# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:16:51 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 3,3,3-trifluoro-2,2-dihydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)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
 9O3  9O3  '3,3,3-trifluoro-2,2-dihydroxypropanoic acid'  ligand  12  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9O3
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
 9O3  CAA  C  CT     0   0.956   1.1032  -0.2439   0.2349
 9O3  CAB  C  C      0   0.362  -1.4404  -0.1499   0.0984
 9O3  CAH  C  CT     0   0.226  -0.0968   0.5402  -0.3144
 9O3  FAE  F  F      0  -0.310   1.1913  -1.4720  -0.2885
 9O3  FAF  F  F      0  -0.316   2.2610   0.3761  -0.0252
 9O3  FAG  F  F      0  -0.315   1.0230  -0.3897   1.5652
 9O3  OAC  O  OC    -1  -0.569  -1.7815  -1.1174  -0.5942
 9O3  OAD  O  O      0  -0.576  -2.0212   0.3857   1.0571
 9O3  OAI  O  OH1    0  -0.680  -0.0384   1.8097   0.2198
 9O3  OAJ  O  OH1    0  -0.677   0.0232   0.5914  -1.6975
 9O3  H2   H  HOH1   0   0.449  -0.8080   1.8535   0.8169
 9O3  H3   H  HOH1   0   0.450  -0.5410  -0.1103  -2.0530

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
 9O3  OAI  CAH  single  1.378  0.020  1.378
 9O3  FAE  CAA  single  1.338  0.020  1.338
 9O3  FAG  CAA  single  1.341  0.020  1.341
 9O3  CAA  CAH  single  1.535  0.020  1.535
 9O3  CAA  FAF  single  1.339  0.020  1.339
 9O3  CAH  OAJ  single  1.389  0.020  1.389
 9O3  CAH  CAB  single  1.566  0.020  1.566
 9O3  OAD  CAB  deloc   1.242  0.020  1.242
 9O3  CAB  OAC  deloc   1.238  0.020  1.238
 9O3  OAI  H2   single  0.850  0.020  0.980
 9O3  OAJ  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
 9O3  FAG  CAA  FAF  107.15  3.000
 9O3  FAF  CAA  FAE  106.98  3.000
 9O3  FAG  CAA  FAE  106.99  3.000
 9O3  FAF  CAA  CAH  111.71  3.000
 9O3  FAG  CAA  CAH  111.34  3.000
 9O3  FAE  CAA  CAH  112.36  3.000
 9O3  OAD  CAB  OAC  129.79  3.000
 9O3  OAC  CAB  CAH  115.69  3.000
 9O3  OAD  CAB  CAH  114.49  3.000
 9O3  OAJ  CAH  OAI  110.38  3.000
 9O3  OAJ  CAH  CAB  110.65  3.000
 9O3  OAI  CAH  CAB  109.88  3.000
 9O3  CAB  CAH  CAA  110.57  3.000
 9O3  OAJ  CAH  CAA  107.91  3.000
 9O3  OAI  CAH  CAA  107.38  3.000
 9O3  H2   OAI  CAH  104.20  3.000
 9O3  H3   OAJ  CAH  106.78  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
 9O3  Var_01  OAD  CAB  CAH  CAA  101.09  30.0  3
 9O3  Var_02  FAE  CAA  CAH  CAB   64.07  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
 9O3  plan-1  CAB  0.020
 9O3  plan-1  CAH  0.020
 9O3  plan-1  OAC  0.020
 9O3  plan-1  OAD  0.020

