# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:40:45 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](C(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
 9O0  9O0  '(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid'  ligand  11  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9O0
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
 9O0  OAE  O  OC    -1  -0.568  -1.7291  -1.2578  -0.2238
 9O0  CAG  C  C      0   0.390  -1.4694  -0.0657  -0.0394
 9O0  OAF  O  O      0  -0.594  -2.1581   0.8105   0.5228
 9O0  CAH  C  CH1    0  -0.264  -0.1062   0.4727  -0.5723
 9O0  CAD  C  CT     0   0.970   1.0525  -0.2474   0.0914
 9O0  FAB  F  F      0  -0.307   1.1460  -1.5291  -0.2787
 9O0  FAI  F  F      0  -0.317   2.2296   0.3253  -0.2094
 9O0  FAA  F  F      0  -0.318   0.9547  -0.2285   1.4315
 9O0  OAC  O  OH1    0  -0.683  -0.0016   1.8362  -0.3086
 9O0  H2   H  HCH1   0   0.253  -0.0420   0.2677  -1.6496
 9O0  H3   H  HOH1   0   0.438  -0.8216   2.0062   0.1977

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
 9O0  OAC  CAH  single  1.393  0.020  1.393
 9O0  FAA  CAD  single  1.344  0.020  1.344
 9O0  FAI  CAD  single  1.343  0.020  1.343
 9O0  CAH  CAD  single  1.517  0.020  1.517
 9O0  CAH  CAG  single  1.560  0.020  1.560
 9O0  CAD  FAB  single  1.337  0.020  1.337
 9O0  OAF  CAG  deloc   1.248  0.020  1.248
 9O0  CAG  OAE  deloc   1.234  0.020  1.234
 9O0  CAH  H2   single  0.970  0.020  1.090
 9O0  OAC  H3   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
 9O0  CAH  CAG  OAF  113.19  3.000
 9O0  OAF  CAG  OAE  129.00  3.000
 9O0  CAH  CAG  OAE  117.80  3.000
 9O0  H2   CAH  OAC  111.35  3.000
 9O0  H2   CAH  CAD  107.22  3.000
 9O0  OAC  CAH  CAD  108.94  3.000
 9O0  H2   CAH  CAG  108.77  3.000
 9O0  CAD  CAH  CAG  110.75  3.000
 9O0  OAC  CAH  CAG  109.81  3.000
 9O0  FAA  CAD  FAI  106.33  3.000
 9O0  FAI  CAD  FAB  106.58  3.000
 9O0  FAA  CAD  FAB  107.13  3.000
 9O0  FAB  CAD  CAH  112.78  3.000
 9O0  FAI  CAD  CAH  111.65  3.000
 9O0  FAA  CAD  CAH  111.97  3.000
 9O0  H3   OAC  CAH  101.84  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9O0  chir_01  CAH  OAC  CAD  CAG  negativ

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
 9O0  plan-1  OAE  0.020
 9O0  plan-1  CAG  0.020
 9O0  plan-1  OAF  0.020
 9O0  plan-1  CAH  0.020

