# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:42:43 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: 2,2,2-trifluoroethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(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
 ETF  ETF  '2,2,2-trifluoroethanol   '  ligand  9  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ETF
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
 ETF  C1   C  CT    0   0.957   0.0161   0.0062  -0.3059
 ETF  C2   C  CH2   0  -0.292   0.8578   0.0192   0.9474
 ETF  O    O  OH1   0  -0.649  -0.0073   0.0725   2.0432
 ETF  F1   F  F     0  -0.310   0.7977  -0.0439  -1.3926
 ETF  F2   F  F     0  -0.308  -0.8032  -1.0505  -0.3559
 ETF  F3   F  F     0  -0.307  -0.7489   1.0977  -0.4147
 ETF  H21  H  HCH2  0   0.229   1.5298   0.8832   0.8908
 ETF  H22  H  HCH2  0   0.228   1.4837  -0.8805   0.9399
 ETF  HO   H  HOH1  0   0.451   0.5268   0.0679   2.8402

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
 ETF  C1  C2   single  1.510  0.020  1.510
 ETF  C1  F1   single  1.340  0.020  1.340
 ETF  C1  F2   single  1.338  0.020  1.338
 ETF  C1  F3   single  1.337  0.020  1.337
 ETF  C2  O    single  1.397  0.020  1.397
 ETF  C2  H21  single  0.970  0.020  1.090
 ETF  C2  H22  single  0.970  0.020  1.090
 ETF  O   HO   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
 ETF  F3   C1  F2   106.93  3.000
 ETF  F3   C1  F1   107.35  3.000
 ETF  F2   C1  F1   107.30  3.000
 ETF  F3   C1  C2   112.30  3.000
 ETF  F2   C1  C2   112.29  3.000
 ETF  F1   C1  C2   110.39  3.000
 ETF  H22  C2  H21  107.25  3.000
 ETF  H22  C2  O    112.97  3.000
 ETF  H21  C2  O    112.96  3.000
 ETF  H22  C2  C1   107.79  3.000
 ETF  H21  C2  C1   107.80  3.000
 ETF  O    C2  C1   107.83  3.000
 ETF  HO   O   C2   107.86  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
 ETF  Var_01  F1  C1  C2  O  179.97  30.0  3

