# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:15:19 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
#
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
 1W7  1W7  N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide  ligand  44  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1W7
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
 1W7  C1   C  CR6   0   0.363   3.4167  -0.0472  -0.5968
 1W7  C2   C  CR6   0   0.085   2.9147   0.4430   0.6140
 1W7  C3   C  CR16  0  -0.332   2.7339   0.2263  -1.7796
 1W7  C4   C  CR16  0  -0.261   1.5709   0.9800  -1.7647
 1W7  C5   C  CR6   0   0.281   1.0610   1.4508  -0.5642
 1W7  C7   C  CR16  0  -0.368   1.7381   1.1704   0.6189
 1W7  C9   C  CH2   0  -0.493   3.6807   0.1353   1.8610
 1W7  C10  C  CR16  0  -0.290  -5.5405  -0.3049   1.0039
 1W7  C11  C  CR6   0   0.091  -5.5939  -1.5945   0.4807
 1W7  C12  C  CH2   0  -0.584   4.2340  -1.2750   1.7568
 1W7  C13  C  C     0   0.528   5.0456  -1.4683   0.5017
 1W7  C15  C  CH2   0  -0.711  -1.8538   0.5198   0.7784
 1W7  C16  C  CR6   0   0.102  -3.1514  -0.2183   0.6906
 1W7  C17  C  CR16  0  -0.266  -3.1974  -1.5038   0.1581
 1W7  C18  C  CR16  0  -0.264  -4.3372   0.3779   1.1057
 1W7  C19  C  CR16  0  -0.282  -4.4013  -2.1815   0.0593
 1W7  N1   N  NC1   0  -0.818  -0.1258   2.2294  -0.5553
 1W7  N2   N  NT    0  -0.573   4.6130  -0.7838  -0.6028
 1W7  O1   O  OS    0  -0.648  -1.4902   0.5528  -1.8398
 1W7  O2   O  O     0  -0.470   6.0174  -2.2013   0.4621
 1W7  O3   O  OS    0  -0.659  -2.5908   2.5401  -0.7660
 1W7  S1   S  S     0   1.336  -1.5994   1.4784  -0.7260
 1W7  H1   H  HCR6  0   0.283   3.0956  -0.1397  -2.7300
 1W7  H2   H  HCR6  0   0.268   1.0676   1.2011  -2.6951
 1W7  H3   H  HCR6  0   0.267   1.3475   1.5320   1.5637
 1W7  H4   H  HCH3  0   0.274   6.3480  -1.2560  -1.6540
 1W7  H5   H  HCH3  0   0.249   4.8608  -1.6943  -2.4979
 1W7  H6   H  HCH3  0   0.255   5.3570   0.0032  -2.3875
 1W7  H7   H  HCH2  0   0.265   4.5014   0.8506   1.9790
 1W7  H8   H  HCH2  0   0.271   3.0459   0.2342   2.7414
 1W7  H9   H  HCR6  0   0.251  -6.4537   0.1758   1.3341
 1W7  H10  H  HCH2  0   0.281   4.8618  -1.5278   2.6099
 1W7  H11  H  HCH2  0   0.281   3.4092  -1.9956   1.7362
 1W7  H12  H  HCH2  0   0.324  -1.8283   1.2288   1.6072
 1W7  H13  H  HCH2  0   0.320  -1.0027  -0.1572   0.8706
 1W7  H14  H  HCR6  0   0.254  -2.2835  -1.9816  -0.1735
 1W7  H15  H  HCR6  0   0.255  -4.3236   1.3784   1.5203
 1W7  H16  H  HCR6  0   0.251  -4.4152  -3.1826  -0.3555
 1W7  H17  H  HNC1  0   0.422  -0.1576   2.9611   0.1477
 1W7  H18  H  HCH3  0   0.250  -6.9765  -3.0685   1.2078
 1W7  H19  H  HCH3  0   0.245  -7.7470  -1.6788   0.4540
 1W7  H20  H  HCH3  0   0.246  -6.9604  -2.9068  -0.5396
 1W7  C8   C  CH3   0  -0.556   5.3288  -0.9460  -1.8560
 1W7  C20  C  CH3   0  -0.722  -6.8890  -2.3469   0.3930

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
 1W7  O2   C13  double    1.218  0.020  1.218
 1W7  C8   N2   single    1.452  0.020  1.452
 1W7  C13  N2   single    1.370  0.020  1.370
 1W7  C13  C12  single    1.507  0.020  1.507
 1W7  N2   C1   single    1.405  0.020  1.405
 1W7  C12  C9   single    1.519  0.020  1.519
 1W7  C1   C3   aromatic  1.393  0.020  1.393
 1W7  C1   C2   aromatic  1.399  0.020  1.399
 1W7  C3   C4   aromatic  1.386  0.020  1.386
 1W7  C9   C2   single    1.495  0.020  1.495
 1W7  C2   C7   aromatic  1.383  0.020  1.383
 1W7  C4   C5   aromatic  1.387  0.020  1.387
 1W7  C7   C5   aromatic  1.392  0.020  1.392
 1W7  C5   N1   single    1.419  0.020  1.419
 1W7  C20  C11  single    1.500  0.020  1.500
 1W7  N1   S1   single    1.663  0.020  1.663
 1W7  C11  C19  aromatic  1.394  0.020  1.394
 1W7  C11  C10  aromatic  1.393  0.020  1.393
 1W7  C19  C17  aromatic  1.385  0.020  1.385
 1W7  O3   S1   double    1.453  0.020  1.453
 1W7  C10  C18  aromatic  1.387  0.020  1.387
 1W7  C17  C16  aromatic  1.392  0.020  1.392
 1W7  S1   O1   double    1.452  0.020  1.452
 1W7  S1   C15  single    1.802  0.020  1.802
 1W7  C18  C16  aromatic  1.391  0.020  1.391
 1W7  C16  C15  single    1.495  0.020  1.495
 1W7  C3   H1   single    0.930  0.020  1.080
 1W7  C4   H2   single    0.930  0.020  1.080
 1W7  C7   H3   single    0.930  0.020  1.080
 1W7  C8   H4   single    0.970  0.020  1.090
 1W7  C8   H5   single    0.970  0.020  1.090
 1W7  C8   H6   single    0.970  0.020  1.090
 1W7  C9   H7   single    0.970  0.020  1.090
 1W7  C9   H8   single    0.970  0.020  1.090
 1W7  C10  H9   single    0.930  0.020  1.080
 1W7  C12  H10  single    0.970  0.020  1.090
 1W7  C12  H11  single    0.970  0.020  1.090
 1W7  C15  H12  single    0.970  0.020  1.090
 1W7  C15  H13  single    0.970  0.020  1.090
 1W7  C17  H14  single    0.930  0.020  1.080
 1W7  C18  H15  single    0.930  0.020  1.080
 1W7  C19  H16  single    0.930  0.020  1.080
 1W7  N1   H17  single    0.890  0.020  1.040
 1W7  C20  H18  single    0.970  0.020  1.090
 1W7  C20  H19  single    0.970  0.020  1.090
 1W7  C20  H20  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
 1W7  N2   C1   C3   121.11  3.000
 1W7  C3   C1   C2   119.35  3.000
 1W7  N2   C1   C2   119.53  3.000
 1W7  C9   C2   C7   122.75  3.000
 1W7  C7   C2   C1   119.50  3.000
 1W7  C9   C2   C1   117.75  3.000
 1W7  H1   C3   C4   118.32  3.000
 1W7  H1   C3   C1   121.08  3.000
 1W7  C4   C3   C1   120.60  3.000
 1W7  H2   C4   C5   120.31  3.000
 1W7  H2   C4   C3   119.52  3.000
 1W7  C5   C4   C3   120.17  3.000
 1W7  N1   C5   C7   120.79  3.000
 1W7  N1   C5   C4   119.95  3.000
 1W7  C7   C5   C4   119.25  3.000
 1W7  H3   C7   C5   119.89  3.000
 1W7  H3   C7   C2   119.00  3.000
 1W7  C5   C7   C2   121.12  3.000
 1W7  H8   C9   H7   106.87  3.000
 1W7  H8   C9   C12  110.60  3.000
 1W7  H7   C9   C12  109.94  3.000
 1W7  H8   C9   C2   110.89  3.000
 1W7  H7   C9   C2   109.83  3.000
 1W7  C12  C9   C2   108.69  3.000
 1W7  H9   C10  C18  119.37  3.000
 1W7  H9   C10  C11  119.53  3.000
 1W7  C18  C10  C11  121.10  3.000
 1W7  C20  C11  C19  120.63  3.000
 1W7  C19  C11  C10  118.07  3.000
 1W7  C20  C11  C10  121.29  3.000
 1W7  H11  C12  H10  107.23  3.000
 1W7  H11  C12  C13  107.78  3.000
 1W7  H10  C12  C13  108.19  3.000
 1W7  H11  C12  C9   109.74  3.000
 1W7  H10  C12  C9   111.83  3.000
 1W7  C13  C12  C9   111.87  3.000
 1W7  O2   C13  N2   121.77  3.000
 1W7  N2   C13  C12  115.94  3.000
 1W7  O2   C13  C12  122.28  3.000
 1W7  H13  C15  H12  108.70  3.000
 1W7  H13  C15  S1   106.88  3.000
 1W7  H12  C15  S1   106.58  3.000
 1W7  H13  C15  C16  112.05  3.000
 1W7  H12  C15  C16  112.69  3.000
 1W7  S1   C15  C16  109.64  3.000
 1W7  C18  C16  C17  118.81  3.000
 1W7  C18  C16  C15  120.72  3.000
 1W7  C17  C16  C15  120.45  3.000
 1W7  H14  C17  C19  119.71  3.000
 1W7  H14  C17  C16  119.77  3.000
 1W7  C19  C17  C16  120.52  3.000
 1W7  H15  C18  C16  119.97  3.000
 1W7  H15  C18  C10  119.58  3.000
 1W7  C16  C18  C10  120.45  3.000
 1W7  H16  C19  C17  119.37  3.000
 1W7  H16  C19  C11  119.57  3.000
 1W7  C17  C19  C11  121.05  3.000
 1W7  H17  N1   S1   111.65  3.000
 1W7  H17  N1   C5   115.20  3.000
 1W7  S1   N1   C5   119.51  3.000
 1W7  C13  N2   C8   118.98  3.000
 1W7  C13  N2   C1   121.84  3.000
 1W7  C8   N2   C1   118.81  3.000
 1W7  O3   S1   O1   119.72  3.000
 1W7  O1   S1   N1   107.46  3.000
 1W7  O3   S1   N1   106.11  3.000
 1W7  O1   S1   C15  108.17  3.000
 1W7  O3   S1   C15  108.38  3.000
 1W7  N1   S1   C15  106.24  3.000
 1W7  H6   C8   H5   108.78  3.000
 1W7  H6   C8   H4   108.42  3.000
 1W7  H5   C8   H4   108.45  3.000
 1W7  H6   C8   N2   109.68  3.000
 1W7  H5   C8   N2   111.89  3.000
 1W7  H4   C8   N2   109.54  3.000
 1W7  H20  C20  H19  108.14  3.000
 1W7  H20  C20  H18  107.08  3.000
 1W7  H19  C20  H18  107.49  3.000
 1W7  H20  C20  C11  111.35  3.000
 1W7  H19  C20  C11  111.66  3.000
 1W7  H18  C20  C11  110.91  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
 1W7  CONST_01  C5   C4   C3   C1      0.00   0.0  0
 1W7  CONST_02  C5   C7   C2   C1      0.00   0.0  0
 1W7  CONST_03  C4   C3   C1   C2      0.00   0.0  0
 1W7  CONST_04  C4   C5   C7   C2      0.00   0.0  0
 1W7  CONST_05  C7   C2   C1   C3      0.00   0.0  0
 1W7  CONST_06  C7   C5   C4   C3      0.00   0.0  0
 1W7  CONST_07  C17  C19  C11  C10     0.00   0.0  0
 1W7  CONST_08  C17  C16  C18  C10     0.00   0.0  0
 1W7  CONST_09  C16  C17  C19  C11     0.00   0.0  0
 1W7  CONST_10  C16  C18  C10  C11     0.00   0.0  0
 1W7  CONST_11  C19  C11  C10  C18     0.00   0.0  0
 1W7  CONST_12  C19  C17  C16  C18     0.00   0.0  0
 1W7  CONST_13  C12  C13  N2   C1      0.00   0.0  0
 1W7  CONST_14  N1   C5   C7   C2    180.00   0.0  0
 1W7  CONST_15  N1   C5   C4   C3    180.00   0.0  0
 1W7  CONST_16  C15  C16  C18  C10   180.00   0.0  0
 1W7  CONST_17  C19  C17  C16  C15   180.00   0.0  0
 1W7  CONST_18  C20  C11  C19  C17   180.00   0.0  0
 1W7  CONST_19  C20  C11  C10  C18   180.00   0.0  0
 1W7  CONST_20  O2   C13  N2   C1    180.00   0.0  0
 1W7  CONST_21  C12  C13  N2   C8    180.00   0.0  0
 1W7  CONST_22  H2   C4   C3   C1    180.00   0.0  0
 1W7  CONST_23  H3   C7   C2   C1    180.00   0.0  0
 1W7  CONST_24  H1   C3   C1   C2    180.00   0.0  0
 1W7  CONST_25  H16  C19  C11  C10   180.00   0.0  0
 1W7  CONST_26  H14  C17  C19  C11   180.00   0.0  0
 1W7  CONST_27  H15  C18  C10  C11   180.00   0.0  0
 1W7  CONST_28  H9   C10  C18  C16   180.00   0.0  0
 1W7  CONST_31  O2   C13  N2   C8      0.00   0.0  0
 1W7  Var_01    C12  C9   C2   C1    -37.55  30.0  1
 1W7  Var_02    C13  N2   C1   C2     25.10  30.0  1
 1W7  Var_03    C13  C12  C9   C2     54.41  30.0  1
 1W7  Var_04    N2   C13  C12  C9    -34.61  30.0  1
 1W7  Var_05    S1   C15  C16  C17    90.43  30.0  2
 1W7  Var_06    H4   C8   N2   C1    162.69  30.0  3
 1W7  Var_07    H18  C20  C11  C10  -100.78  30.0  2
 1W7  Var_08    O3   S1   N1   C5   -176.29  30.0  3
 1W7  Var_09    N1   S1   C15  C16  -178.63  30.0  2

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
 1W7  plan-1  C10  0.020
 1W7  plan-1  C11  0.020
 1W7  plan-1  C15  0.020
 1W7  plan-1  C16  0.020
 1W7  plan-1  C17  0.020
 1W7  plan-1  C18  0.020
 1W7  plan-1  C19  0.020
 1W7  plan-1  H9   0.020
 1W7  plan-1  H14  0.020
 1W7  plan-1  H15  0.020
 1W7  plan-1  H16  0.020
 1W7  plan-1  C20  0.020
 1W7  plan-2  C1   0.020
 1W7  plan-2  C2   0.020
 1W7  plan-2  C3   0.020
 1W7  plan-2  C4   0.020
 1W7  plan-2  C5   0.020
 1W7  plan-2  C7   0.020
 1W7  plan-2  C9   0.020
 1W7  plan-2  N1   0.020
 1W7  plan-2  N2   0.020
 1W7  plan-2  H1   0.020
 1W7  plan-2  H2   0.020
 1W7  plan-2  H3   0.020
 1W7  plan-3  C5   0.020
 1W7  plan-3  N1   0.020
 1W7  plan-3  S1   0.020
 1W7  plan-3  H17  0.020
 1W7  plan-4  C1   0.020
 1W7  plan-4  C12  0.020
 1W7  plan-4  C13  0.020
 1W7  plan-4  N2   0.020
 1W7  plan-4  O2   0.020
 1W7  plan-4  C8   0.020

