# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:59:00 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  8  8  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.301  -1.3687  -1.0724  -0.6461
 TFS  CAD  C  CT   0   0.762  -0.9265   0.0193  -0.0221
 TFS  FAG  F  F    0  -0.301  -1.3991   1.0836  -0.6708
 TFS  FAA  F  F    0  -0.302  -1.4391   0.0263   1.2085
 TFS  SAE  S  S    0   1.319   0.9134   0.0444   0.0408
 TFS  OAH  O  OS  -1  -0.725   1.2994   0.0361  -1.3706
 TFS  OAF  O  OS   0  -0.726   1.1991   1.2894   0.7550
 TFS  OAB  O  OS   0  -0.726   1.2295  -1.1800   0.7777

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  1.333  0.020  1.333
 TFS  FAG  CAD  single  1.333  0.020  1.333
 TFS  FAA  CAD  single  1.333  0.020  1.333
 TFS  CAD  SAE  single  1.841  0.020  1.841
 TFS  OAF  SAE  deloc   1.463  0.020  1.463
 TFS  SAE  OAB  deloc   1.464  0.020  1.464
 TFS  SAE  OAH  deloc   1.463  0.020  1.463

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  110.65  3.000
 TFS  SAE  CAD  FAG  111.10  3.000
 TFS  FAA  CAD  FAG  107.98  3.000
 TFS  SAE  CAD  FAC  111.02  3.000
 TFS  FAA  CAD  FAC  107.99  3.000
 TFS  FAG  CAD  FAC  107.96  3.000
 TFS  OAB  SAE  OAF  115.07  3.000
 TFS  OAB  SAE  OAH  115.08  3.000
 TFS  OAF  SAE  OAH  115.09  3.000
 TFS  OAH  SAE  CAD  103.33  3.000
 TFS  OAB  SAE  CAD  102.80  3.000
 TFS  OAF  SAE  CAD  102.91  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  -179.71  30.0  3

