# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 03:48:08 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 1,1,1,3,3,3-hexafluoropropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(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
 CFH  CFH  1,1,1,3,3,3-hexafluoropropan-2-ol  ligand  12  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CFH
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
 CFH  F7   F  F     0  -0.297  -2.3338   0.5209  -0.5645
 CFH  C1   C  CT    0   0.974  -1.2794  -0.0819  -0.0151
 CFH  F5   F  F     0  -0.302  -1.3969   0.0466   1.3114
 CFH  F6   F  F     0  -0.294  -1.3616  -1.3804  -0.3039
 CFH  C2   C  CH1   0  -0.334   0.0097   0.5556  -0.5451
 CFH  O4   O  OH1   0  -0.636   0.0293   1.9176  -0.2829
 CFH  C3   C  CT    0   0.975   1.2889  -0.1190  -0.0368
 CFH  F10  F  F     0  -0.294   1.3447  -1.4099  -0.3635
 CFH  F8   F  F     0  -0.297   2.3521   0.4790  -0.5744
 CFH  F9   F  F     0  -0.301   1.4143  -0.0306   1.2919
 CFH  H2   H  HCH1  0   0.338  -0.0007   0.4325  -1.6329
 CFH  HO4  H  HOH1  0   0.468   0.0397   2.0925   0.6664

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
 CFH  F7  C1   single  1.333  0.020  1.333
 CFH  C1  F5   single  1.338  0.020  1.338
 CFH  C1  F6   single  1.333  0.020  1.333
 CFH  C1  C2   single  1.533  0.020  1.533
 CFH  C2  O4   single  1.387  0.020  1.387
 CFH  C2  C3   single  1.533  0.020  1.533
 CFH  C3  F10  single  1.333  0.020  1.333
 CFH  C3  F8   single  1.333  0.020  1.333
 CFH  C3  F9   single  1.338  0.020  1.338
 CFH  C2  H2   single  0.970  0.020  1.090
 CFH  O4  HO4  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
 CFH  C2   C1  F6   112.47  3.000
 CFH  C2   C1  F5   112.14  3.000
 CFH  F6   C1  F5   107.64  3.000
 CFH  C2   C1  F7   109.55  3.000
 CFH  F6   C1  F7   107.61  3.000
 CFH  F5   C1  F7   107.20  3.000
 CFH  H2   C2  C3   106.73  3.000
 CFH  H2   C2  O4   107.36  3.000
 CFH  C3   C2  O4   110.95  3.000
 CFH  H2   C2  C1   106.79  3.000
 CFH  C3   C2  C1   113.84  3.000
 CFH  O4   C2  C1   110.79  3.000
 CFH  HO4  O4  C2   111.34  3.000
 CFH  F9   C3  F8   107.23  3.000
 CFH  F9   C3  F10  107.68  3.000
 CFH  F8   C3  F10  107.59  3.000
 CFH  F9   C3  C2   112.25  3.000
 CFH  F8   C3  C2   109.54  3.000
 CFH  F10  C3  C2   112.33  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
 CFH  Var_01  O4   C2  C1  F7  57.47  30.0  3
 CFH  Var_02  F10  C3  C2  C1  58.95  30.0  3

