# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:47:14 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(O)(C(F)(F)F)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
 BFM  BFM  '3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid'  ligand  14  13  .  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_BFM
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
 BFM  O01  O  OH1    0  -0.640   0.1695   0.0863   1.7830
 BFM  C02  C  CT     0  -0.171   0.0472   0.1434   0.4096
 BFM  C03  C  C      0   0.333   0.3969   1.6174  -0.0657
 BFM  O04  O  OC    -1  -0.729   0.6715   2.3534   0.8992
 BFM  O05  O  O      0  -0.393   0.3017   1.8807  -1.2608
 BFM  C06  C  CT     0   1.031   1.0080  -0.8885  -0.2003
 BFM  F07  F  F      0  -0.253   0.6338  -2.1478   0.0759
 BFM  F08  F  F      0  -0.222   1.1333  -0.8105  -1.5222
 BFM  F09  F  F      0  -0.403   2.2267  -0.7209   0.3218
 BFM  C10  C  CT     0   1.014  -1.4133  -0.1533   0.0366
 BFM  F11  F  F      0  -0.366  -1.9132  -1.1774   0.7316
 BFM  F12  F  F      0  -0.342  -2.1881   0.9054   0.3058
 BFM  F13  F  F      0  -0.318  -1.5717  -0.4393  -1.2582
 BFM  H1   H  HOH1   0   0.459   0.4113   1.0167   2.0004

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
 BFM  O01  C02  single  1.380  0.020  1.380
 BFM  F08  C06  single  1.330  0.020  1.330
 BFM  F09  C06  single  1.336  0.020  1.336
 BFM  C06  C02  single  1.536  0.020  1.536
 BFM  C06  F07  single  1.342  0.020  1.342
 BFM  C02  C03  single  1.588  0.020  1.588
 BFM  C02  C10  single  1.536  0.020  1.536
 BFM  O05  C03  deloc   1.227  0.020  1.227
 BFM  F11  C10  single  1.335  0.020  1.335
 BFM  C03  O04  deloc   1.244  0.020  1.244
 BFM  C10  F12  single  1.339  0.020  1.339
 BFM  C10  F13  single  1.335  0.020  1.335
 BFM  O01  H1   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
 BFM  H1   O01  C02  101.66  3.000
 BFM  C10  C02  C06  111.62  3.000
 BFM  C10  C02  C03  108.42  3.000
 BFM  C06  C02  C03  111.53  3.000
 BFM  C10  C02  O01  108.54  3.000
 BFM  C03  C02  O01  108.47  3.000
 BFM  C06  C02  O01  108.17  3.000
 BFM  O05  C03  O04  130.19  3.000
 BFM  O04  C03  C02  111.44  3.000
 BFM  O05  C03  C02  118.26  3.000
 BFM  F09  C06  F08  107.16  3.000
 BFM  F09  C06  F07  106.95  3.000
 BFM  F08  C06  F07  106.60  3.000
 BFM  F07  C06  C02  111.97  3.000
 BFM  F09  C06  C02  109.33  3.000
 BFM  F08  C06  C02  114.46  3.000
 BFM  F13  C10  F12  107.19  3.000
 BFM  F13  C10  F11  107.22  3.000
 BFM  F12  C10  F11  106.57  3.000
 BFM  F13  C10  C02  112.93  3.000
 BFM  F12  C10  C02  110.40  3.000
 BFM  F11  C10  C02  112.19  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
 BFM  Var_01  F08  C06  C02  O01  -170.92  30.0  3
 BFM  Var_02  O05  C03  C02  O01  -177.64  30.0  3
 BFM  Var_03  F11  C10  C02  O01   -43.50  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
 BFM  plan-1  C02  0.020
 BFM  plan-1  C03  0.020
 BFM  plan-1  O04  0.020
 BFM  plan-1  O05  0.020

