38   115.72  3.000
 NVB  C40   C39  C38   119.95  3.000
 NVB  H40   C40  C39   121.15  3.000
 NVB  H40   C40  C34   118.66  3.000
 NVB  C39   C40  C34   120.18  3.000
 NVB  C43   O42  C39   118.57  3.000
 NVB  H43B  C43  H43A  108.87  3.000
 NVB  H43B  C43  H43   108.81  3.000
 NVB  H43A  C43  H43   108.83  3.000
 NVB  H43B  C43  O42   111.86  3.000
 NVB  H43A  C43  O42   112.01  3.000
 NVB  H43   C43  O42   106.35  3.000
 NVB  C48   O47  C38   114.40  3.000
 NVB  H48B  C48  H48A  108.76  3.000
 NVB  H48B  C48  H48   108.88  3.000
 NVB  H48A  C48  H48   108.71  3.000
 NVB  H48B  C48  O47   111.66  3.000
 NVB  H48A  C48  O47   107.08  3.000
 NVB  H48   C48  O47   111.66  3.000
 NVB  C53   O52  C37   118.72  3.000
 NVB  H53B  C53  H53A  108.73  3.000
 NVB  H53B  C53  H53   108.75  3.000
 NVB  H53A  C53  H53   108.90  3.000
 NVB  H53B  C53  O52   106.34  3.000
 NVB  H53A  C53  O52   112.04  3.000
 NVB  H53   C53  O52   111.96  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
 NVB  CONST_01  C15  C13  C11  C10    0.00   0.0  0
 NVB  CONST_02  C15  C16  C18  C10    0.00   0.0  0
 NVB  CONST_03  C16  C18  C10  C11    0.00   0.0  0
 NVB  CONST_04  C16  C15  C13  C11    0.00   0.0  0
 NVB  CONST_05  C20  C15  C13  C11  180.00   0.0  0
 NVB  CONST_06  C18  C10  C11  C13    0.00   0.0  0
 NVB  CONST_07  C18  C16  C15  C13    0.00   0.0  0
 NVB  CONST_10  N22  C21  C20  C15    0.00   0.0  0
 NVB  CONST_11  C27  C21  C20  C15  180.00   0.0  0
 NVB  CONST_12  C30  C32  C20  C15  180.00   0.0  0
 NVB  CONST_15  C20  C15  C16  C18  180.00   0.0  0
 NVB  CONST_16  C23  N22  C21  C20  180.00   0.0  0
 NVB  CONST_17  N26  C27  C21  C20  180.00   0.0  0
 NVB  CONST_18  C28  C27  C21  C20    0.00   0.0  0
 NVB  CONST_19  C28  C30  C32  C20    0.00   0.0  0
 NVB  CONST_20  C30  C32  C20  C21    0.00   0.0  0
 NVB  CONST_21  C24  C23  N22  C21    0.00   0.0  0
 NVB  CONST_22  C34  C23  N22  C21  180.00   0.0  0
 NVB  CONST_23  C24  N26  C27  C21    0.00   0.0  0
 NVB  CONST_24  C30  C28  C27  C21    0.00   0.0  0
 NVB  CONST_25  C32  C20  C21  N22  180.00   0.0  0
 NVB  CONST_26  N26  C27  C21  N22    0.00   0.0  0
 NVB  CONST_27  C28  C27  C21  N22  180.00   0.0  0
 NVB  CONST_28  N26  C24  C23  N22    0.00   0.0  0
 NVB  CONST_29  C35  C34  C23  N22  180.00   0.0  0
 NVB  CONST_30  C40  C34  C23  N22    0.00   0.0  0
 NVB  CONST_31  C27  C21  N22  C23    0.00   0.0  0
 NVB  CONST_32  C27  N26  C24  C23    0.00   0.0  0
 NVB  CONST_33  C37  C35  C34  C23  180.00   0.0  0
 NVB  CONST_34  C39  C40  C34  C23  180.00   0.0  0
 NVB  CONST_35  C35  C34  C23  C24    0.00   0.0  0
 NVB  CONST_36  C40  C34  C23  C24  180.00   0.0  0
 NVB  CONST_37  C28  C27  N26  C24  180.00   0.0  0
 NVB  CONST_38  C34  C23  C24  N26  180.00   0.0  0
 NVB  CONST_39  C30  C28  C27  N26  180.00   0.0  0
 NVB  CONST_40  C32  C20  C21  C27    0.00   0.0  0
 NVB  CONST_41  C32  C30  C28  C27    0.00   0.0  0
 NVB  CONST_42  C38  C37  C35  C34    0.00   0.0  0
 NVB  CONST_43  C38  C39  C40  C34    0.00   0.0  0
 NVB  CONST_44  C39  C40  C34  C35    0.00   0.0  0
 NVB  CONST_45  C39  C38  C37  C35    0.00   0.0  0
 NVB  CONST_46  C40  C34  C35  C37    0.00   0.0  0
 NVB  CONST_47  C40  C39  C38  C37    0.00   0.0  0
 NVB  CONST_48  C13  C11  C10  S1   180.00   0.0  0
 NVB  CONST_49  C16  C18  C10  S1   180.00   0.0  0
 NVB  CONST_50  O52  C37  C35  C34  180.00   0.0  0
 NVB  CONST_51  O42  C39  C40  C34  180.00   0.0  0
 NVB  CONST_52  O47  C38  C37  C35  180.00   0.0  0
 NVB  CONST_53  O42  C39  C38  C37  180.00   0.0  0
 NVB  CONST_54  O52  C37  C38  C39  180.00   0.0  0
 NVB  CONST_55  O47  C38  C39  C40  180.00   0.0  0
 NVB  CONST_56  H13  C13  C11  C10  180.00   0.0  0
 NVB  CONST_57  H16  C16  C18  C10  180.00   0.0  0
 NVB  CONST_58  H18  C18  C10  C11  180.00   0.0  0
 NVB  CONST_59  H11  C11  C13  C15  180.00   0.0  0
 NVB  CONST_60  H32  C32  C20  C15    0.00   0.0  0
 NVB  CONST_61  H30  C30  C32  C20  180.00   0.0  0
 NVB  CONST_62  H28  C28  C27  C21  180.00   0.0  0
 NVB  CONST_63  H24  C24  C23  N22  180.00   0.0  0
 NVB  CONST_64  H35  C35  C34  C23    0.00   0.0  0
 NVB  CONST_65  H40  C40  C34  C23    0.00   0.0  0
 NVB  Var_01    C11  C10  S1   O2   -26.08  30.0  2
 NVB  Var_02    C10  S1   N4   C6    62.83  30.0  1
 NVB  Var_03    H53  C53  O52  C37  -60.93  30.0  3
 NVB  Var_04    H48  C48  O47  C38   60.11  30.0  3
 NVB  Var_05    H43  C43  O42  C39  179.70  30.0  3
 NVB  Var_06    H6   C6   N4   S1   175.32  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
 NVB  plan-1  S1   0.020
 NVB  plan-1  C10  0.020
 NVB  plan-1  C11  0.020
 NVB  plan-1  C13  0.020
 NVB  plan-1  C15  0.020
 NVB  plan-1  C16  0.020
 NVB  plan-1  C18  0.020
 NVB  plan-1  C20  0.020
 NVB  plan-1  H11  0.020
 NVB  plan-1  H13  0.020
 NVB  plan-1  H16  0.020
 NVB  plan-1  H18  0.020
 NVB  plan-2  C23  0.020
 NVB  plan-2  C34  0.020
 NVB  plan-2  C35  0.020
 NVB  plan-2  C37  0.020
 NVB  plan-2  C38  0.020
 NVB  plan-2  C39  0.020
 NVB  plan-2  C40  0.020
 NVB  plan-2  O42  0.020
 NVB  plan-2  O47  0.020
 NVB  plan-2  O52  0.020
 NVB  plan-2  H35  0.020
 NVB  plan-2  H40  0.020
 NVB  plan-3  C15  0.020
 NVB  plan-3  C20  0.020
 NVB  plan-3  C21  0.020
 NVB  plan-3  N22  0.020
 NVB  plan-3  C23  0.020
 NVB  plan-3  C24  0.020
 NVB  plan-3  N26  0.020
 NVB  plan-3  C27  0.020
 NVB  plan-3  C28  0.020
 NVB  plan-3  C30  0.020
 NVB  plan-3  C32  0.020
 NVB  plan-3  C34  0.020
 NVB  plan-3  H24  0.020
 NVB  plan-3  H28  0.020
 NVB  plan-3  H30  0.020
 NVB  plan-3  H32  0.020

