# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 23:34:10 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O
#
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
 KBH  KBH  '4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid'  ligand  27  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KBH
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
 KBH  C1   C  CR6    0  -0.094  -2.9525  -0.6843   0.1039
 KBH  C2   C  CR16   0  -0.248  -2.2459  -1.8094   0.5100
 KBH  C3   C  CR16   0  -0.274  -0.8593  -1.8192   0.5252
 KBH  C7   C  CR16   0  -0.400   3.4248  -1.0068   1.3791
 KBH  C8   C  CR6    0   0.523   4.1032  -1.0653   0.1768
 KBH  C9   C  CR16   0  -0.398   3.4518  -1.0048  -1.0393
 KBH  C10  C  CR16   0  -0.262   2.0715  -0.8682  -1.0464
 KBH  C11  C  CR6    0  -0.318  -0.8462   0.4270  -0.2445
 KBH  C12  C  CR16   0  -0.257  -2.2353   0.4437  -0.2687
 KBH  F    F  F      0  -0.313   5.4387  -1.1950   0.1920
 KBH  C6   C  CR16   0  -0.250   2.0453  -0.8751   1.3541
 KBH  C5   C  CR6    0   0.003   1.3585  -0.7959   0.1463
 KBH  C4   C  CR6    0   0.167  -0.1203  -0.7061   0.1416
 KBH  C    C  C      0   0.417  -4.4794  -0.6708   0.0761
 KBH  O    O  OC    -1  -0.583  -5.0411  -1.7263   0.4159
 KBH  O1   O  O      0  -0.583  -5.0122   0.3937  -0.2840
 KBH  S    S  S      0   1.564  -0.0336   1.9420  -0.6117
 KBH  O3   O  OS     0  -0.604  -0.9916   3.0062  -0.7584
 KBH  O2   O  OS     0  -0.594   1.1516   2.1291   0.1784
 KBH  H1   H  HCR6   0   0.267  -2.7864  -2.6949   0.8160
 KBH  H2   H  HCR6   0   0.268  -0.3314  -2.7129   0.8317
 KBH  H3   H  HCR6   0   0.283   3.9608  -1.0632   2.3173
 KBH  H4   H  HCR6   0   0.284   4.0079  -1.0692  -1.9653
 KBH  H5   H  HCR6   0   0.268   1.5513  -0.8438  -1.9945
 KBH  H6   H  HCR6   0   0.281  -2.7767   1.3297  -0.5691
 KBH  H7   H  HCR6   0   0.268   1.5001  -0.8235   2.2877
 KBH  F1   F  F      0  -0.416   0.4863   1.6431  -2.0999

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
 KBH  F    C8   single    1.342  0.020  1.342
 KBH  C9   C8   aromatic  1.381  0.020  1.381
 KBH  C9   C10  aromatic  1.387  0.020  1.387
 KBH  C8   C7   aromatic  1.382  0.020  1.382
 KBH  C10  C5   aromatic  1.391  0.020  1.391
 KBH  C3   C2   aromatic  1.387  0.020  1.387
 KBH  C3   C4   aromatic  1.390  0.020  1.390
 KBH  C7   C6   aromatic  1.386  0.020  1.386
 KBH  C5   C6   aromatic  1.392  0.020  1.392
 KBH  C5   C4   single    1.481  0.020  1.481
 KBH  C2   C1   aromatic  1.389  0.020  1.389
 KBH  C4   C11  aromatic  1.400  0.020  1.400
 KBH  O1   C    deloc     1.244  0.020  1.244
 KBH  C1   C    single    1.527  0.020  1.527
 KBH  C1   C12  aromatic  1.388  0.020  1.388
 KBH  C    O    deloc     1.243  0.020  1.243
 KBH  C11  C12  aromatic  1.389  0.020  1.389
 KBH  C11  S    single    1.758  0.020  1.758
 KBH  O3   S    double    1.439  0.020  1.439
 KBH  S    O2   double    1.437  0.020  1.437
 KBH  C2   H1   single    0.930  0.020  1.080
 KBH  C3   H2   single    0.930  0.020  1.080
 KBH  C7   H3   single    0.930  0.020  1.080
 KBH  C9   H4   single    0.930  0.020  1.080
 KBH  C10  H5   single    0.930  0.020  1.080
 KBH  C12  H6   single    0.930  0.020  1.080
 KBH  C6   H7   single    0.930  0.020  1.080
 KBH  S    F1   single    1.604  0.020  1.604

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
 KBH  C    C1   C12  120.31  3.000
 KBH  C12  C1   C2   118.29  3.000
 KBH  C    C1   C2   121.40  3.000
 KBH  H1   C2   C3   119.39  3.000
 KBH  H1   C2   C1   119.44  3.000
 KBH  C3   C2   C1   121.17  3.000
 KBH  H2   C3   C4   118.69  3.000
 KBH  H2   C3   C2   119.78  3.000
 KBH  C4   C3   C2   121.53  3.000
 KBH  H3   C7   C6   120.90  3.000
 KBH  H3   C7   C8   120.60  3.000
 KBH  C6   C7   C8   118.49  3.000
 KBH  F    C8   C9   118.93  3.000
 KBH  C9   C8   C7   122.20  3.000
 KBH  F    C8   C7   118.87  3.000
 KBH  H4   C9   C10  120.86  3.000
 KBH  H4   C9   C8   120.57  3.000
 KBH  C10  C9   C8   118.57  3.000
 KBH  H5   C10  C5   120.24  3.000
 KBH  H5   C10  C9   119.03  3.000
 KBH  C5   C10  C9   120.71  3.000
 KBH  S    C11  C4   121.03  3.000
 KBH  S    C11  C12  116.62  3.000
 KBH  C4   C11  C12  122.20  3.000
 KBH  H6   C12  C11  121.03  3.000
 KBH  H6   C12  C1   118.82  3.000
 KBH  C11  C12  C1   120.15  3.000
 KBH  H7   C6   C5   119.82  3.000
 KBH  H7   C6   C7   119.37  3.000
 KBH  C5   C6   C7   120.81  3.000
 KBH  C4   C5   C6   119.92  3.000
 KBH  C4   C5   C10  120.79  3.000
 KBH  C6   C5   C10  119.21  3.000
 KBH  C5   C4   C11  124.58  3.000
 KBH  C11  C4   C3   116.65  3.000
 KBH  C5   C4   C3   118.76  3.000
 KBH  O1   C    O    127.76  3.000
 KBH  O    C    C1   116.06  3.000
 KBH  O1   C    C1   116.17  3.000
 KBH  F1   S    O2   105.49  3.000
 KBH  F1   S    O3   105.00  3.000
 KBH  O2   S    O3   120.59  3.000
 KBH  F1   S    C11  100.54  3.000
 KBH  O2   S    C11  112.25  3.000
 KBH  O3   S    C11  110.54  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
 KBH  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 KBH  CONST_02  C4   C11  C12  C1     0.00   0.0  0
 KBH  CONST_03  C5   C4   C3   C2   180.00   0.0  0
 KBH  CONST_04  C11  C4   C3   C2     0.00   0.0  0
 KBH  CONST_05  C11  C12  C1   C2     0.00   0.0  0
 KBH  CONST_06  C12  C1   C2   C3     0.00   0.0  0
 KBH  CONST_09  C12  C11  C4   C3     0.00   0.0  0
 KBH  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 KBH  CONST_11  C10  C5   C6   C7     0.00   0.0  0
 KBH  CONST_12  C4   C5   C6   C7   180.00   0.0  0
 KBH  CONST_13  C5   C10  C9   C8     0.00   0.0  0
 KBH  CONST_14  C5   C6   C7   C8     0.00   0.0  0
 KBH  CONST_15  C6   C7   C8   C9     0.00   0.0  0
 KBH  CONST_16  C6   C5   C10  C9     0.00   0.0  0
 KBH  CONST_17  C4   C5   C10  C9   180.00   0.0  0
 KBH  CONST_20  C5   C4   C11  C12  180.00   0.0  0
 KBH  CONST_21  S    C11  C12  C1   180.00   0.0  0
 KBH  CONST_22  C    C1   C2   C3   180.00   0.0  0
 KBH  CONST_23  S    C11  C4   C3   180.00   0.0  0
 KBH  CONST_24  F    C8   C9   C10  180.00   0.0  0
 KBH  CONST_25  C    C1   C12  C11  180.00   0.0  0
 KBH  CONST_26  C6   C7   C8   F    180.00   0.0  0
 KBH  CONST_27  S    C11  C4   C5     0.00   0.0  0
 KBH  CONST_28  H2   C3   C2   C1   180.00   0.0  0
 KBH  CONST_29  H6   C12  C1   C2   180.00   0.0  0
 KBH  CONST_30  H4   C9   C8   C7   180.00   0.0  0
 KBH  CONST_31  H5   C10  C9   C8   180.00   0.0  0
 KBH  CONST_32  H7   C6   C7   C8   180.00   0.0  0
 KBH  CONST_33  H3   C7   C8   C9   180.00   0.0  0
 KBH  CONST_34  H1   C2   C1   C12  180.00   0.0  0
 KBH  Var_01    O1   C    C1   C2   178.93  30.0  2
 KBH  Var_02    O3   S    C11  C12    5.51  30.0  2

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
 KBH  plan-1  C1   0.020
 KBH  plan-1  C2   0.020
 KBH  plan-1  C3   0.020
 KBH  plan-1  C11  0.020
 KBH  plan-1  C12  0.020
 KBH  plan-1  C5   0.020
 KBH  plan-1  C4   0.020
 KBH  plan-1  C    0.020
 KBH  plan-1  S    0.020
 KBH  plan-1  H1   0.020
 KBH  plan-1  H2   0.020
 KBH  plan-1  H6   0.020
 KBH  plan-2  C7   0.020
 KBH  plan-2  C8   0.020
 KBH  plan-2  C9   0.020
 KBH  plan-2  C10  0.020
 KBH  plan-2  F    0.020
 KBH  plan-2  C6   0.020
 KBH  plan-2  C5   0.020
 KBH  plan-2  C4   0.020
 KBH  plan-2  H3   0.020
 KBH  plan-2  H4   0.020
 KBH  plan-2  H5   0.020
 KBH  plan-2  H7   0.020
 KBH  plan-3  C1   0.020
 KBH  plan-3  C    0.020
 KBH  plan-3  O    0.020
 KBH  plan-3  O1   0.020

