# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:04:19 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,3-bis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(F)c1F
#
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
 K5W  K5W  2,3-bis(fluoranyl)benzenesulfonamide  ligand  17  12  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K5W
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
 K5W  O1  O  OS    0  -0.654  -28.9296   1.2875  16.9149
 K5W  C1  C  CR16  0  -0.225  -26.1561   2.3935  14.7985
 K5W  C2  C  CR16  0  -0.243  -25.7646   3.4617  14.0050
 K5W  C3  C  CR16  0  -0.391  -26.1376   4.7575  14.3295
 K5W  C4  C  CR6   0   0.416  -26.9048   4.9747  15.4558
 K5W  C5  C  CR6   0   0.470  -27.3007   3.9181  16.2537
 K5W  N   N  NC2   0  -0.895  -26.8651  -0.0262  16.3232
 K5W  C   C  CR6   0  -0.389  -26.9285   2.6245  15.9278
 K5W  O   O  OS    0  -0.656  -26.8345   1.5271  18.2888
 K5W  F1  F  F     0  -0.286  -28.0389   4.1566  17.3357
 K5W  S   S  S     0   1.397  -27.4806   1.3184  17.0051
 K5W  H1  H  HCR6  0   0.296  -25.8655   1.3849  14.5434
 K5W  H2  H  HCR6  0   0.287  -25.1633   3.2832  13.1251
 K5W  H3  H  HCR6  0   0.306  -25.8378   5.5970  13.7161
 K5W  H4  H  HNC2  0   0.433  -26.1688  -0.5109  16.8739
 K5W  H5  H  HNC2  0   0.432  -27.5342  -0.6311  15.8658
 K5W  F   F  F     0  -0.298  -27.2784   6.2085  15.7962

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
 K5W  C2  C3  aromatic  1.387  0.020  1.387
 K5W  C2  C1  aromatic  1.387  0.020  1.387
 K5W  C3  C4  aromatic  1.380  0.020  1.380
 K5W  C1  C   aromatic  1.388  0.020  1.388
 K5W  C4  F   single    1.333  0.020  1.333
 K5W  C4  C5  aromatic  1.382  0.020  1.382
 K5W  C   C5  aromatic  1.385  0.020  1.385
 K5W  C   S   single    1.781  0.020  1.781
 K5W  C5  F1  single    1.331  0.020  1.331
 K5W  N   S   single    1.628  0.020  1.628
 K5W  O1  S   double    1.452  0.020  1.452
 K5W  S   O   double    1.452  0.020  1.452
 K5W  C1  H1  single    0.930  0.020  1.080
 K5W  C2  H2  single    0.930  0.020  1.080
 K5W  C3  H3  single    0.930  0.020  1.080
 K5W  N   H4  single    0.890  0.020  1.040
 K5W  N   H5  single    0.890  0.020  1.040

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
 K5W  H1  C1  C   119.83  3.000
 K5W  H1  C1  C2  120.54  3.000
 K5W  C   C1  C2  119.63  3.000
 K5W  H2  C2  C3  119.64  3.000
 K5W  H2  C2  C1  119.71  3.000
 K5W  C3  C2  C1  120.65  3.000
 K5W  H3  C3  C4  119.65  3.000
 K5W  H3  C3  C2  121.18  3.000
 K5W  C4  C3  C2  119.18  3.000
 K5W  F   C4  C5  118.68  3.000
 K5W  C5  C4  C3  120.68  3.000
 K5W  F   C4  C3  120.65  3.000
 K5W  F1  C5  C   120.50  3.000
 K5W  F1  C5  C4  119.41  3.000
 K5W  C   C5  C4  120.09  3.000
 K5W  H5  N   H4  114.52  3.000
 K5W  H5  N   S   115.67  3.000
 K5W  H4  N   S   115.33  3.000
 K5W  S   C   C5  117.35  3.000
 K5W  S   C   C1  122.88  3.000
 K5W  C5  C   C1  119.78  3.000
 K5W  O   S   C   106.94  3.000
 K5W  O   S   N   108.70  3.000
 K5W  C   S   N   103.60  3.000
 K5W  O   S   O1  120.13  3.000
 K5W  N   S   O1  109.48  3.000
 K5W  C   S   O1  106.70  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
 K5W  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 K5W  CONST_02  C4  C5  C   C1     0.00   0.0  0
 K5W  CONST_03  C5  C4  C3  C2     0.00   0.0  0
 K5W  CONST_04  C5  C   C1  C2     0.00   0.0  0
 K5W  CONST_05  C   C1  C2  C3     0.00   0.0  0
 K5W  CONST_06  C   C5  C4  C3     0.00   0.0  0
 K5W  CONST_07  F1  C5  C   C1   180.00   0.0  0
 K5W  CONST_08  F   C4  C3  C2   180.00   0.0  0
 K5W  CONST_09  S   C   C1  C2   180.00   0.0  0
 K5W  CONST_10  F1  C5  C4  C3   180.00   0.0  0
 K5W  CONST_11  S   C   C5  C4   180.00   0.0  0
 K5W  CONST_12  F   C4  C5  C    180.00   0.0  0
 K5W  CONST_13  H3  C3  C2  C1   180.00   0.0  0
 K5W  CONST_14  H1  C1  C2  C3   180.00   0.0  0
 K5W  CONST_15  H2  C2  C3  C4   180.00   0.0  0
 K5W  Var_01    C1  C   S   O1  -115.43  30.0  3
 K5W  Var_02    H4  N   S   C    114.68  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
 K5W  plan-1  C1  0.020
 K5W  plan-1  C2  0.020
 K5W  plan-1  C3  0.020
 K5W  plan-1  C4  0.020
 K5W  plan-1  C5  0.020
 K5W  plan-1  C   0.020
 K5W  plan-1  F1  0.020
 K5W  plan-1  S   0.020
 K5W  plan-1  H1  0.020
 K5W  plan-1  H2  0.020
 K5W  plan-1  H3  0.020
 K5W  plan-1  F   0.020

