# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 16:20:24 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
#
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
 9KW  9KW  ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide  ligand  62  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9KW
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
 9KW  C4   C  CR66  0   0.384  -3.0695   0.1268   0.3521
 9KW  C14  C  CR16  0  -0.280   2.2556   1.8686   1.1557
 9KW  C5   C  CR16  0  -0.392  -2.1296  -0.8548   0.6403
 9KW  C6   C  CR6   0   0.283  -1.0368  -1.0807  -0.1837
 9KW  C11  C  CR6   0   0.240  -0.8949  -0.3203  -1.3450
 9KW  C7   C  CH2   0  -0.314  -0.5683  -3.4276   0.2089
 9KW  C8   C  CH2   0  -0.190   0.6081  -4.3816   0.3100
 9KW  C9   C  CH2   0  -0.188   1.9311  -2.7386   1.2967
 9KW  C10  C  CH2   0  -0.318   0.7945  -1.7393   1.2350
 9KW  C12  C  CR6   0  -0.204   2.1653   0.8360  -0.9864
 9KW  C13  C  CR16  0  -0.235   1.6266   1.7293  -0.0670
 9KW  N1   N  NR6   0  -0.576  -4.1525   0.3583   1.1972
 9KW  N2   N  NT    0  -0.533  -0.0595  -2.0660   0.0986
 9KW  C3   C  CH3   0  -0.566  -4.2722  -0.4179   2.4222
 9KW  N3   N  NC1   0  -0.795   0.1783  -0.5967  -2.2159
 9KW  N    N  NR6   0  -0.575  -3.8541   1.8682  -1.1320
 9KW  C    C  CH3   0  -0.568  -3.6574   2.6735  -2.3274
 9KW  C1   C  CR6   0   0.448  -4.9487   2.0923  -0.3648
 9KW  C15  C  CR6   0   0.079   3.4059   1.1455   1.4767
 9KW  C16  C  CH2   0  -0.500   4.0560   1.3536   2.8189
 9KW  C17  C  CH2   0  -0.449   5.0574   0.2647   3.1772
 9KW  C18  C  CH2   0  -0.446   5.9824  -0.0032   1.9995
 9KW  C19  C  CH2   0  -0.499   5.1852  -0.5437   0.8210
 9KW  C2   C  CR6   0   0.447  -5.1111   1.2692   0.9035
 9KW  C20  C  CR6   0   0.081   3.9425   0.2608   0.5358
 9KW  C21  C  CR16  0  -0.288   3.3069   0.1093  -0.6935
 9KW  C22  C  CR16  0  -0.385  -1.8452   0.6384  -1.6623
 9KW  C23  C  CR66  0   0.378  -2.9184   0.8862  -0.8162
 9KW  O1   O  O     0  -0.443  -6.0849   1.4776   1.5958
 9KW  O2   O  O2    0  -0.482   1.4502  -4.0605   1.3952
 9KW  O3   O  OS    0  -0.638   0.6417   1.7855  -2.8889
 9KW  O4   O  OS    0  -0.645   2.2610  -0.0566  -3.4519
 9KW  S    S  S     0   1.345   1.3385   0.5665  -2.5207
 9KW  H2   H  HCR6  0   0.292  -2.2297  -1.4651   1.5267
 9KW  H3   H  HCH2  0   0.256  -1.1502  -3.6721  -0.6812
 9KW  H4   H  HCH2  0   0.218  -1.2269  -3.5521   1.0817
 9KW  H5   H  HCH2  0   0.242   0.2490  -5.3998   0.4656
 9KW  H6   H  HCH2  0   0.207   1.1704  -4.3595  -0.6343
 9KW  H7   H  HCH2  0   0.202   2.5595  -2.6217   0.4015
 9KW  H8   H  HCH2  0   0.239   2.5540  -2.5492   2.1729
 9KW  H9   H  HCH2  0   0.221   0.2333  -1.7488   2.1819
 9KW  H10  H  HCH2  0   0.260   1.2005  -0.7358   1.1065
 9KW  H11  H  HCR6  0   0.281   0.7398   2.3063  -0.2914
 9KW  H12  H  HCH3  0   0.267  -3.3726  -0.3096   3.0256
 9KW  H13  H  HCH3  0   0.290  -5.1184  -0.0565   2.9928
 9KW  H14  H  HCH3  0   0.267  -4.4258  -1.4721   2.1947
 9KW  H15  H  HNC1  0   0.409   0.6233  -1.4770  -1.9502
 9KW  H16  H  HCH3  0   0.291  -4.4371   3.4225  -2.3876
 9KW  H17  H  HCH3  0   0.266  -2.6927   3.1772  -2.2864
 9KW  H18  H  HCH3  0   0.268  -3.7003   2.0527  -3.2212
 9KW  H19  H  HCH2  0   0.254   4.5649   2.3236   2.8052
 9KW  H20  H  HCH2  0   0.257   3.2820   1.4342   3.5855
 9KW  H21  H  HCH2  0   0.242   5.6241   0.5669   4.0593
 9KW  H22  H  HCH2  0   0.225   4.5301  -0.6568   3.4450
 9KW  H23  H  HCH2  0   0.226   6.4840   0.9259   1.7117
 9KW  H24  H  HCH2  0   0.242   6.7657  -0.7134   2.2691
 9KW  H25  H  HCH2  0   0.257   5.8043  -0.5802  -0.0780
 9KW  H26  H  HCH2  0   0.249   4.8937  -1.5796   1.0256
 9KW  H27  H  HCR6  0   0.278   3.7252  -0.5785  -1.4184
 9KW  H28  H  HCR6  0   0.300  -1.7491   1.1794  -2.5892
 9KW  O    O  O     0  -0.442  -5.8001   2.9162  -0.6221
 9KW  H1   H  HCR6  0   0.263   1.8428   2.5580   1.8824

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
 9KW  C9   O2   single    1.410  0.020  1.410
 9KW  C9   C10  single    1.515  0.020  1.515
 9KW  O2   C8   single    1.411  0.020  1.411
 9KW  C10  N2   single    1.459  0.020  1.459
 9KW  C8   C7   single    1.518  0.020  1.518
 9KW  N2   C7   single    1.458  0.020  1.458
 9KW  N2   C6   single    1.416  0.020  1.416
 9KW  C6   C5   aromatic  1.387  0.020  1.387
 9KW  C6   C11  aromatic  1.395  0.020  1.395
 9KW  C5   C4   aromatic  1.389  0.020  1.389
 9KW  C3   N1   single    1.455  0.020  1.455
 9KW  N3   C11  single    1.410  0.020  1.410
 9KW  N3   S    single    1.671  0.020  1.671
 9KW  C11  C22  aromatic  1.387  0.020  1.387
 9KW  C4   N1   single    1.393  0.020  1.393
 9KW  C4   C23  aromatic  1.402  0.020  1.402
 9KW  N1   C2   single    1.355  0.020  1.355
 9KW  C13  C14  aromatic  1.382  0.020  1.382
 9KW  C13  C12  aromatic  1.391  0.020  1.391
 9KW  O3   S    double    1.452  0.020  1.452
 9KW  C14  C15  aromatic  1.396  0.020  1.396
 9KW  S    C12  single    1.764  0.020  1.764
 9KW  S    O4   double    1.451  0.020  1.451
 9KW  C22  C23  aromatic  1.389  0.020  1.389
 9KW  C23  N    single    1.393  0.020  1.393
 9KW  C12  C21  aromatic  1.385  0.020  1.385
 9KW  C2   O1   double    1.213  0.020  1.213
 9KW  C2   C1   single    1.521  0.020  1.521
 9KW  C15  C16  single    1.506  0.020  1.506
 9KW  C15  C20  aromatic  1.399  0.020  1.399
 9KW  C16  C17  single    1.522  0.020  1.522
 9KW  N    C1   single    1.355  0.020  1.355
 9KW  N    C    single    1.455  0.020  1.455
 9KW  C1   O    double    1.212  0.020  1.212
 9KW  C21  C20  aromatic  1.392  0.020  1.392
 9KW  C20  C19  single    1.508  0.020  1.508
 9KW  C17  C18  single    1.521  0.020  1.521
 9KW  C19  C18  single    1.522  0.020  1.522
 9KW  C14  H1   single    0.930  0.020  1.080
 9KW  C5   H2   single    0.930  0.020  1.080
 9KW  C7   H3   single    0.970  0.020  1.090
 9KW  C7   H4   single    0.970  0.020  1.090
 9KW  C8   H5   single    0.970  0.020  1.090
 9KW  C8   H6   single    0.970  0.020  1.090
 9KW  C9   H7   single    0.970  0.020  1.090
 9KW  C9   H8   single    0.970  0.020  1.090
 9KW  C10  H9   single    0.970  0.020  1.090
 9KW  C10  H10  single    0.970  0.020  1.090
 9KW  C13  H11  single    0.930  0.020  1.080
 9KW  C3   H12  single    0.970  0.020  1.090
 9KW  C3   H13  single    0.970  0.020  1.090
 9KW  C3   H14  single    0.970  0.020  1.090
 9KW  N3   H15  single    0.890  0.020  1.040
 9KW  C    H16  single    0.970  0.020  1.090
 9KW  C    H17  single    0.970  0.020  1.090
 9KW  C    H18  single    0.970  0.020  1.090
 9KW  C16  H19  single    0.970  0.020  1.090
 9KW  C16  H20  single    0.970  0.020  1.090
 9KW  C17  H21  single    0.970  0.020  1.090
 9KW  C17  H22  single    0.970  0.020  1.090
 9KW  C18  H23  single    0.970  0.020  1.090
 9KW  C18  H24  single    0.970  0.020  1.090
 9KW  C19  H25  single    0.970  0.020  1.090
 9KW  C19  H26  single    0.970  0.020  1.090
 9KW  C21  H27  single    0.930  0.020  1.080
 9KW  C22  H28  single    0.930  0.020  1.080

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
 9KW  C23  C4   N1   119.97  3.000
 9KW  C23  C4   C5   118.87  3.000
 9KW  N1   C4   C5   121.17  3.000
 9KW  H1   C14  C15  119.29  3.000
 9KW  H1   C14  C13  118.96  3.000
 9KW  C15  C14  C13  121.75  3.000
 9KW  H2   C5   C6   117.91  3.000
 9KW  H2   C5   C4   120.43  3.000
 9KW  C6   C5   C4   121.66  3.000
 9KW  N2   C6   C11  118.35  3.000
 9KW  C11  C6   C5   119.06  3.000
 9KW  N2   C6   C5   122.59  3.000
 9KW  C22  C11  N3   121.06  3.000
 9KW  C22  C11  C6   119.84  3.000
 9KW  N3   C11  C6   119.00  3.000
 9KW  H4   C7   H3   107.60  3.000
 9KW  H4   C7   N2   112.00  3.000
 9KW  H3   C7   N2   109.49  3.000
 9KW  H4   C7   C8   109.87  3.000
 9KW  H3   C7   C8   109.08  3.000
 9KW  N2   C7   C8   108.76  3.000
 9KW  H6   C8   H5   108.04  3.000
 9KW  H6   C8   O2   110.54  3.000
 9KW  H5   C8   O2   107.42  3.000
 9KW  H6   C8   C7   109.06  3.000
 9KW  H5   C8   C7   109.94  3.000
 9KW  O2   C8   C7   111.77  3.000
 9KW  H8   C9   H7   107.99  3.000
 9KW  H8   C9   O2   107.53  3.000
 9KW  H7   C9   O2   110.57  3.000
 9KW  H8   C9   C10  110.27  3.000
 9KW  H7   C9   C10  108.99  3.000
 9KW  O2   C9   C10  111.43  3.000
 9KW  H10  C10  H9   107.41  3.000
 9KW  H10  C10  N2   109.41  3.000
 9KW  H9   C10  N2   111.70  3.000
 9KW  H10  C10  C9   109.43  3.000
 9KW  H9   C10  C9   109.99  3.000
 9KW  N2   C10  C9   108.87  3.000
 9KW  S    C12  C21  119.36  3.000
 9KW  C21  C12  C13  121.11  3.000
 9KW  S    C12  C13  119.46  3.000
 9KW  H11  C13  C12  121.55  3.000
 9KW  H11  C13  C14  120.20  3.000
 9KW  C12  C13  C14  118.25  3.000
 9KW  C2   N1   C3   118.88  3.000
 9KW  C2   N1   C4   122.03  3.000
 9KW  C3   N1   C4   119.08  3.000
 9KW  C10  N2   C7   110.77  3.000
 9KW  C7   N2   C6   115.10  3.000
 9KW  C10  N2   C6   113.80  3.000
 9KW  H14  C3   H13  108.83  3.000
 9KW  H14  C3   H12  109.18  3.000
 9KW  H13  C3   H12  108.70  3.000
 9KW  H14  C3   N1   110.60  3.000
 9KW  H13  C3   N1   109.27  3.000
 9KW  H12  C3   N1   110.22  3.000
 9KW  H15  N3   S    110.18  3.000
 9KW  H15  N3   C11  109.87  3.000
 9KW  S    N3   C11  120.33  3.000
 9KW  C23  N    C1   122.06  3.000
 9KW  C1   N    C    118.87  3.000
 9KW  C23  N    C    119.07  3.000
 9KW  H18  C    H17  109.23  3.000
 9KW  H18  C    H16  108.69  3.000
 9KW  H17  C    H16  108.67  3.000
 9KW  H18  C    N    110.70  3.000
 9KW  H17  C    N    110.17  3.000
 9KW  H16  C    N    109.35  3.000
 9KW  C2   C1   O    118.02  3.000
 9KW  O    C1   N    124.01  3.000
 9KW  C2   C1   N    117.97  3.000
 9KW  C20  C15  C16  121.42  3.000
 9KW  C20  C15  C14  119.28  3.000
 9KW  C16  C15  C14  119.28  3.000
 9KW  H20  C16  H19  105.82  3.000
 9KW  H20  C16  C17  110.72  3.000
 9KW  H19  C16  C17  109.32  3.000
 9KW  H20  C16  C15  109.26  3.000
 9KW  H19  C16  C15  108.17  3.000
 9KW  C17  C16  C15  113.27  3.000
 9KW  H22  C17  H21  106.59  3.000
 9KW  H22  C17  C18  109.51  3.000
 9KW  H21  C17  C18  111.03  3.000
 9KW  H22  C17  C16  110.05  3.000
 9KW  H21  C17  C16  109.50  3.000
 9KW  C18  C17  C16  110.11  3.000
 9KW  H24  C18  H23  106.77  3.000
 9KW  H24  C18  C19  109.65  3.000
 9KW  H23  C18  C19  109.75  3.000
 9KW  H24  C18  C17  111.09  3.000
 9KW  H23  C18  C17  109.44  3.000
 9KW  C19  C18  C17  110.09  3.000
 9KW  H26  C19  H25  105.84  3.000
 9KW  H26  C19  C20  108.70  3.000
 9KW  H25  C19  C20  109.23  3.000
 9KW  H26  C19  C18  109.30  3.000
 9KW  H25  C19  C18  110.63  3.000
 9KW  C20  C19  C18  112.88  3.000
 9KW  O1   C2   C1   117.96  3.000
 9KW  C1   C2   N1   117.98  3.000
 9KW  O1   C2   N1   124.05  3.000
 9KW  C21  C20  C19  119.03  3.000
 9KW  C19  C20  C15  121.78  3.000
 9KW  C21  C20  C15  119.19  3.000
 9KW  H27  C21  C20  118.93  3.000
 9KW  H27  C21  C12  120.66  3.000
 9KW  C20  C21  C12  120.41  3.000
 9KW  H28  C22  C23  120.22  3.000
 9KW  H28  C22  C11  118.87  3.000
 9KW  C23  C22  C11  120.90  3.000
 9KW  C22  C23  N    120.45  3.000
 9KW  N    C23  C4   119.91  3.000
 9KW  C22  C23  C4   119.63  3.000
 9KW  C9   O2   C8   111.30  3.000
 9KW  O4   S    O3   120.20  3.000
 9KW  O4   S    N3   105.04  3.000
 9KW  O3   S    N3   107.31  3.000
 9KW  O4   S    C12  109.01  3.000
 9KW  O3   S    C12  108.50  3.000
 9KW  N3   S    C12  105.85  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
 9KW  CONST_01  C11  C6   C5   C4      0.00   0.0  0
 9KW  CONST_02  C11  C22  C23  C4      0.00   0.0  0
 9KW  CONST_03  C21  C12  C13  C14     0.00   0.0  0
 9KW  CONST_04  C21  C20  C15  C14     0.00   0.0  0
 9KW  CONST_05  C22  C11  C6   C5      0.00   0.0  0
 9KW  CONST_06  C22  C23  C4   C5      0.00   0.0  0
 9KW  CONST_07  C23  C4   C5   C6      0.00   0.0  0
 9KW  CONST_08  C23  C22  C11  C6      0.00   0.0  0
 9KW  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 9KW  CONST_10  C15  C20  C21  C12     0.00   0.0  0
 9KW  CONST_11  C20  C15  C14  C13     0.00   0.0  0
 9KW  CONST_12  C20  C21  C12  C13     0.00   0.0  0
 9KW  CONST_13  N2   C6   C5   C4    180.00   0.0  0
 9KW  CONST_14  C22  C11  C6   N2    180.00   0.0  0
 9KW  CONST_15  C1   C2   N1   C4      0.00   0.0  0
 9KW  CONST_16  C23  N    C1   C2      0.00   0.0  0
 9KW  CONST_17  S    C12  C13  C14   180.00   0.0  0
 9KW  CONST_18  N3   C11  C6   C5    180.00   0.0  0
 9KW  CONST_19  N3   C11  C6   N2      0.00   0.0  0
 9KW  CONST_20  C23  C22  C11  N3    180.00   0.0  0
 9KW  CONST_21  S    C12  C21  C20   180.00   0.0  0
 9KW  CONST_22  O1   C2   N1   C4    180.00   0.0  0
 9KW  CONST_23  C1   C2   N1   C3    180.00   0.0  0
 9KW  CONST_24  C2   C1   N    C     180.00   0.0  0
 9KW  CONST_25  C23  N    C1   O     180.00   0.0  0
 9KW  CONST_26  H28  C22  C23  C4    180.00   0.0  0
 9KW  CONST_27  H2   C5   C6   C11   180.00   0.0  0
 9KW  CONST_28  H1   C14  C13  C12   180.00   0.0  0
 9KW  CONST_29  H27  C21  C12  C13   180.00   0.0  0
 9KW  CONST_30  H11  C13  C14  C15   180.00   0.0  0
 9KW  CONST_33  O1   C2   N1   C3      0.00   0.0  0
 9KW  CONST_34  O    C1   N    C       0.00   0.0  0
 9KW  CONST_35  H15  N3   C11  C6      0.00   0.0  0
 9KW  Var_01    C17  C16  C15  C14   164.87  30.0  1
 9KW  Var_02    C10  N2   C6   C5    -70.66  30.0  3
 9KW  Var_03    C9   C10  N2   C6   -170.72  30.0  1
 9KW  Var_04    C8   C7   N2   C6    171.89  30.0  1
 9KW  Var_05    C10  C9   O2   C8     57.82  30.0  1
 9KW  Var_06    O2   C9   C10  N2    -57.49  30.0  1
 9KW  Var_07    O2   C8   C7   N2     56.76  30.0  1
 9KW  Var_08    C18  C17  C16  C15    47.06  30.0  1
 9KW  Var_09    C18  C19  C20  C15   -16.94  30.0  1
 9KW  Var_10    C19  C18  C17  C16   -63.69  30.0  1
 9KW  Var_11    C20  C19  C18  C17    47.71  30.0  1
 9KW  Var_12    H5   C8   O2   C9   -178.22  30.0  1
 9KW  Var_13    C12  S    N3   C11    65.18  30.0  3
 9KW  Var_14    N3   S    C12  C13   -84.74  30.0  1
 9KW  Var_15    H12  C3   N1   C4     56.08  30.0  3
 9KW  Var_16    H16  C    N    C1      3.93  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
 9KW  plan-1  C4   0.020
 9KW  plan-1  C5   0.020
 9KW  plan-1  C6   0.020
 9KW  plan-1  C11  0.020
 9KW  plan-1  N1   0.020
 9KW  plan-1  N2   0.020
 9KW  plan-1  C3   0.020
 9KW  plan-1  N3   0.020
 9KW  plan-1  N    0.020
 9KW  plan-1  C    0.020
 9KW  plan-1  C1   0.020
 9KW  plan-1  C2   0.020
 9KW  plan-1  C22  0.020
 9KW  plan-1  C23  0.020
 9KW  plan-1  O1   0.020
 9KW  plan-1  H2   0.020
 9KW  plan-1  H28  0.020
 9KW  plan-1  O    0.020
 9KW  plan-2  C14  0.020
 9KW  plan-2  C12  0.020
 9KW  plan-2  C13  0.020
 9KW  plan-2  C15  0.020
 9KW  plan-2  C16  0.020
 9KW  plan-2  C19  0.020
 9KW  plan-2  C20  0.020
 9KW  plan-2  C21  0.020
 9KW  plan-2  S    0.020
 9KW  plan-2  H11  0.020
 9KW  plan-2  H27  0.020
 9KW  plan-2  H1   0.020
 9KW  plan-3  C11  0.020
 9KW  plan-3  N3   0.020
 9KW  plan-3  S    0.020
 9KW  plan-3  H15  0.020

