# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:25:57 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 4-({[2-(propan-2-yl)phenyl]carbamoyl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
#
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
 WWV  WWV  4-({[2-(propan-2-yl)phenyl]carbamoyl}amino)benzenesulfonamide  ligand  42  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WWV
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
 WWV  C1    C  CR6   0  -0.235  -3.8098   0.3747   0.0990
 WWV  N1    N  NC2   0  -0.887  -5.6964   1.7579   1.3247
 WWV  O1    O  OS    0  -0.671  -6.2669   0.6572  -0.8220
 WWV  S1    S  S     0   1.359  -5.5414   0.3882   0.4126
 WWV  C2    C  CR16  0  -0.223  -3.0095  -0.6222   0.6313
 WWV  O2    O  OS    0  -0.656  -5.8718  -0.8263   1.1486
 WWV  C3    C  CR16  0  -0.309  -1.6499  -0.6498   0.3666
 WWV  C4    C  CR6   0   0.402  -1.0766   0.3338  -0.4445
 WWV  C5    C  CR16  0  -0.347  -1.9032   1.3365  -0.9760
 WWV  C6    C  CR16  0  -0.202  -3.2539   1.3592  -0.7124
 WWV  N7    N  NH1   0  -0.790   0.2650   0.4036  -0.7762
 WWV  C8    C  C     0   0.730   1.2878  -0.4254  -0.3749
 WWV  O8    O  O     0  -0.491   1.1370  -1.3825   0.3615
 WWV  N9    N  NH1   0  -0.788   2.4955  -0.0675  -0.8920
 WWV  C10   C  CR6   0   0.250   3.6913  -0.7402  -0.5484
 WWV  C11   C  CR6   0   0.153   4.7075  -0.0671   0.1374
 WWV  C12   C  CR16  0  -0.332   5.8830  -0.7700   0.4056
 WWV  C13   C  CR16  0  -0.238   6.0368  -2.0981   0.0432
 WWV  C14   C  CR16  0  -0.285   5.0094  -2.7570  -0.6196
 WWV  C15   C  CR16  0  -0.257   3.8450  -2.0729  -0.9221
 WWV  C16   C  CH1   0  -0.331   4.5711   1.3831   0.5445
 WWV  C17   C  CH3   0  -0.647   5.0279   1.6374   1.9795
 WWV  C18   C  CH3   0  -0.639   5.3279   2.2834  -0.4347
 WWV  HN1   H  HNC2  0   0.414  -5.3312   1.6454   2.2649
 WWV  H2    H  HCR6  0   0.282  -3.4325  -1.3930   1.2606
 WWV  H12   H  HCR6  0   0.249   6.6949  -0.2708   0.9201
 WWV  H3    H  HCR6  0   0.294  -1.0532  -1.4364   0.7947
 WWV  H13   H  HCR6  0   0.256   6.9580  -2.6167   0.2755
 WWV  H14   H  HCR6  0   0.257   5.1200  -3.7930  -0.9117
 WWV  H5    H  HCR6  0   0.284  -1.4744   2.1072  -1.6046
 WWV  H15   H  HCR6  0   0.260   3.0515  -2.5676  -1.4664
 WWV  H6    H  HCR6  0   0.286  -3.8631   2.1465  -1.1362
 WWV  H16   H  HCH1  0   0.237   3.5134   1.6536   0.4964
 WWV  HN7   H  HNH1  0   0.418   0.5092   1.1776  -1.3768
 WWV  H17   H  HCH3  0   0.234   4.4993   0.9986   2.6876
 WWV  H17A  H  HCH3  0   0.221   6.0980   1.4680   2.1055
 WWV  H17B  H  HCH3  0   0.234   4.8314   2.6745   2.2547
 WWV  H18   H  HCH3  0   0.223   6.4023   2.0949  -0.3859
 WWV  H18A  H  HCH3  0   0.230   5.0075   2.1186  -1.4646
 WWV  H18B  H  HCH3  0   0.232   5.1619   3.3358  -0.1988
 WWV  HN9   H  HNH1  0   0.408   2.5719   0.7786  -1.4349
 WWV  HN1A  H  HNC2  0   0.418  -6.6606   2.0761   1.3587

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
 WWV  C2    C1    aromatic  1.385  0.020  1.385
 WWV  C6    C1    aromatic  1.392  0.020  1.392
 WWV  C1    S1    single    1.760  0.020  1.760
 WWV  N1    HN1   single    0.890  0.020  1.040
 WWV  N1    S1    single    1.653  0.020  1.653
 WWV  N1    HN1A  single    0.890  0.020  1.040
 WWV  O1    S1    double    1.457  0.020  1.457
 WWV  S1    O2    double    1.458  0.020  1.458
 WWV  C3    C2    aromatic  1.385  0.020  1.385
 WWV  C2    H2    single    0.930  0.020  1.080
 WWV  H3    C3    single    0.930  0.020  1.080
 WWV  C4    C3    aromatic  1.398  0.020  1.398
 WWV  N7    C4    single    1.384  0.020  1.384
 WWV  C4    C5    aromatic  1.404  0.020  1.404
 WWV  H5    C5    single    0.930  0.020  1.080
 WWV  C5    C6    aromatic  1.376  0.020  1.376
 WWV  C6    H6    single    0.930  0.020  1.080
 WWV  C8    N7    single    1.376  0.020  1.376
 WWV  HN7   N7    single    0.860  0.020  1.020
 WWV  N9    C8    single    1.362  0.020  1.362
 WWV  O8    C8    double    1.217  0.020  1.217
 WWV  C10   N9    single    1.414  0.020  1.414
 WWV  N9    HN9   single    0.860  0.020  1.020
 WWV  C15   C10   aromatic  1.393  0.020  1.393
 WWV  C10   C11   aromatic  1.399  0.020  1.399
 WWV  C12   C11   aromatic  1.396  0.020  1.396
 WWV  C11   C16   single    1.512  0.020  1.512
 WWV  C13   C12   aromatic  1.385  0.020  1.385
 WWV  C12   H12   single    0.930  0.020  1.080
 WWV  C14   C13   aromatic  1.389  0.020  1.389
 WWV  H13   C13   single    0.930  0.020  1.080
 WWV  H14   C14   single    0.930  0.020  1.080
 WWV  C14   C15   aromatic  1.384  0.020  1.384
 WWV  H15   C15   single    0.930  0.020  1.080
 WWV  H16   C16   single    0.970  0.020  1.090
 WWV  C16   C17   single    1.527  0.020  1.527
 WWV  C16   C18   single    1.530  0.020  1.530
 WWV  H17B  C17   single    0.970  0.020  1.090
 WWV  C17   H17   single    0.970  0.020  1.090
 WWV  C17   H17A  single    0.970  0.020  1.090
 WWV  H18B  C18   single    0.970  0.020  1.090
 WWV  C18   H18A  single    0.970  0.020  1.090
 WWV  C18   H18   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
 WWV  C6    C1   C2    120.17  3.000
 WWV  C6    C1   S1    119.44  3.000
 WWV  C2    C1   S1    120.38  3.000
 WWV  HN1A  N1   HN1   110.20  3.000
 WWV  HN1A  N1   S1    111.53  3.000
 WWV  HN1   N1   S1    112.68  3.000
 WWV  O2    S1   O1    117.95  3.000
 WWV  O2    S1   N1    112.98  3.000
 WWV  O1    S1   N1    105.54  3.000
 WWV  O2    S1   C1    107.85  3.000
 WWV  O1    S1   C1    109.90  3.000
 WWV  N1    S1   C1    101.36  3.000
 WWV  H2    C2   C3    118.75  3.000
 WWV  H2    C2   C1    120.72  3.000
 WWV  C3    C2   C1    120.54  3.000
 WWV  H3    C3   C4    121.18  3.000
 WWV  C4    C3   C2    119.95  3.000
 WWV  H3    C3   C2    118.86  3.000
 WWV  N7    C4   C5    116.36  3.000
 WWV  C5    C4   C3    118.73  3.000
 WWV  N7    C4   C3    124.90  3.000
 WWV  H5    C5   C6    119.21  3.000
 WWV  C6    C5   C4    121.13  3.000
 WWV  H5    C5   C4    119.66  3.000
 WWV  H6    C6   C5    119.31  3.000
 WWV  H6    C6   C1    121.22  3.000
 WWV  C5    C6   C1    119.47  3.000
 WWV  HN7   N7   C8    117.09  3.000
 WWV  HN7   N7   C4    114.57  3.000
 WWV  C8    N7   C4    128.33  3.000
 WWV  N9    C8   O8    123.12  3.000
 WWV  O8    C8   N7    123.92  3.000
 WWV  N9    C8   N7    112.96  3.000
 WWV  HN9   N9   C10   117.76  3.000
 WWV  HN9   N9   C8    119.49  3.000
 WWV  C10   N9   C8    122.18  3.000
 WWV  C15   C10  C11   120.79  3.000
 WWV  C11   C10  N9    120.30  3.000
 WWV  C15   C10  N9    118.90  3.000
 WWV  C16   C11  C12   120.48  3.000
 WWV  C16   C11  C10   121.87  3.000
 WWV  C12   C11  C10   117.63  3.000
 WWV  H12   C12  C13   118.88  3.000
 WWV  H12   C12  C11   119.38  3.000
 WWV  C13   C12  C11   121.74  3.000
 WWV  H13   C13  C14   120.31  3.000
 WWV  H13   C13  C12   119.85  3.000
 WWV  C14   C13  C12   119.84  3.000
 WWV  H14   C14  C15   120.02  3.000
 WWV  C15   C14  C13   119.48  3.000
 WWV  H14   C14  C13   120.49  3.000
 WWV  H15   C15  C14   120.07  3.000
 WWV  H15   C15  C10   119.44  3.000
 WWV  C14   C15  C10   120.49  3.000
 WWV  H16   C16  C18   107.75  3.000
 WWV  C18   C16  C17   110.81  3.000
 WWV  H16   C16  C17   106.83  3.000
 WWV  C18   C16  C11   110.32  3.000
 WWV  C17   C16  C11   112.68  3.000
 WWV  H16   C16  C11   108.22  3.000
 WWV  H17B  C17  H17A  107.17  3.000
 WWV  H17A  C17  H17   108.04  3.000
 WWV  H17B  C17  H17   107.81  3.000
 WWV  H17A  C17  C16   112.09  3.000
 WWV  H17   C17  C16   111.57  3.000
 WWV  H17B  C17  C16   109.97  3.000
 WWV  H18B  C18  H18A  107.77  3.000
 WWV  H18A  C18  H18   107.76  3.000
 WWV  H18B  C18  H18   107.85  3.000
 WWV  H18   C18  C16   110.88  3.000
 WWV  H18A  C18  C16   111.71  3.000
 WWV  H18B  C18  C16   110.72  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
 WWV  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 WWV  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 WWV  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 WWV  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 WWV  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 WWV  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 WWV  CONST_07  C13   C14  C15  C10     0.00   0.0  0
 WWV  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 WWV  CONST_09  C14   C15  C10  C11     0.00   0.0  0
 WWV  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 WWV  CONST_11  C15   C10  C11  C12     0.00   0.0  0
 WWV  CONST_12  C15   C14  C13  C12     0.00   0.0  0
 WWV  CONST_13  C3    C2   C1   S1    180.00   0.0  0
 WWV  CONST_14  C5    C6   C1   S1    180.00   0.0  0
 WWV  CONST_15  N7    C4   C3   C2    180.00   0.0  0
 WWV  CONST_16  N7    C4   C5   C6    180.00   0.0  0
 WWV  CONST_17  C14   C15  C10  N9    180.00   0.0  0
 WWV  CONST_18  C12   C11  C10  N9    180.00   0.0  0
 WWV  CONST_19  C16   C11  C12  C13   180.00   0.0  0
 WWV  CONST_20  C16   C11  C10  C15   180.00   0.0  0
 WWV  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 WWV  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 WWV  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 WWV  CONST_24  H2    C2   C3   C4    180.00   0.0  0
 WWV  CONST_25  H14   C14  C15  C10   180.00   0.0  0
 WWV  CONST_26  H12   C12  C11  C10   180.00   0.0  0
 WWV  CONST_27  H15   C15  C10  C11   180.00   0.0  0
 WWV  CONST_28  H13   C13  C12  C11   180.00   0.0  0
 WWV  CONST_29  C8    N7   C4   C3      0.00   0.0  0
 WWV  CONST_30  C8    N7   C4   C5    180.00   0.0  0
 WWV  CONST_33  HN7   N7   C4   C3    180.00   0.0  0
 WWV  CONST_35  O8    C8   N7   C4      0.00   0.0  0
 WWV  CONST_36  C10   N9   C8   O8      0.00   0.0  0
 WWV  CONST_37  N9    C8   N7   C4    180.00   0.0  0
 WWV  CONST_38  C10   N9   C8   N7    180.00   0.0  0
 WWV  Var_01    C2    C1   S1   N1    113.63  30.0  1
 WWV  Var_02    C17   C16  C11  C10   135.05  30.0  2
 WWV  Var_03    HN1   N1   S1   C1    -72.91  30.0  3
 WWV  Var_04    H17B  C17  C16  C11  -175.15  30.0  3
 WWV  Var_05    H18B  C18  C16  C11   175.02  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
 WWV  plan-1  C1   0.020
 WWV  plan-1  S1   0.020
 WWV  plan-1  C2   0.020
 WWV  plan-1  C3   0.020
 WWV  plan-1  C4   0.020
 WWV  plan-1  C5   0.020
 WWV  plan-1  C6   0.020
 WWV  plan-1  N7   0.020
 WWV  plan-1  H2   0.020
 WWV  plan-1  H3   0.020
 WWV  plan-1  H5   0.020
 WWV  plan-1  H6   0.020
 WWV  plan-2  N9   0.020
 WWV  plan-2  C10  0.020
 WWV  plan-2  C11  0.020
 WWV  plan-2  C12  0.020
 WWV  plan-2  C13  0.020
 WWV  plan-2  C14  0.020
 WWV  plan-2  C15  0.020
 WWV  plan-2  C16  0.020
 WWV  plan-2  H12  0.020
 WWV  plan-2  H13  0.020
 WWV  plan-2  H14  0.020
 WWV  plan-2  H15  0.020
 WWV  plan-3  C4   0.020
 WWV  plan-3  N7   0.020
 WWV  plan-3  C8   0.020
 WWV  plan-3  O8   0.020
 WWV  plan-3  N9   0.020
 WWV  plan-3  C10  0.020
 WWV  plan-3  HN7  0.020
 WWV  plan-3  HN9  0.020

