# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:36:15 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  13  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 PERFECT
;

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   0.980   1.1057  -0.3122   0.1653
 9O3  CAB  C  C     0   0.503  -1.4386  -0.1015   0.2074
 9O3  CAH  C  CT    0   0.241  -0.1081   0.5578  -0.2284
 9O3  FAE  F  F     0  -0.299   1.2069  -1.4065  -0.5899
 9O3  FAF  F  F     0  -0.298   2.2396   0.3702   0.0304
 9O3  FAG  F  F     0  -0.301   1.0052  -0.7025   1.4392
 9O3  OAC  O  OH1   0  -0.572  -1.5767  -1.3112  -0.2831
 9O3  OAD  O  O     0  -0.411  -2.2454   0.4883   0.8721
 9O3  OAI  O  OH1   0  -0.648   0.0635   1.7437   0.4221
 9O3  OAJ  O  OH1   0  -0.643  -0.1198   0.7844  -1.5998
 9O3  H1   H  HOH1  0   0.503  -2.4381  -1.6904  -0.0442
 9O3  H2   H  HOH1  0   0.474  -0.7966   2.1134   0.6667
 9O3  H3   H  HOH1  0   0.472  -0.3312  -0.0157  -2.0971

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  1.363  0.020  1.363
 9O3  FAE  CAA  single  1.333  0.020  1.333
 9O3  FAG  CAA  single  1.336  0.020  1.336
 9O3  CAA  CAH  single  1.544  0.020  1.544
 9O3  CAA  FAF  single  1.330  0.020  1.330
 9O3  CAH  OAJ  single  1.390  0.020  1.390
 9O3  CAH  CAB  single  1.548  0.020  1.548
 9O3  OAD  CAB  double  1.200  0.020  1.200
 9O3  CAB  OAC  single  1.313  0.020  1.313
 9O3  OAC  H1   single  0.850  0.020  0.980
 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  108.10  3.000
 9O3  FAF  CAA  FAE  107.39  3.000
 9O3  FAG  CAA  FAE  107.82  3.000
 9O3  FAF  CAA  CAH  110.79  3.000
 9O3  FAG  CAA  CAH  110.40  3.000
 9O3  FAE  CAA  CAH  112.18  3.000
 9O3  OAD  CAB  OAC  126.09  3.000
 9O3  OAC  CAB  CAH  112.20  3.000
 9O3  OAD  CAB  CAH  121.64  3.000
 9O3  OAJ  CAH  OAI  109.27  3.000
 9O3  OAJ  CAH  CAB  109.88  3.000
 9O3  OAI  CAH  CAB  110.14  3.000
 9O3  CAB  CAH  CAA  111.34  3.000
 9O3  OAJ  CAH  CAA  110.49  3.000
 9O3  OAI  CAH  CAA  105.63  3.000
 9O3  H1   OAC  CAB  111.18  3.000
 9O3  H2   OAI  CAH  109.94  3.000
 9O3  H3   OAJ  CAH  112.01  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  CONST_01  H1   OAC  CAB  CAH  180.00   0.0  0
 9O3  Var_01    OAD  CAB  CAH  CAA  126.62  30.0  3
 9O3  Var_02    FAE  CAA  CAH  CAB   72.30  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
 9O3  plan-1  H1   0.020

