# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:49:36 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)cc(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
 KFH  KFH  2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide  ligand  17  14  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KFH
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
 KFH  C4  C  CR6   0   0.428  16.4117   3.5918  13.6618
 KFH  C5  C  CR6   0   0.509  15.8643   2.5853  14.4292
 KFH  N   N  NC2   0  -0.903  15.8171   0.4403  16.7757
 KFH  C   C  CR6   0  -0.598  15.3366   2.8512  15.6875
 KFH  O   O  OS    0  -0.628  14.2321   1.9957  17.9038
 KFH  C1  C  CR6   0   0.464  15.3615   4.1591  16.1503
 KFH  C2  C  CR6   0   0.426  15.9112   5.1606  15.3643
 KFH  C3  C  CR16  0  -0.551  16.4373   4.8925  14.1215
 KFH  F   F  F     0  -0.273  14.8738   4.5011  17.3323
 KFH  F1  F  F     0  -0.293  15.9201   6.4047  15.8350
 KFH  F2  F  F     0  -0.291  16.9131   3.2944  12.4667
 KFH  F3  F  F     0  -0.282  15.8601   1.3441  13.9569
 KFH  O1  O  OS    0  -0.642  13.6199   0.9064  15.7215
 KFH  S   S  S     0   1.414  14.6103   1.4905  16.6024
 KFH  H1  H  HNC2  0   0.440  16.4036   0.4858  17.5959
 KFH  H2  H  HNC2  0   0.439  15.8446  -0.3945  16.2099
 KFH  H3  H  HCR6  0   0.341  16.8628   5.6838  13.5181

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
 KFH  F2  C4  single    1.330  0.020  1.330
 KFH  C4  C3  aromatic  1.380  0.020  1.380
 KFH  C4  C5  aromatic  1.379  0.020  1.379
 KFH  C3  C2  aromatic  1.376  0.020  1.376
 KFH  F3  C5  single    1.328  0.020  1.328
 KFH  C5  C   aromatic  1.390  0.020  1.390
 KFH  C2  F1  single    1.330  0.020  1.330
 KFH  C2  C1  aromatic  1.387  0.020  1.387
 KFH  C   C1  aromatic  1.388  0.020  1.388
 KFH  C   S   single    1.793  0.020  1.793
 KFH  C1  F   single    1.324  0.020  1.324
 KFH  N   S   single    1.609  0.020  1.609
 KFH  O1  S   double    1.448  0.020  1.448
 KFH  S   O   double    1.446  0.020  1.446
 KFH  N   H1  single    0.860  0.020  1.020
 KFH  N   H2  single    0.860  0.020  1.020
 KFH  C3  H3  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
 KFH  F2  C4  C3  120.22  3.000
 KFH  C3  C4  C5  120.66  3.000
 KFH  F2  C4  C5  119.12  3.000
 KFH  F3  C5  C   119.97  3.000
 KFH  C   C5  C4  120.99  3.000
 KFH  F3  C5  C4  119.04  3.000
 KFH  H2  N   H1  118.51  3.000
 KFH  H2  N   S   120.01  3.000
 KFH  H1  N   S   119.59  3.000
 KFH  S   C   C1  123.52  3.000
 KFH  S   C   C5  118.06  3.000
 KFH  C1  C   C5  118.38  3.000
 KFH  F   C1  C2  117.76  3.000
 KFH  F   C1  C   122.32  3.000
 KFH  C2  C1  C   119.92  3.000
 KFH  F1  C2  C3  119.96  3.000
 KFH  F1  C2  C1  118.52  3.000
 KFH  C3  C2  C1  121.52  3.000
 KFH  H3  C3  C2  120.76  3.000
 KFH  H3  C3  C4  120.71  3.000
 KFH  C2  C3  C4  118.53  3.000
 KFH  O1  S   O   120.62  3.000
 KFH  O   S   C   107.45  3.000
 KFH  O1  S   C   105.82  3.000
 KFH  O   S   N   109.10  3.000
 KFH  O1  S   N   108.37  3.000
 KFH  C   S   N   104.27  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
 KFH  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 KFH  CONST_02  C1  C   C5  C4    0.00   0.0  0
 KFH  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 KFH  CONST_04  C2  C1  C   C5    0.00   0.0  0
 KFH  CONST_05  C3  C4  C5  C     0.00   0.0  0
 KFH  CONST_06  C3  C2  C1  C     0.00   0.0  0
 KFH  CONST_07  F1  C2  C3  C4  180.00   0.0  0
 KFH  CONST_08  S   C   C5  C4  180.00   0.0  0
 KFH  CONST_09  F   C1  C   C5  180.00   0.0  0
 KFH  CONST_10  F2  C4  C5  C   180.00   0.0  0
 KFH  CONST_11  F1  C2  C1  C   180.00   0.0  0
 KFH  CONST_12  F3  C5  C   C1  180.00   0.0  0
 KFH  CONST_13  F2  C4  C3  C2  180.00   0.0  0
 KFH  CONST_14  S   C   C1  C2  180.00   0.0  0
 KFH  CONST_15  F3  C5  C4  C3  180.00   0.0  0
 KFH  CONST_16  F   C1  C2  C3  180.00   0.0  0
 KFH  CONST_17  H3  C3  C4  C5  180.00   0.0  0
 KFH  Var_01    N   S   C   C5   59.97  30.0  2
 KFH  Var_02    H1  N   S   C    91.59  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
 KFH  plan-1  C4  0.020
 KFH  plan-1  C5  0.020
 KFH  plan-1  C   0.020
 KFH  plan-1  C1  0.020
 KFH  plan-1  C2  0.020
 KFH  plan-1  C3  0.020
 KFH  plan-1  F   0.020
 KFH  plan-1  F1  0.020
 KFH  plan-1  F2  0.020
 KFH  plan-1  F3  0.020
 KFH  plan-1  S   0.020
 KFH  plan-1  H3  0.020

