# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 21:23:06 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-(3-methoxyphenyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)N(C)[S](=O)(=O)c2ccc3NC(=O)C(=O)Nc3c2
#
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
 6E9  6E9  N-(3-methoxyphenyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide  ligand  40  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6E9
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
 6E9  N1   N  NR16  0  -0.726  -4.8709   0.8981  -0.3084
 6E9  C2   C  CR16  0  -0.359   3.9074  -0.1104   0.6326
 6E9  C4   C  CR6   0  -0.215  -0.8683  -0.1099  -0.4839
 6E9  C5   C  CR16  0  -0.221  -1.2441   1.1997  -0.7660
 6E9  C6   C  CR16  0  -0.320  -2.5781   1.5418  -0.7051
 6E9  C7   C  CR66  0   0.381  -3.5306   0.5835  -0.3708
 6E9  C8   C  CR6   0   0.431  -5.8640   0.0329   0.0089
 6E9  C9   C  CR6   0   0.428  -5.4363  -1.3940   0.3265
 6E9  C10  C  CR66  0   0.386  -3.1393  -0.7249  -0.0890
 6E9  C11  C  CR16  0  -0.314  -1.7985  -1.0764  -0.1484
 6E9  C12  C  CH3   0  -0.537   1.1640  -0.0369   1.9603
 6E9  C13  C  CR16  0  -0.286   3.1139   2.0517  -0.0888
 6E9  C14  C  CR16  0  -0.245   4.4254   2.4489  -0.2831
 6E9  C15  C  CR16  0  -0.379   5.4858   1.5882  -0.0234
 6E9  O1   O  OS    0  -0.642   0.9650  -1.9731  -0.3496
 6E9  S    S  S     0   1.358   0.8375  -0.5461  -0.6182
 6E9  O4   O  OS    0  -0.641   1.3671  -0.0243  -1.8659
 6E9  N    N  N     0  -0.664   1.5097   0.3688   0.5998
 6E9  C3   C  CR6   0   0.307   2.8660   0.7650   0.3729
 6E9  C1   C  CR6   0   0.392   5.2279   0.3001   0.4407
 6E9  O    O  O2    0  -0.471   6.1751  -0.6107   0.7244
 6E9  C    C  CH3   0  -0.438   7.5305  -0.2656   0.5128
 6E9  O3   O  O     0  -0.423  -7.0329   0.3387   0.0502
 6E9  N2   N  NR16  0  -0.730  -4.1109  -1.6496   0.2471
 6E9  O2   O  O     0  -0.428  -6.2668  -2.2206   0.6282
 6E9  H1   H  HNR6  0   0.433  -5.1487   1.8478  -0.5260
 6E9  H2   H  HCR6  0   0.273   3.7116  -1.1147   0.9897
 6E9  H3   H  HCR6  0   0.290  -0.5098   1.9504  -1.0238
 6E9  H4   H  HCR6  0   0.299  -2.8906   2.5545  -0.9227
 6E9  H5   H  HCR6  0   0.309  -1.4996  -2.0919   0.0763
 6E9  H6   H  HCH3  0   0.249   1.6535  -0.9602   2.2734
 6E9  H7   H  HCH3  0   0.272   1.4589   0.7645   2.6333
 6E9  H8   H  HCH3  0   0.264   0.0855  -0.1618   2.0512
 6E9  H9   H  HCR6  0   0.260   2.2903   2.7252  -0.2829
 6E9  H10  H  HCR6  0   0.266   4.6385   3.4474  -0.6411
 6E9  H11  H  HCR6  0   0.285   6.4960   1.9377  -0.1851
 6E9  H12  H  HCH3  0   0.231   7.7300  -0.0220  -0.5338
 6E9  H13  H  HCH3  0   0.230   7.8391   0.5767   1.1370
 6E9  H14  H  HCH3  0   0.262   8.1174  -1.1382   0.7879
 6E9  H15  H  HNR6  0   0.433  -3.8164  -2.5952   0.4597

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
 6E9  C    O    single    1.415  0.020  1.415
 6E9  O    C1   single    1.344  0.020  1.344
 6E9  C1   C15  aromatic  1.393  0.020  1.393
 6E9  C1   C2   aromatic  1.396  0.020  1.396
 6E9  C15  C14  aromatic  1.390  0.020  1.390
 6E9  C2   C3   aromatic  1.385  0.020  1.385
 6E9  C14  C13  aromatic  1.384  0.020  1.384
 6E9  C3   C13  aromatic  1.389  0.020  1.389
 6E9  C3   N    single    1.431  0.020  1.431
 6E9  O4   S    double    1.452  0.020  1.452
 6E9  N    S    single    1.665  0.020  1.665
 6E9  N    C12  single    1.461  0.020  1.461
 6E9  O1   S    double    1.458  0.020  1.458
 6E9  S    C4   single    1.766  0.020  1.766
 6E9  C4   C5   aromatic  1.391  0.020  1.391
 6E9  C4   C11  aromatic  1.383  0.020  1.383
 6E9  C5   C6   aromatic  1.378  0.020  1.378
 6E9  C11  C10  aromatic  1.387  0.020  1.387
 6E9  C6   C7   aromatic  1.392  0.020  1.392
 6E9  C10  C7   aromatic  1.394  0.020  1.394
 6E9  C10  N2   single    1.383  0.020  1.383
 6E9  C7   N1   single    1.378  0.020  1.378
 6E9  N2   C9   single    1.352  0.020  1.352
 6E9  N1   C8   single    1.355  0.020  1.355
 6E9  C9   C8   single    1.523  0.020  1.523
 6E9  C9   O2   double    1.210  0.020  1.210
 6E9  C8   O3   double    1.209  0.020  1.209
 6E9  N1   H1   single    0.860  0.020  1.020
 6E9  C2   H2   single    0.930  0.020  1.080
 6E9  C5   H3   single    0.930  0.020  1.080
 6E9  C6   H4   single    0.930  0.020  1.080
 6E9  C11  H5   single    0.930  0.020  1.080
 6E9  C12  H6   single    0.970  0.020  1.090
 6E9  C12  H7   single    0.970  0.020  1.090
 6E9  C12  H8   single    0.970  0.020  1.090
 6E9  C13  H9   single    0.930  0.020  1.080
 6E9  C14  H10  single    0.930  0.020  1.080
 6E9  C15  H11  single    0.930  0.020  1.080
 6E9  C    H12  single    0.970  0.020  1.090
 6E9  C    H13  single    0.970  0.020  1.090
 6E9  C    H14  single    0.970  0.020  1.090
 6E9  N2   H15  single    0.860  0.020  1.020

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
 6E9  H1   N1   C8   116.61  3.000
 6E9  H1   N1   C7   118.10  3.000
 6E9  C8   N1   C7   125.29  3.000
 6E9  H2   C2   C1   119.26  3.000
 6E9  H2   C2   C3   120.77  3.000
 6E9  C1   C2   C3   119.97  3.000
 6E9  S    C4   C11  119.71  3.000
 6E9  C11  C4   C5   121.70  3.000
 6E9  S    C4   C5   118.56  3.000
 6E9  H3   C5   C6   119.70  3.000
 6E9  H3   C5   C4   121.22  3.000
 6E9  C6   C5   C4   119.08  3.000
 6E9  H4   C6   C7   119.68  3.000
 6E9  H4   C6   C5   120.19  3.000
 6E9  C7   C6   C5   120.13  3.000
 6E9  C10  C7   C6   120.17  3.000
 6E9  C10  C7   N1   118.55  3.000
 6E9  C6   C7   N1   121.28  3.000
 6E9  O3   C8   C9   120.09  3.000
 6E9  O3   C8   N1   123.72  3.000
 6E9  C9   C8   N1   116.19  3.000
 6E9  O2   C9   N2   123.93  3.000
 6E9  O2   C9   C8   119.96  3.000
 6E9  N2   C9   C8   116.11  3.000
 6E9  N2   C10  C11  121.33  3.000
 6E9  N2   C10  C7   118.65  3.000
 6E9  C11  C10  C7   120.02  3.000
 6E9  H5   C11  C10  119.72  3.000
 6E9  H5   C11  C4   121.37  3.000
 6E9  C10  C11  C4   118.91  3.000
 6E9  H8   C12  H7   107.53  3.000
 6E9  H8   C12  H6   108.86  3.000
 6E9  H7   C12  H6   108.93  3.000
 6E9  H8   C12  N    110.11  3.000
 6E9  H7   C12  N    107.91  3.000
 6E9  H6   C12  N    113.33  3.000
 6E9  H9   C13  C3   120.04  3.000
 6E9  H9   C13  C14  121.18  3.000
 6E9  C3   C13  C14  118.78  3.000
 6E9  H10  C14  C15  118.88  3.000
 6E9  H10  C14  C13  119.86  3.000
 6E9  C15  C14  C13  121.26  3.000
 6E9  H11  C15  C1   121.45  3.000
 6E9  H11  C15  C14  118.99  3.000
 6E9  C1   C15  C14  119.56  3.000
 6E9  N    S    O4   106.49  3.000
 6E9  N    S    O1   111.58  3.000
 6E9  O4   S    O1   118.57  3.000
 6E9  O1   S    C4   108.20  3.000
 6E9  N    S    C4   101.45  3.000
 6E9  O4   S    C4   109.19  3.000
 6E9  C3   N    S    114.76  3.000
 6E9  S    N    C12  115.66  3.000
 6E9  C3   N    C12  116.66  3.000
 6E9  N    C3   C13  118.57  3.000
 6E9  N    C3   C2   120.52  3.000
 6E9  C13  C3   C2   120.90  3.000
 6E9  O    C1   C15  124.49  3.000
 6E9  C15  C1   C2   119.52  3.000
 6E9  O    C1   C2   115.99  3.000
 6E9  C    O    C1   118.57  3.000
 6E9  H14  C    H13  108.76  3.000
 6E9  H14  C    H12  108.83  3.000
 6E9  H13  C    H12  108.88  3.000
 6E9  H14  C    O    106.48  3.000
 6E9  H13  C    O    111.91  3.000
 6E9  H12  C    O    111.87  3.000
 6E9  H15  N2   C10  118.10  3.000
 6E9  H15  N2   C9   116.69  3.000
 6E9  C10  N2   C9   125.21  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
 6E9  CONST_01  C14  C15  C1   C2      0.00   0.0  0
 6E9  CONST_02  C14  C13  C3   C2      0.00   0.0  0
 6E9  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 6E9  CONST_04  C7   C10  C11  C4      0.00   0.0  0
 6E9  CONST_05  C10  C11  C4   C5      0.00   0.0  0
 6E9  CONST_06  C10  C7   C6   C5      0.00   0.0  0
 6E9  CONST_07  C11  C4   C5   C6      0.00   0.0  0
 6E9  CONST_08  C11  C10  C7   C6      0.00   0.0  0
 6E9  CONST_09  C1   C15  C14  C13     0.00   0.0  0
 6E9  CONST_10  C1   C2   C3   C13     0.00   0.0  0
 6E9  CONST_11  C3   C2   C1   C15     0.00   0.0  0
 6E9  CONST_12  C3   C13  C14  C15     0.00   0.0  0
 6E9  CONST_13  C9   C8   N1   C7      0.00   0.0  0
 6E9  CONST_14  C10  N2   C9   C8      0.00   0.0  0
 6E9  CONST_15  S    C4   C5   C6    180.00   0.0  0
 6E9  CONST_16  S    C4   C11  C10   180.00   0.0  0
 6E9  CONST_17  O    C1   C15  C14   180.00   0.0  0
 6E9  CONST_18  N    C3   C13  C14   180.00   0.0  0
 6E9  CONST_19  C1   C2   C3   N     180.00   0.0  0
 6E9  CONST_20  O    C1   C2   C3    180.00   0.0  0
 6E9  CONST_21  O3   C8   N1   C7    180.00   0.0  0
 6E9  CONST_22  O2   C9   N2   C10   180.00   0.0  0
 6E9  CONST_23  H4   C6   C7   N1      0.00   0.0  0
 6E9  CONST_24  H11  C15  C1   C2    180.00   0.0  0
 6E9  CONST_25  H9   C13  C3   C2    180.00   0.0  0
 6E9  CONST_26  H5   C11  C4   C5    180.00   0.0  0
 6E9  CONST_27  H3   C5   C6   C7    180.00   0.0  0
 6E9  CONST_28  H2   C2   C3   C13   180.00   0.0  0
 6E9  CONST_29  H10  C14  C13  C3    180.00   0.0  0
 6E9  CONST_30  H15  N2   C9   C8    180.00   0.0  0
 6E9  CONST_31  H1   N1   C8   C9    180.00   0.0  0
 6E9  Var_01    C3   N    S    C4   -150.68  30.0  1
 6E9  Var_02    O4   S    C4   C5    -46.49  30.0  3
 6E9  Var_03    H6   C12  N    C3    -66.81  30.0  3
 6E9  Var_04    H12  C    O    C1    -60.39  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
 6E9  plan-1  C2   0.020
 6E9  plan-1  C13  0.020
 6E9  plan-1  C14  0.020
 6E9  plan-1  C15  0.020
 6E9  plan-1  N    0.020
 6E9  plan-1  C3   0.020
 6E9  plan-1  C1   0.020
 6E9  plan-1  O    0.020
 6E9  plan-1  H2   0.020
 6E9  plan-1  H9   0.020
 6E9  plan-1  H10  0.020
 6E9  plan-1  H11  0.020
 6E9  plan-2  N1   0.020
 6E9  plan-2  C4   0.020
 6E9  plan-2  C5   0.020
 6E9  plan-2  C6   0.020
 6E9  plan-2  C7   0.020
 6E9  plan-2  C8   0.020
 6E9  plan-2  C9   0.020
 6E9  plan-2  C10  0.020
 6E9  plan-2  C11  0.020
 6E9  plan-2  S    0.020
 6E9  plan-2  O3   0.020
 6E9  plan-2  N2   0.020
 6E9  plan-2  O2   0.020
 6E9  plan-2  H1   0.020
 6E9  plan-2  H3   0.020
 6E9  plan-2  H4   0.020
 6E9  plan-2  H5   0.020
 6E9  plan-2  H15  0.020
 6E9  plan-3  C12  0.020
 6E9  plan-3  S    0.020
 6E9  plan-3  N    0.020
 6E9  plan-3  C3   0.020

