# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 14:19:34 2022
#   Inital geometry file: a 26 line input string
#   Ligand name: trifluoroacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 TFA  TFA  'trifluoroacetic acid     '  ligand  7  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TFA
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
 TFA  C1   C  C    0   0.262  42.8558  20.8085  36.2910
 TFA  C2   C  CT   0   0.860  43.2944  22.1382  35.6187
 TFA  O    O  O    0  -0.581  43.4614  19.8215  35.8574
 TFA  F1   F  F    0  -0.330  44.5602  22.4505  35.9536
 TFA  F2   F  F    0  -0.326  43.2631  22.0579  34.2775
 TFA  F3   F  F    0  -0.316  42.5397  23.1918  35.9556
 TFA  OXT  O  OC  -1  -0.568  41.9892  20.9081  37.1641

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
 TFA  C1  C2   single  1.553  0.020  1.553
 TFA  C1  O    deloc   1.236  0.020  1.236
 TFA  C1  OXT  deloc   1.234  0.020  1.234
 TFA  C2  F1   single  1.346  0.020  1.346
 TFA  C2  F2   single  1.344  0.020  1.344
 TFA  C2  F3   single  1.339  0.020  1.339

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
 TFA  OXT  C1  O   131.03  3.000
 TFA  OXT  C1  C2  115.81  3.000
 TFA  O    C1  C2  113.16  3.000
 TFA  F3   C2  F2  106.56  3.000
 TFA  F3   C2  F1  106.54  3.000
 TFA  F2   C2  F1  106.50  3.000
 TFA  F3   C2  C1  113.93  3.000
 TFA  F2   C2  C1  111.98  3.000
 TFA  F1   C2  C1  110.89  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
 TFA  Var_01  F1  C2  C1  O  -67.53  30.0  3

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
 TFA  plan-1  C1   0.020
 TFA  plan-1  C2   0.020
 TFA  plan-1  O    0.020
 TFA  plan-1  OXT  0.020

