# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:17:46 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: fluoroacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CF
#
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
 FAH  FAH  'fluoroacetic acid        '  ligand  8  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FAH
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
 FAH  C     C  C     0   0.475   0.5490   0.0990  -0.0113
 FAH  F     F  F     0  -0.359  -1.8026   0.0623  -0.0500
 FAH  O     O  O     0  -0.430   0.5522   1.2996  -0.0164
 FAH  CH3   C  CH2   0  -0.105  -0.6960  -0.7532  -0.0220
 FAH  OXT   O  OH1   0  -0.590   1.6295  -0.6656   0.0044
 FAH  HH3   H  HCH2  0   0.259  -0.6975  -1.4026  -0.9000
 FAH  HH3A  H  HCH2  0   0.260  -0.7264  -1.3814   0.8711
 FAH  HOXT  H  HOH1  0   0.490   2.4311  -0.1204   0.0100

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
 FAH  O    C     double  1.201  0.020  1.201
 FAH  OXT  C     single  1.324  0.020  1.324
 FAH  C    CH3   single  1.509  0.020  1.509
 FAH  CH3  F     single  1.375  0.020  1.375
 FAH  CH3  HH3   single  0.970  0.020  1.090
 FAH  CH3  HH3A  single  0.970  0.020  1.090
 FAH  OXT  HOXT  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
 FAH  OXT   C    CH3  110.33  3.000
 FAH  CH3   C    O    124.54  3.000
 FAH  OXT   C    O    125.13  3.000
 FAH  HH3A  CH3  HH3  108.38  3.000
 FAH  HH3A  CH3  F    109.60  3.000
 FAH  HH3   CH3  F    109.59  3.000
 FAH  HH3A  CH3  C    110.00  3.000
 FAH  HH3   CH3  C    110.04  3.000
 FAH  F     CH3  C    109.23  3.000
 FAH  HOXT  OXT  C    110.50  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
 FAH  CONST_01  HOXT  OXT  C    O  0.00   0.0  0
 FAH  Var_01    O     C    CH3  F  0.52  30.0  1

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
 FAH  plan-1  C     0.020
 FAH  plan-1  O     0.020
 FAH  plan-1  CH3   0.020
 FAH  plan-1  OXT   0.020
 FAH  plan-1  HOXT  0.020

