# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 15:10:01 2022
#   Inital geometry file: a 33 line input string
#   Ligand name: 1,1,1,3,3,3-hexafluoropropane-2,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(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
 FAC  FAC  1,1,1,3,3,3-hexafluoropropane-2,2-diol  ligand  13  11  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FAC
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
 FAC  C   C  CT    0   0.181  -0.6270   0.0078   0.0239
 FAC  O1  O  OH1   0  -0.620  -1.4592   1.1012   0.0324
 FAC  O2  O  OH1   0  -0.618  -1.4777  -1.0722   0.0339
 FAC  C1  C  CT    0   0.957   0.2148  -0.0064  -1.2839
 FAC  C2  C  CT    0   0.952   0.2494   0.0044   1.3090
 FAC  F1  F  F     0  -0.285  -0.5944   0.0036  -2.3336
 FAC  F2  F  F     0  -0.298   1.0115   1.0619  -1.3708
 FAC  F3  F  F     0  -0.298   0.9789  -1.0976  -1.3649
 FAC  F4  F  F     0  -0.285  -0.5312   0.0185   2.3804
 FAC  F5  F  F     0  -0.299   1.0184  -1.0856   1.3780
 FAC  F6  F  F     0  -0.297   1.0449   1.0739   1.3668
 FAC  H1  H  HOH1  0   0.455  -0.9770   1.9343   0.0014
 FAC  H2  H  HOH1  0   0.453  -1.0068  -1.9073   0.1232

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
 FAC  C   O1  single  1.374  0.020  1.374
 FAC  C   O2  single  1.375  0.020  1.375
 FAC  C   C1  single  1.555  0.020  1.555
 FAC  C   C2  single  1.556  0.020  1.556
 FAC  O1  H1  single  0.850  0.020  0.980
 FAC  O2  H2  single  0.850  0.020  0.980
 FAC  C1  F1  single  1.325  0.020  1.325
 FAC  C1  F2  single  1.336  0.020  1.336
 FAC  C1  F3  single  1.335  0.020  1.335
 FAC  C2  F4  single  1.326  0.020  1.326
 FAC  C2  F5  single  1.336  0.020  1.336
 FAC  C2  F6  single  1.334  0.020  1.334

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
 FAC  C2  C   C1  112.93  3.000
 FAC  C2  C   O2  109.93  3.000
 FAC  C1  C   O2  109.50  3.000
 FAC  C2  C   O1  109.74  3.000
 FAC  C1  C   O1  109.89  3.000
 FAC  O2  C   O1  104.50  3.000
 FAC  H1  O1  C   112.64  3.000
 FAC  H2  O2  C   112.30  3.000
 FAC  F3  C1  F2  107.97  3.000
 FAC  F3  C1  F1  107.92  3.000
 FAC  F2  C1  F1  107.85  3.000
 FAC  F3  C1  C   111.62  3.000
 FAC  F2  C1  C   111.74  3.000
 FAC  F1  C1  C   109.60  3.000
 FAC  F6  C2  F5  107.98  3.000
 FAC  F6  C2  F4  107.91  3.000
 FAC  F5  C2  F4  107.81  3.000
 FAC  F6  C2  C   111.72  3.000
 FAC  F5  C2  C   111.64  3.000
 FAC  F4  C2  C   109.63  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
 FAC  Var_01  F1  C1  C  O1  -56.81  30.0  3
 FAC  Var_02  F4  C2  C  O1   56.94  30.0  3

