# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:22:50 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  18  14  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.195  -0.9996   0.4597   0.0323
 025  S11  S  S      0   1.419  -2.5819  -0.3862  -0.0080
 025  O24  O  OS     0  -0.743  -2.3806  -1.6234   0.7635
 025  O25  O  OS     0  -0.742  -3.5407   0.5464   0.6051
 025  C2   C  CR16   0  -0.248  -0.9482   1.8475  -0.0003
 025  C3   C  CR16   0  -0.228   0.2797   2.4889  -0.0372
 025  C4   C  CR16   0  -0.286   1.4574   1.7549  -0.0439
 025  C5   C  CR6    0  -0.177   1.3983   0.3683  -0.0101
 025  C6   C  CT     0   1.053   2.6429  -0.4626   0.0050
 025  F61  F  F      0  -0.302   3.7514   0.2654  -0.1527
 025  F1   F  F      0  -0.314   2.7756  -1.1332   1.1592
 025  F6   F  F      0  -0.313   2.6362  -1.3840  -0.9687
 025  C10  C  CR16   0  -0.278   0.1700  -0.2827   0.0298
 025  H2   H  HCR6   0   0.276  -1.8587   2.4313   0.0118
 025  H3   H  HCR6   0   0.273   0.3234   3.5692  -0.0587
 025  H4   H  HCR6   0   0.276   2.4047   2.2749  -0.0729
 025  H10  H  HCR6   0   0.283   0.1189  -1.3638   0.0664
 025  O1   O  OS    -1  -0.753  -2.8298  -0.6232  -1.4393

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    1.795  0.020  1.795
 025  C1   C2   aromatic  1.389  0.020  1.389
 025  C1   C10  aromatic  1.385  0.020  1.385
 025  S11  O24  deloc     1.472  0.020  1.472
 025  S11  O25  deloc     1.471  0.020  1.471
 025  C2   C3   aromatic  1.386  0.020  1.386
 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    1.497  0.020  1.497
 025  C5   C10  aromatic  1.391  0.020  1.391
 025  C6   F61  single    1.336  0.020  1.336
 025  C6   F1   single    1.341  0.020  1.341
 025  C6   F6   single    1.341  0.020  1.341
 025  C10  H10  single    0.930  0.020  1.080
 025  S11  O1   deloc     1.472  0.020  1.472

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   120.27  3.000
 025  C10  C1   S11  119.46  3.000
 025  C2   C1   S11  120.20  3.000
 025  O1   S11  O25  113.42  3.000
 025  O1   S11  O24  113.41  3.000
 025  O25  S11  O24  113.79  3.000
 025  O1   S11  C1   104.26  3.000
 025  O25  S11  C1   105.45  3.000
 025  O24  S11  C1   105.30  3.000
 025  H2   C2   C3   119.76  3.000
 025  H2   C2   C1   120.52  3.000
 025  C3   C2   C1   119.72  3.000
 025  H3   C3   C4   119.61  3.000
 025  H3   C3   C2   119.92  3.000
 025  C4   C3   C2   120.48  3.000
 025  H4   C4   C5   121.23  3.000
 025  H4   C4   C3   119.29  3.000
 025  C5   C4   C3   119.48  3.000
 025  C10  C5   C6   118.32  3.000
 025  C10  C5   C4   120.39  3.000
 025  C6   C5   C4   121.29  3.000
 025  F6   C6   F1   106.37  3.000
 025  F6   C6   F61  107.04  3.000
 025  F1   C6   F61  106.98  3.000
 025  F6   C6   C5   111.72  3.000
 025  F1   C6   C5   111.62  3.000
 025  F61  C6   C5   112.73  3.000
 025  H10  C10  C5   120.66  3.000
 025  H10  C10  C1   119.67  3.000
 025  C5   C10  C1   119.66  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  -148.96  30.0  2
 025  Var_02    F61  C6   C5   C4     -6.32  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

