# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:24:38 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-(trifluoromethyl)benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1cccc(c1)C(F)(F)F
#
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
 025  025  '3-(trifluoromethyl)benzenesulfonic acid'  ligand  19  14  .  2021-07-27  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_025
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
 025  C1   C  CR6   0  -0.215  -0.9888   0.4531   0.0803
 025  S11  S  S     0   1.477  -2.5377  -0.3871   0.1725
 025  O24  O  OS    0  -0.633  -2.3630  -1.6666   0.8288
 025  O25  O  OS    0  -0.631  -3.5510   0.5206   0.6683
 025  C2   C  CR16  0  -0.217  -0.9689   1.8408   0.0768
 025  C3   C  CR16  0  -0.227   0.2536   2.4876   0.0200
 025  C4   C  CR16  0  -0.260   1.4328   1.7583  -0.0336
 025  C5   C  CR6   0  -0.177   1.3924   0.3705  -0.0304
 025  C6   C  CT    0   1.061   2.6476  -0.4476  -0.0705
 025  F61  F  F     0  -0.298   3.7396   0.3003  -0.2329
 025  F1   F  F     0  -0.310   2.8101  -1.1473   1.0600
 025  F6   F  F     0  -0.309   2.6216  -1.3366  -1.0711
 025  C10  C  CR16  0  -0.244   0.1752  -0.2950   0.0303
 025  H2   H  HCR6  0   0.299  -1.8835   2.4154   0.1240
 025  H3   H  HCR6  0   0.290   0.2905   3.5675   0.0212
 025  H4   H  HCR6  0   0.290   2.3744   2.2875  -0.0752
 025  H10  H  HCR6  0   0.307   0.1323  -1.3767   0.0424
 025  O1   O  OS    0  -0.712  -2.7519  -0.6198  -1.3938
 025  H1   H  H     0   0.508  -3.5480  -1.1530  -1.5695

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
 025  C1   S11  single    1.765  0.020  1.765
 025  C1   C2   aromatic  1.388  0.020  1.388
 025  C1   C10  aromatic  1.385  0.020  1.385
 025  S11  O24  double    1.449  0.020  1.449
 025  S11  O25  double    1.448  0.020  1.448
 025  C2   C3   aromatic  1.384  0.020  1.384
 025  C2   H2   single    0.930  0.020  1.080
 025  C3   C4   aromatic  1.388  0.020  1.388
 025  C3   H3   single    0.930  0.020  1.080
 025  C4   C5   aromatic  1.388  0.020  1.388
 025  C4   H4   single    0.930  0.020  1.080
 025  C5   C6   single    1.499  0.020  1.499
 025  C5   C10  aromatic  1.389  0.020  1.389
 025  C6   F61  single    1.333  0.020  1.333
 025  C6   F1   single    1.339  0.020  1.339
 025  C6   F6   single    1.339  0.020  1.339
 025  C10  H10  single    0.930  0.020  1.080
 025  S11  O1   single    1.598  0.020  1.598
 025  O1   H1   single    0.850  0.020  0.980

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
 025  C10  C1   C2   121.88  3.000
 025  C10  C1   S11  118.85  3.000
 025  C2   C1   S11  119.26  3.000
 025  O1   S11  O25  109.46  3.000
 025  O1   S11  O24  109.37  3.000
 025  O25  S11  O24  118.88  3.000
 025  O1   S11  C1    97.80  3.000
 025  O25  S11  C1   109.49  3.000
 025  O24  S11  C1   109.78  3.000
 025  H2   C2   C3   120.04  3.000
 025  H2   C2   C1   121.28  3.000
 025  C3   C2   C1   118.68  3.000
 025  H3   C3   C4   119.76  3.000
 025  H3   C3   C2   119.80  3.000
 025  C4   C3   C2   120.44  3.000
 025  H4   C4   C5   120.98  3.000
 025  H4   C4   C3   118.98  3.000
 025  C5   C4   C3   120.04  3.000
 025  C10  C5   C6   118.27  3.000
 025  C10  C5   C4   120.31  3.000
 025  C6   C5   C4   121.41  3.000
 025  F6   C6   F1   106.63  3.000
 025  F6   C6   F61  107.30  3.000
 025  F1   C6   F61  107.24  3.000
 025  F6   C6   C5   111.48  3.000
 025  F1   C6   C5   111.36  3.000
 025  F61  C6   C5   112.51  3.000
 025  H10  C10  C5   120.94  3.000
 025  H10  C10  C1   120.41  3.000
 025  C5   C10  C1   118.65  3.000
 025  H1   O1   S11  111.47  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
 025  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 025  CONST_02  C4   C5   C10  C1      0.00   0.0  0
 025  CONST_03  C5   C10  C1   C2      0.00   0.0  0
 025  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 025  CONST_05  C10  C1   C2   C3      0.00   0.0  0
 025  CONST_06  C10  C5   C4   C3      0.00   0.0  0
 025  CONST_07  C6   C5   C10  C1    180.00   0.0  0
 025  CONST_08  C3   C2   C1   S11   180.00   0.0  0
 025  CONST_09  C5   C10  C1   S11   180.00   0.0  0
 025  CONST_10  C6   C5   C4   C3    180.00   0.0  0
 025  CONST_11  H3   C3   C2   C1    180.00   0.0  0
 025  CONST_12  H10  C10  C1   C2    180.00   0.0  0
 025  CONST_13  H4   C4   C3   C2    180.00   0.0  0
 025  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 025  Var_01    C2   C1   S11  O24  -150.88  30.0  2
 025  Var_02    F61  C6   C5   C4     -5.85  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
 025  plan-1  C1   0.020
 025  plan-1  S11  0.020
 025  plan-1  C2   0.020
 025  plan-1  C3   0.020
 025  plan-1  C4   0.020
 025  plan-1  C5   0.020
 025  plan-1  C6   0.020
 025  plan-1  C10  0.020
 025  plan-1  H2   0.020
 025  plan-1  H3   0.020
 025  plan-1  H4   0.020
 025  plan-1  H10  0.020

