# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 04:26:06 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: trifluoromethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(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
 CFT  CFT  'trifluoromethane         '  ligand  5  4  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CFT
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
 CFT  C1   C  CH1   0   0.731  -0.0280   0.0061   0.3884
 CFT  FB1  F  F     0  -0.308   1.0201   0.6839  -0.0860
 CFT  FB2  F  F     0  -0.308  -1.1365   0.6002  -0.0599
 CFT  FB3  F  F     0  -0.308   0.0133  -1.2251  -0.1263
 CFT  H1   H  HCH1  0   0.193  -0.0140  -0.0248   1.4748

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
 CFT  C1  FB1  single  1.335  0.020  1.335
 CFT  C1  FB2  single  1.335  0.020  1.335
 CFT  C1  FB3  single  1.335  0.020  1.335
 CFT  C1  H1   single  0.970  0.020  1.090

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
 CFT  H1   C1  FB3  111.02  3.000
 CFT  H1   C1  FB2  111.04  3.000
 CFT  FB3  C1  FB2  107.86  3.000
 CFT  H1   C1  FB1  111.07  3.000
 CFT  FB3  C1  FB1  107.87  3.000
 CFT  FB2  C1  FB1  107.85  3.000

