# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:02:54 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
#
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
 WWZ  WWZ  4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide  ligand  33  21  .  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_WWZ
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
 WWZ  C1    C  CR6   0  -0.232  -3.7238   0.2034  -0.0171
 WWZ  N1    N  NC2   0  -0.887  -5.7654   0.0883   1.6640
 WWZ  O1    O  OS    0  -0.655  -6.1415   0.7914  -0.8025
 WWZ  S1    S  S     0   1.359  -5.4454  -0.1565   0.0584
 WWZ  C2    C  CR16  0  -0.210  -2.8066  -0.7618   0.3748
 WWZ  O2    O  OS    0  -0.669  -5.6580  -1.5792  -0.1703
 WWZ  C3    C  CR16  0  -0.305  -1.4493  -0.5052   0.3185
 WWZ  C4    C  CR6   0   0.403  -0.9939   0.7400  -0.1322
 WWZ  C5    C  CR16  0  -0.344  -1.9330   1.7037  -0.5192
 WWZ  C6    C  CR16  0  -0.220  -3.2866   1.4418  -0.4675
 WWZ  N7    N  NH1   0  -0.789   0.3381   1.1106  -0.2076
 WWZ  C8    C  C     0   0.733   1.4530   0.3157  -0.0852
 WWZ  O8    O  O     0  -0.486   1.4144  -0.8874   0.0858
 WWZ  N9    N  NH1   0  -0.784   2.6124   1.0305  -0.1914
 WWZ  C10   C  CR6   0   0.349   3.8995   0.4864  -0.0764
 WWZ  C11   C  CR16  0  -0.308   4.8690   1.2195   0.6047
 WWZ  C12   C  CR16  0  -0.403   6.1712   0.7556   0.7070
 WWZ  C13   C  CR6   0   0.513   6.4885  -0.4599   0.1354
 WWZ  F13   F  F     0  -0.317   7.7460  -0.9235   0.2362
 WWZ  C14   C  CR16  0  -0.409   5.5489  -1.2083  -0.5457
 WWZ  C15   C  CR16  0  -0.271   4.2528  -0.7285  -0.6614
 WWZ  H11   H  HCR6  0   0.280   4.6075   2.1655   1.0617
 WWZ  HN1   H  HNC2  0   0.414  -5.7744   1.0731   1.9112
 WWZ  H2    H  HCR6  0   0.285  -3.1389  -1.7281   0.7298
 WWZ  H12   H  HCR6  0   0.283   6.9198   1.3312   1.2349
 WWZ  H3    H  HCR6  0   0.292  -0.7609  -1.2739   0.6260
 WWZ  H14   H  HCR6  0   0.283   5.8230  -2.1526  -0.9975
 WWZ  H5    H  HCR6  0   0.284  -1.5971   2.6701  -0.8740
 WWZ  H15   H  HCR6  0   0.278   3.5330  -1.3034  -1.2238
 WWZ  H6    H  HCR6  0   0.284  -3.9863   2.2039  -0.7816
 WWZ  HN7   H  HNH1  0   0.419   0.4909   2.0785  -0.4477
 WWZ  HN9   H  HNH1  0   0.414   2.5588   2.0367  -0.1380
 WWZ  HN1A  H  HNC2  0   0.417  -6.6452  -0.3442   1.9317

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
 WWZ  C6   C1    aromatic  1.388  0.020  1.388
 WWZ  C2   C1    aromatic  1.388  0.020  1.388
 WWZ  C1   S1    single    1.760  0.020  1.760
 WWZ  N1   HN1   single    0.890  0.020  1.040
 WWZ  N1   S1    single    1.655  0.020  1.655
 WWZ  N1   HN1A  single    0.890  0.020  1.040
 WWZ  O1   S1    double    1.458  0.020  1.458
 WWZ  S1   O2    double    1.457  0.020  1.457
 WWZ  C3   C2    aromatic  1.383  0.020  1.383
 WWZ  C2   H2    single    0.930  0.020  1.080
 WWZ  C4   C3    aromatic  1.400  0.020  1.400
 WWZ  H3   C3    single    0.930  0.020  1.080
 WWZ  N7   C4    single    1.385  0.020  1.385
 WWZ  C4   C5    aromatic  1.400  0.020  1.400
 WWZ  H5   C5    single    0.930  0.020  1.080
 WWZ  C5   C6    aromatic  1.380  0.020  1.380
 WWZ  C6   H6    single    0.930  0.020  1.080
 WWZ  C8   N7    single    1.375  0.020  1.375
 WWZ  N7   HN7   single    0.860  0.020  1.020
 WWZ  O8   C8    double    1.216  0.020  1.216
 WWZ  N9   C8    single    1.366  0.020  1.366
 WWZ  HN9  N9    single    0.860  0.020  1.020
 WWZ  N9   C10   single    1.402  0.020  1.402
 WWZ  C11  C10   aromatic  1.393  0.020  1.393
 WWZ  C10  C15   aromatic  1.394  0.020  1.394
 WWZ  H11  C11   single    0.930  0.020  1.080
 WWZ  C11  C12   aromatic  1.386  0.020  1.386
 WWZ  H12  C12   single    0.930  0.020  1.080
 WWZ  C12  C13   aromatic  1.380  0.020  1.380
 WWZ  C13  F13   single    1.344  0.020  1.344
 WWZ  C13  C14   aromatic  1.381  0.020  1.381
 WWZ  C15  C14   aromatic  1.387  0.020  1.387
 WWZ  C14  H14   single    0.930  0.020  1.080
 WWZ  C15  H15   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
 WWZ  C6    C1   C2   120.25  3.000
 WWZ  C2    C1   S1   119.46  3.000
 WWZ  C6    C1   S1   120.28  3.000
 WWZ  HN1A  N1   HN1  109.94  3.000
 WWZ  HN1A  N1   S1   111.09  3.000
 WWZ  HN1   N1   S1   112.41  3.000
 WWZ  O2    S1   O1   118.22  3.000
 WWZ  O2    S1   N1   105.58  3.000
 WWZ  O1    S1   N1   112.61  3.000
 WWZ  O2    S1   C1   109.62  3.000
 WWZ  O1    S1   C1   107.98  3.000
 WWZ  N1    S1   C1   101.56  3.000
 WWZ  H2    C2   C3   118.73  3.000
 WWZ  H2    C2   C1   120.73  3.000
 WWZ  C3    C2   C1   120.54  3.000
 WWZ  H3    C3   C4   121.25  3.000
 WWZ  H3    C3   C2   118.92  3.000
 WWZ  C4    C3   C2   119.83  3.000
 WWZ  N7    C4   C5   116.49  3.000
 WWZ  C5    C4   C3   118.87  3.000
 WWZ  N7    C4   C3   124.64  3.000
 WWZ  H5    C5   C6   119.08  3.000
 WWZ  C6    C5   C4   121.13  3.000
 WWZ  H5    C5   C4   119.78  3.000
 WWZ  H6    C6   C5   119.35  3.000
 WWZ  H6    C6   C1   121.28  3.000
 WWZ  C5    C6   C1   119.37  3.000
 WWZ  HN7   N7   C8   116.94  3.000
 WWZ  HN7   N7   C4   114.55  3.000
 WWZ  C8    N7   C4   128.36  3.000
 WWZ  N9    C8   O8   123.75  3.000
 WWZ  N9    C8   N7   112.26  3.000
 WWZ  O8    C8   N7   123.99  3.000
 WWZ  HN9   N9   C10  115.56  3.000
 WWZ  C10   N9   C8   124.72  3.000
 WWZ  HN9   N9   C8   118.20  3.000
 WWZ  C15   C10  C11  119.17  3.000
 WWZ  C15   C10  N9   122.44  3.000
 WWZ  C11   C10  N9   118.34  3.000
 WWZ  H11   C11  C12  119.22  3.000
 WWZ  C12   C11  C10  120.91  3.000
 WWZ  H11   C11  C10  119.87  3.000
 WWZ  H12   C12  C13  120.77  3.000
 WWZ  C13   C12  C11  118.69  3.000
 WWZ  H12   C12  C11  120.53  3.000
 WWZ  C14   C13  F13  119.13  3.000
 WWZ  C14   C13  C12  121.68  3.000
 WWZ  F13   C13  C12  119.19  3.000
 WWZ  H14   C14  C15  120.25  3.000
 WWZ  H14   C14  C13  120.43  3.000
 WWZ  C15   C14  C13  119.31  3.000
 WWZ  H15   C15  C14  118.85  3.000
 WWZ  H15   C15  C10  120.92  3.000
 WWZ  C14   C15  C10  120.22  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
 WWZ  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 WWZ  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 WWZ  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 WWZ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 WWZ  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 WWZ  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 WWZ  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 WWZ  CONST_08  C13  C14  C15  C10    0.00   0.0  0
 WWZ  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 WWZ  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 WWZ  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 WWZ  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 WWZ  CONST_13  C5   C6   C1   S1   180.00   0.0  0
 WWZ  CONST_14  C3   C2   C1   S1   180.00   0.0  0
 WWZ  CONST_15  N7   C4   C3   C2   180.00   0.0  0
 WWZ  CONST_16  N7   C4   C5   C6   180.00   0.0  0
 WWZ  CONST_17  C12  C11  C10  N9   180.00   0.0  0
 WWZ  CONST_18  C14  C15  C10  N9   180.00   0.0  0
 WWZ  CONST_19  F13  C13  C12  C11  180.00   0.0  0
 WWZ  CONST_20  C15  C14  C13  F13  180.00   0.0  0
 WWZ  CONST_21  H5   C5   C6   C1   180.00   0.0  0
 WWZ  CONST_22  H3   C3   C2   C1   180.00   0.0  0
 WWZ  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 WWZ  CONST_24  H2   C2   C3   C4   180.00   0.0  0
 WWZ  CONST_25  H12  C12  C11  C10  180.00   0.0  0
 WWZ  CONST_26  H14  C14  C15  C10  180.00   0.0  0
 WWZ  CONST_27  H15  C15  C10  C11  180.00   0.0  0
 WWZ  CONST_28  H11  C11  C12  C13  180.00   0.0  0
 WWZ  CONST_29  C8   N7   C4   C3     0.00   0.0  0
 WWZ  CONST_30  C8   N7   C4   C5   180.00   0.0  0
 WWZ  CONST_33  HN7  N7   C4   C3   180.00   0.0  0
 WWZ  CONST_35  O8   C8   N7   C4     0.00   0.0  0
 WWZ  CONST_36  C10  N9   C8   O8     0.00   0.0  0
 WWZ  CONST_37  N9   C8   N7   C4   180.00   0.0  0
 WWZ  CONST_38  C10  N9   C8   N7   180.00   0.0  0
 WWZ  Var_01    C6   C1   S1   N1   -99.70  30.0  2
 WWZ  Var_02    HN1  N1   S1   C1    73.60  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
 WWZ  plan-1  C1   0.020
 WWZ  plan-1  S1   0.020
 WWZ  plan-1  C2   0.020
 WWZ  plan-1  C3   0.020
 WWZ  plan-1  C4   0.020
 WWZ  plan-1  C5   0.020
 WWZ  plan-1  C6   0.020
 WWZ  plan-1  N7   0.020
 WWZ  plan-1  H2   0.020
 WWZ  plan-1  H3   0.020
 WWZ  plan-1  H5   0.020
 WWZ  plan-1  H6   0.020
 WWZ  plan-2  N9   0.020
 WWZ  plan-2  C10  0.020
 WWZ  plan-2  C11  0.020
 WWZ  plan-2  C12  0.020
 WWZ  plan-2  C13  0.020
 WWZ  plan-2  F13  0.020
 WWZ  plan-2  C14  0.020
 WWZ  plan-2  C15  0.020
 WWZ  plan-2  H11  0.020
 WWZ  plan-2  H12  0.020
 WWZ  plan-2  H14  0.020
 WWZ  plan-2  H15  0.020
 WWZ  plan-3  C4   0.020
 WWZ  plan-3  N7   0.020
 WWZ  plan-3  C8   0.020
 WWZ  plan-3  O8   0.020
 WWZ  plan-3  N9   0.020
 WWZ  plan-3  C10  0.020
 WWZ  plan-3  HN7  0.020
 WWZ  plan-3  HN9  0.020

