# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:01:41 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=S)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
 8JS  8JS  4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide  ligand  33  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8JS
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
 8JS  C16  C  CR16  0  -0.228  -4.2501   0.1133  -1.1528
 8JS  C21  C  CR16  0  -0.272  -4.7455  -0.8552   0.9924
 8JS  C5   C  CR16  0  -0.253   1.5106   0.3261   0.9177
 8JS  C13  C  CR16  0  -0.314   1.9728  -1.4908  -0.5979
 8JS  C17  C  CR16  0  -0.417  -5.5530   0.5723  -1.2512
 8JS  C20  C  CR16  0  -0.412  -6.0585  -0.4146   0.8975
 8JS  C6   C  CR16  0  -0.239   2.8551   0.6581   0.9182
 8JS  C12  C  CR16  0  -0.208   3.3149  -1.1673  -0.5924
 8JS  C15  C  CR6   0   0.316  -3.8397  -0.5926  -0.0268
 8JS  C4   C  CR6   0   0.381   1.0588  -0.7405   0.1449
 8JS  C18  C  CR6   0   0.527  -6.4352   0.2996  -0.2215
 8JS  C7   C  CR6   0  -0.221   3.7492  -0.0851   0.1627
 8JS  C2   C  C     0   0.371  -1.3942  -0.3786   0.0560
 8JS  N10  N  NC2   0  -0.886   6.1456  -0.9433   0.8713
 8JS  N14  N  NH1   0  -0.720  -2.5283  -1.1051   0.0743
 8JS  N3   N  NH1   0  -0.735  -0.2772  -1.1488   0.1230
 8JS  O9   O  OS    0  -0.668   5.9379   0.3199  -1.2526
 8JS  O11  O  OS    0  -0.653   5.6190   1.5971   0.8706
 8JS  F19  F  F     0  -0.314  -7.6992   0.7406  -0.3158
 8JS  S1   S  S1    0  -0.357  -1.3817   1.2856  -0.0586
 8JS  S8   S  S     0   1.360   5.4572   0.3575   0.1217
 8JS  H1   H  HCR6  0   0.278  -3.5534   0.3029  -1.9567
 8JS  H2   H  HCR6  0   0.280  -4.4286  -1.4055   1.8690
 8JS  H3   H  HCR6  0   0.282   0.8241   0.8924   1.5266
 8JS  H4   H  HCR6  0   0.287   1.6278  -2.3275  -1.1920
 8JS  H5   H  HCR6  0   0.284  -5.8794   1.1227  -2.1235
 8JS  H6   H  HCR6  0   0.285  -6.7692  -0.6185   1.6874
 8JS  H7   H  HCR6  0   0.285   3.1937   1.4896   1.5204
 8JS  H8   H  HCR6  0   0.289   4.0070  -1.7544  -1.1808
 8JS  H9   H  HNC2  0   0.415   5.9793  -0.9526   1.8724
 8JS  H10  H  HNC2  0   0.419   7.1419  -0.9954   0.6798
 8JS  H11  H  HNH1  0   0.416  -2.4574  -2.0945   0.2681
 8JS  H12  H  HNH1  0   0.419  -0.4046  -2.1404  -0.0289

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
 8JS  S1   C2   double    1.668  0.020  1.668
 8JS  C16  C17  aromatic  1.385  0.020  1.385
 8JS  C16  C15  aromatic  1.391  0.020  1.391
 8JS  N14  C2   single    1.347  0.020  1.347
 8JS  N14  C15  single    1.412  0.020  1.412
 8JS  C2   N3   single    1.358  0.020  1.358
 8JS  C17  C18  aromatic  1.383  0.020  1.383
 8JS  C15  C21  aromatic  1.389  0.020  1.389
 8JS  N3   C4   single    1.397  0.020  1.397
 8JS  C18  F19  single    1.342  0.020  1.342
 8JS  C18  C20  aromatic  1.380  0.020  1.380
 8JS  C4   C5   aromatic  1.392  0.020  1.392
 8JS  C4   C13  aromatic  1.396  0.020  1.396
 8JS  C21  C20  aromatic  1.388  0.020  1.388
 8JS  C5   C6   aromatic  1.385  0.020  1.385
 8JS  C13  C12  aromatic  1.380  0.020  1.380
 8JS  C6   C7   aromatic  1.386  0.020  1.386
 8JS  C12  C7   aromatic  1.389  0.020  1.389
 8JS  C7   S8   single    1.765  0.020  1.765
 8JS  N10  S8   single    1.652  0.020  1.652
 8JS  O11  S8   double    1.457  0.020  1.457
 8JS  S8   O9   double    1.456  0.020  1.456
 8JS  C16  H1   single    0.930  0.020  1.080
 8JS  C21  H2   single    0.930  0.020  1.080
 8JS  C5   H3   single    0.930  0.020  1.080
 8JS  C13  H4   single    0.930  0.020  1.080
 8JS  C17  H5   single    0.930  0.020  1.080
 8JS  C20  H6   single    0.930  0.020  1.080
 8JS  C6   H7   single    0.930  0.020  1.080
 8JS  C12  H8   single    0.930  0.020  1.080
 8JS  N10  H9   single    0.890  0.020  1.040
 8JS  N10  H10  single    0.890  0.020  1.040
 8JS  N14  H11  single    0.860  0.020  1.020
 8JS  N3   H12  single    0.860  0.020  1.020

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
 8JS  H1   C16  C15  120.07  3.000
 8JS  H1   C16  C17  119.71  3.000
 8JS  C15  C16  C17  120.22  3.000
 8JS  H2   C21  C15  119.97  3.000
 8JS  H2   C21  C20  119.58  3.000
 8JS  C15  C21  C20  120.45  3.000
 8JS  H3   C5   C4   120.61  3.000
 8JS  H3   C5   C6   119.47  3.000
 8JS  C4   C5   C6   119.92  3.000
 8JS  H4   C13  C4   119.90  3.000
 8JS  H4   C13  C12  119.55  3.000
 8JS  C4   C13  C12  120.55  3.000
 8JS  H5   C17  C18  120.54  3.000
 8JS  H5   C17  C16  120.65  3.000
 8JS  C18  C17  C16  118.81  3.000
 8JS  H6   C20  C18  120.67  3.000
 8JS  H6   C20  C21  120.78  3.000
 8JS  C18  C20  C21  118.55  3.000
 8JS  H7   C6   C7   120.92  3.000
 8JS  H7   C6   C5   119.25  3.000
 8JS  C7   C6   C5   119.82  3.000
 8JS  H8   C12  C7   121.23  3.000
 8JS  H8   C12  C13  119.52  3.000
 8JS  C7   C12  C13  119.25  3.000
 8JS  N14  C15  C21  119.00  3.000
 8JS  C21  C15  C16  119.85  3.000
 8JS  N14  C15  C16  121.09  3.000
 8JS  N3   C4   C13  117.42  3.000
 8JS  C13  C4   C5   119.63  3.000
 8JS  N3   C4   C5   122.87  3.000
 8JS  F19  C18  C20  118.96  3.000
 8JS  C20  C18  C17  122.11  3.000
 8JS  F19  C18  C17  118.92  3.000
 8JS  S8   C7   C12  119.03  3.000
 8JS  S8   C7   C6   120.15  3.000
 8JS  C12  C7   C6   120.81  3.000
 8JS  S1   C2   N3   124.25  3.000
 8JS  N3   C2   N14  112.70  3.000
 8JS  S1   C2   N14  123.05  3.000
 8JS  H10  N10  H9   110.25  3.000
 8JS  H10  N10  S8   111.32  3.000
 8JS  H9   N10  S8   112.75  3.000
 8JS  H11  N14  C2   118.13  3.000
 8JS  H11  N14  C15  115.74  3.000
 8JS  C2   N14  C15  125.83  3.000
 8JS  H12  N3   C2   116.42  3.000
 8JS  H12  N3   C4   114.17  3.000
 8JS  C2   N3   C4   128.42  3.000
 8JS  O11  S8   O9   118.05  3.000
 8JS  O9   S8   N10  105.68  3.000
 8JS  O11  S8   N10  112.98  3.000
 8JS  O9   S8   C7   109.57  3.000
 8JS  O11  S8   C7   107.98  3.000
 8JS  N10  S8   C7   101.26  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
 8JS  CONST_01  C20  C18  C17  C16    0.00   0.0  0
 8JS  CONST_02  C20  C21  C15  C16    0.00   0.0  0
 8JS  CONST_03  C17  C16  C15  C21    0.00   0.0  0
 8JS  CONST_04  C17  C18  C20  C21    0.00   0.0  0
 8JS  CONST_05  C12  C13  C4   C5     0.00   0.0  0
 8JS  CONST_06  C12  C7   C6   C5     0.00   0.0  0
 8JS  CONST_07  C6   C5   C4   C13    0.00   0.0  0
 8JS  CONST_08  C6   C7   C12  C13    0.00   0.0  0
 8JS  CONST_09  C18  C17  C16  C15    0.00   0.0  0
 8JS  CONST_10  C18  C20  C21  C15    0.00   0.0  0
 8JS  CONST_11  C7   C6   C5   C4     0.00   0.0  0
 8JS  CONST_12  C7   C12  C13  C4     0.00   0.0  0
 8JS  CONST_13  F19  C18  C17  C16  180.00   0.0  0
 8JS  CONST_14  F19  C18  C20  C21  180.00   0.0  0
 8JS  CONST_15  S8   C7   C6   C5   180.00   0.0  0
 8JS  CONST_16  S8   C7   C12  C13  180.00   0.0  0
 8JS  CONST_17  N14  C15  C16  C17  180.00   0.0  0
 8JS  CONST_18  N14  C15  C21  C20  180.00   0.0  0
 8JS  CONST_19  N3   C4   C5   C6   180.00   0.0  0
 8JS  CONST_20  N3   C4   C13  C12  180.00   0.0  0
 8JS  CONST_21  H2   C21  C15  C16  180.00   0.0  0
 8JS  CONST_22  H1   C16  C15  C21  180.00   0.0  0
 8JS  CONST_23  H4   C13  C4   C5   180.00   0.0  0
 8JS  CONST_24  H3   C5   C4   C13  180.00   0.0  0
 8JS  CONST_25  H6   C20  C18  C17  180.00   0.0  0
 8JS  CONST_26  H5   C17  C18  C20  180.00   0.0  0
 8JS  CONST_27  H8   C12  C7   C6   180.00   0.0  0
 8JS  CONST_28  H7   C6   C7   C12  180.00   0.0  0
 8JS  CONST_35  S1   C2   N14  C15    0.00   0.0  0
 8JS  CONST_36  N3   C2   N14  C15  180.00   0.0  0
 8JS  CONST_37  S1   C2   N3   C4     0.00   0.0  0
 8JS  CONST_38  N14  C2   N3   C4   180.00   0.0  0
 8JS  Var_01    N10  S8   C7   C6   114.04  30.0  2
 8JS  Var_02    H9   N10  S8   C7   -73.34  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
 8JS  plan-1  C16  0.020
 8JS  plan-1  C21  0.020
 8JS  plan-1  C17  0.020
 8JS  plan-1  C20  0.020
 8JS  plan-1  C15  0.020
 8JS  plan-1  C18  0.020
 8JS  plan-1  N14  0.020
 8JS  plan-1  F19  0.020
 8JS  plan-1  H1   0.020
 8JS  plan-1  H2   0.020
 8JS  plan-1  H5   0.020
 8JS  plan-1  H6   0.020
 8JS  plan-2  C5   0.020
 8JS  plan-2  C13  0.020
 8JS  plan-2  C6   0.020
 8JS  plan-2  C12  0.020
 8JS  plan-2  C4   0.020
 8JS  plan-2  C7   0.020
 8JS  plan-2  N3   0.020
 8JS  plan-2  S8   0.020
 8JS  plan-2  H3   0.020
 8JS  plan-2  H4   0.020
 8JS  plan-2  H7   0.020
 8JS  plan-2  H8   0.020
 8JS  plan-3  C15  0.020
 8JS  plan-3  C4   0.020
 8JS  plan-3  C2   0.020
 8JS  plan-3  N14  0.020
 8JS  plan-3  N3   0.020
 8JS  plan-3  S1   0.020
 8JS  plan-3  H11  0.020
 8JS  plan-3  H12  0.020

