# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 23:41:16 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: trifluoromethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)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
 TFS  TFS  'trifluoromethanesulfonic acid'  ligand  9  8  .  2021-08-23  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TFS
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
 TFS  FAC   F  F   0  -0.268  -1.2955  -1.0958  -0.6292
 TFS  CAD   C  CT  0   0.828  -0.9276   0.0181  -0.0271
 TFS  FAG   F  F   0  -0.269  -1.3207   1.0605  -0.7337
 TFS  FAA   F  F   0  -0.273  -1.4638   0.0712   1.1788
 TFS  SAE   S  S   0   1.368   0.9055   0.0422   0.1797
 TFS  OAH   O  OS  0  -0.702   1.2691   0.2734  -1.3422
 TFS  OAF   O  OS  0  -0.605   1.2107   1.2218   0.9453
 TFS  OAB   O  OS  0  -0.607   1.3215  -1.2666   0.6163
 TFS  HOAH  H  H   0   0.527   2.0306  -0.2598  -1.6345

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
 TFS  CAD  FAC   single  1.319  0.020  1.319
 TFS  FAG  CAD   single  1.319  0.020  1.319
 TFS  FAA  CAD   single  1.321  0.020  1.321
 TFS  CAD  SAE   single  1.845  0.020  1.845
 TFS  OAF  SAE   double  1.439  0.020  1.439
 TFS  SAE  OAB   double  1.441  0.020  1.441
 TFS  SAE  OAH   single  1.582  0.020  1.582
 TFS  OAH  HOAH  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
 TFS  SAE   CAD  FAA  107.49  3.000
 TFS  SAE   CAD  FAG  110.23  3.000
 TFS  FAA   CAD  FAG  109.65  3.000
 TFS  SAE   CAD  FAC  109.84  3.000
 TFS  FAA   CAD  FAC  109.73  3.000
 TFS  FAG   CAD  FAC  109.87  3.000
 TFS  OAB   SAE  OAF  121.47  3.000
 TFS  OAB   SAE  OAH  110.97  3.000
 TFS  OAF   SAE  OAH  110.08  3.000
 TFS  OAH   SAE  CAD   97.03  3.000
 TFS  OAB   SAE  CAD  107.99  3.000
 TFS  OAF   SAE  CAD  106.32  3.000
 TFS  HOAH  OAH  SAE  112.84  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
 TFS  Var_01  OAF  SAE  CAD  FAC  -174.94  30.0  3

