# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:25:24 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)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
 P9B  P9B  4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide  ligand  33  25  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P9B
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
 P9B  C1    C  CR6   0  -0.230  -4.5957   0.1744   0.1029
 P9B  N1    N  NC2   0  -0.887  -6.6505   1.2132   1.3969
 P9B  O1    O  OS    0  -0.671  -7.0781   0.1035  -0.7777
 P9B  S1    S  S     0   1.360  -6.3037  -0.0902   0.4408
 P9B  C2    C  CR16  0  -0.224  -3.6306  -0.6497   0.6571
 P9B  O2    O  OS    0  -0.654  -6.4348  -1.3592   1.1451
 P9B  C3    C  CR16  0  -0.304  -2.2880  -0.4447   0.3794
 P9B  C4    C  CR6   0   0.401  -1.9044   0.6002  -0.4641
 P9B  C5    C  CR16  0  -0.343  -2.8948   1.4215  -1.0217
 P9B  C6    C  CR16  0  -0.203  -4.2270   1.2138  -0.7451
 P9B  N7    N  NH1   0  -0.786  -0.5958   0.8957  -0.8142
 P9B  C8    C  C     0   0.750   0.5575   0.3399  -0.3327
 P9B  O8    O  O     0  -0.482   0.6101  -0.5657   0.4744
 P9B  N9    N  NH1   0  -0.759   1.6842   0.9103  -0.8677
 P9B  C10   C  CR6   0  -0.046   2.9494   0.4725  -0.4769
 P9B  C11   C  CR6   0   0.427   3.3980  -0.8012  -0.8005
 P9B  F11   F  F     0  -0.280   2.6212  -1.6128  -1.5032
 P9B  C12   C  CR6   0   0.266   4.6496  -1.2395  -0.4145
 P9B  F12   F  F     0  -0.289   5.0600  -2.4623  -0.7302
 P9B  C13   C  CR6   0   0.287   5.4880  -0.3906   0.2848
 P9B  F13   F  F     0  -0.284   6.6949  -0.8010   0.6463
 P9B  C14   C  CR6   0   0.268   5.0683   0.8865   0.6054
 P9B  F14   F  F     0  -0.289   5.8720   1.6972   1.2834
 P9B  C15   C  CR6   0   0.423   3.8035   1.3025   0.2354
 P9B  F15   F  F     0  -0.280   3.4032   2.5229   0.5685
 P9B  HN1   H  HNC2  0   0.418  -7.6508   1.3863   1.4380
 P9B  H2    H  HCR6  0   0.284  -3.9065  -1.4669   1.3094
 P9B  H3    H  HCR6  0   0.294  -1.5598  -1.1045   0.8192
 P9B  H5    H  HCR6  0   0.286  -2.6122   2.2350  -1.6785
 P9B  H6    H  HCR6  0   0.287  -4.9671   1.8658  -1.1894
 P9B  HN7   H  HNH1  0   0.422  -0.4988   1.6430  -1.4853
 P9B  HN9   H  HNH1  0   0.425   1.6251   1.7506  -1.4245
 P9B  HN1A  H  HNC2  0   0.414  -6.2721   1.1228   2.3343

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
 P9B  C6   C1    aromatic  1.391  0.020  1.391
 P9B  C2   C1    aromatic  1.385  0.020  1.385
 P9B  C1   S1    single    1.761  0.020  1.761
 P9B  N1   HN1   single    0.890  0.020  1.040
 P9B  N1   S1    single    1.653  0.020  1.653
 P9B  N1   HN1A  single    0.890  0.020  1.040
 P9B  S1   O1    double    1.457  0.020  1.457
 P9B  O2   S1    double    1.457  0.020  1.457
 P9B  C3   C2    aromatic  1.386  0.020  1.386
 P9B  C2   H2    single    0.930  0.020  1.080
 P9B  C4   C3    aromatic  1.397  0.020  1.397
 P9B  H3   C3    single    0.930  0.020  1.080
 P9B  N7   C4    single    1.386  0.020  1.386
 P9B  C4   C5    aromatic  1.402  0.020  1.402
 P9B  H5   C5    single    0.930  0.020  1.080
 P9B  C5   C6    aromatic  1.376  0.020  1.376
 P9B  C6   H6    single    0.930  0.020  1.080
 P9B  C8   N7    single    1.368  0.020  1.368
 P9B  N7   HN7   single    0.860  0.020  1.020
 P9B  N9   C8    single    1.372  0.020  1.372
 P9B  O8   C8    double    1.214  0.020  1.214
 P9B  HN9  N9    single    0.860  0.020  1.020
 P9B  N9   C10   single    1.395  0.020  1.395
 P9B  C15  C10   aromatic  1.388  0.020  1.388
 P9B  C10  C11   aromatic  1.389  0.020  1.389
 P9B  C11  C12   aromatic  1.381  0.020  1.381
 P9B  C11  F11   single    1.325  0.020  1.325
 P9B  C13  C12   aromatic  1.383  0.020  1.383
 P9B  C12  F12   single    1.328  0.020  1.328
 P9B  C14  C13   aromatic  1.382  0.020  1.382
 P9B  C13  F13   single    1.325  0.020  1.325
 P9B  F14  C14   single    1.328  0.020  1.328
 P9B  C15  C14   aromatic  1.382  0.020  1.382
 P9B  F15  C15   single    1.327  0.020  1.327

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
 P9B  C6    C1   C2   120.26  3.000
 P9B  C2    C1   S1   120.65  3.000
 P9B  C6    C1   S1   119.09  3.000
 P9B  HN1A  N1   HN1  110.18  3.000
 P9B  HN1A  N1   S1   112.69  3.000
 P9B  HN1   N1   S1   111.36  3.000
 P9B  O2    S1   O1   118.18  3.000
 P9B  O2    S1   N1   112.84  3.000
 P9B  O1    S1   N1   105.51  3.000
 P9B  O2    S1   C1   108.10  3.000
 P9B  O1    S1   C1   109.58  3.000
 P9B  N1    S1   C1   101.30  3.000
 P9B  H2    C2   C3   118.66  3.000
 P9B  H2    C2   C1   120.89  3.000
 P9B  C3    C2   C1   120.45  3.000
 P9B  H3    C3   C4   121.30  3.000
 P9B  H3    C3   C2   118.86  3.000
 P9B  C4    C3   C2   119.85  3.000
 P9B  N7    C4   C5   116.19  3.000
 P9B  C5    C4   C3   118.97  3.000
 P9B  N7    C4   C3   124.84  3.000
 P9B  H5    C5   C6   119.20  3.000
 P9B  C6    C5   C4   121.02  3.000
 P9B  H5    C5   C4   119.78  3.000
 P9B  H6    C6   C5   119.26  3.000
 P9B  H6    C6   C1   121.29  3.000
 P9B  C5    C6   C1   119.46  3.000
 P9B  HN7   N7   C8   117.00  3.000
 P9B  HN7   N7   C4   114.62  3.000
 P9B  C8    N7   C4   128.34  3.000
 P9B  N9    C8   O8   122.27  3.000
 P9B  O8    C8   N7   125.01  3.000
 P9B  N9    C8   N7   112.73  3.000
 P9B  HN9   N9   C10  117.96  3.000
 P9B  C10   N9   C8   120.36  3.000
 P9B  HN9   N9   C8   120.87  3.000
 P9B  C15   C10  C11  117.99  3.000
 P9B  C11   C10  N9   121.05  3.000
 P9B  C15   C10  N9   120.96  3.000
 P9B  C12   C11  F11  119.02  3.000
 P9B  F11   C11  C10  119.73  3.000
 P9B  C12   C11  C10  121.25  3.000
 P9B  C13   C12  F12  119.87  3.000
 P9B  F12   C12  C11  120.39  3.000
 P9B  C13   C12  C11  119.73  3.000
 P9B  C14   C13  F13  119.97  3.000
 P9B  F13   C13  C12  120.00  3.000
 P9B  C14   C13  C12  120.03  3.000
 P9B  C15   C14  F14  120.46  3.000
 P9B  C15   C14  C13  119.61  3.000
 P9B  F14   C14  C13  119.92  3.000
 P9B  F15   C15  C14  119.06  3.000
 P9B  F15   C15  C10  119.55  3.000
 P9B  C14   C15  C10  121.38  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
 P9B  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 P9B  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 P9B  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 P9B  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 P9B  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 P9B  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 P9B  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 P9B  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 P9B  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 P9B  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 P9B  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 P9B  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 P9B  CONST_13  C5   C6   C1   S1   180.00   0.0  0
 P9B  CONST_14  C3   C2   C1   S1   180.00   0.0  0
 P9B  CONST_15  N7   C4   C3   C2   180.00   0.0  0
 P9B  CONST_16  N7   C4   C5   C6   180.00   0.0  0
 P9B  CONST_17  C14  C15  C10  N9   180.00   0.0  0
 P9B  CONST_18  C12  C11  C10  N9   180.00   0.0  0
 P9B  CONST_19  F14  C14  C15  C10  180.00   0.0  0
 P9B  CONST_20  F12  C12  C11  C10  180.00   0.0  0
 P9B  CONST_21  F15  C15  C10  C11  180.00   0.0  0
 P9B  CONST_22  F13  C13  C12  C11  180.00   0.0  0
 P9B  CONST_23  C15  C10  C11  F11  180.00   0.0  0
 P9B  CONST_24  C13  C12  C11  F11  180.00   0.0  0
 P9B  CONST_25  F14  C14  C13  C12  180.00   0.0  0
 P9B  CONST_26  C14  C13  C12  F12  180.00   0.0  0
 P9B  CONST_27  F15  C15  C14  C13  180.00   0.0  0
 P9B  CONST_28  C15  C14  C13  F13  180.00   0.0  0
 P9B  CONST_29  H5   C5   C6   C1   180.00   0.0  0
 P9B  CONST_30  H3   C3   C2   C1   180.00   0.0  0
 P9B  CONST_31  H6   C6   C1   C2   180.00   0.0  0
 P9B  CONST_32  H2   C2   C3   C4   180.00   0.0  0
 P9B  CONST_33  C8   N7   C4   C3     0.00   0.0  0
 P9B  CONST_34  C8   N7   C4   C5   180.00   0.0  0
 P9B  CONST_37  HN7  N7   C4   C3   180.00   0.0  0
 P9B  CONST_39  O8   C8   N7   C4     0.00   0.0  0
 P9B  CONST_40  C10  N9   C8   O8     0.00   0.0  0
 P9B  CONST_41  N9   C8   N7   C4   180.00   0.0  0
 P9B  CONST_42  C10  N9   C8   N7   180.00   0.0  0
 P9B  Var_01    C6   C1   S1   N1   -71.20  30.0  2
 P9B  Var_02    HN1  N1   S1   C1   161.42  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
 P9B  plan-1  C1   0.020
 P9B  plan-1  S1   0.020
 P9B  plan-1  C2   0.020
 P9B  plan-1  C3   0.020
 P9B  plan-1  C4   0.020
 P9B  plan-1  C5   0.020
 P9B  plan-1  C6   0.020
 P9B  plan-1  N7   0.020
 P9B  plan-1  H2   0.020
 P9B  plan-1  H3   0.020
 P9B  plan-1  H5   0.020
 P9B  plan-1  H6   0.020
 P9B  plan-2  N9   0.020
 P9B  plan-2  C10  0.020
 P9B  plan-2  C11  0.020
 P9B  plan-2  F11  0.020
 P9B  plan-2  C12  0.020
 P9B  plan-2  F12  0.020
 P9B  plan-2  C13  0.020
 P9B  plan-2  F13  0.020
 P9B  plan-2  C14  0.020
 P9B  plan-2  F14  0.020
 P9B  plan-2  C15  0.020
 P9B  plan-2  F15  0.020
 P9B  plan-3  C4   0.020
 P9B  plan-3  N7   0.020
 P9B  plan-3  C8   0.020
 P9B  plan-3  O8   0.020
 P9B  plan-3  N9   0.020
 P9B  plan-3  C10  0.020
 P9B  plan-3  HN7  0.020
 P9B  plan-3  HN9  0.020

