# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:13:53 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: 2,2,2-tris(chloranyl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(Cl)(Cl)Cl
#
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
 8FH  8FH  2,2,2-tris(chloranyl)ethanol  ligand  9  6  .  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_8FH
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
 8FH  O01   O   OH1   0  -0.701   2.1277  -0.1575   1.0644
 8FH  C02   C   CH2   0  -0.106   0.7859  -0.0595   1.4218
 8FH  C03   C   CT    0  -0.207  -0.0471   0.0253   0.1528
 8FH  CL1   CL  CL    0   0.073  -1.7578   0.1053   0.6044
 8FH  CL2   CL  CL    0   0.019   0.3798   1.4635  -0.7813
 8FH  CL3   CL  CL    0  -0.080   0.2177  -1.4105  -0.8530
 8FH  H011  H   HOH1  0   0.459   2.6570   0.3107   1.7155
 8FH  H021  H   HCH2  0   0.311   0.4361  -0.9331   1.9840
 8FH  H022  H   HCH2  0   0.231   0.5657   0.8294   2.0201

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
 8FH  CL2  C03   single  1.767  0.020  1.767
 8FH  C03  CL3   single  1.773  0.020  1.773
 8FH  C03  CL1   single  1.771  0.020  1.771
 8FH  C03  C02   single  1.520  0.020  1.520
 8FH  O01  C02   single  1.392  0.020  1.392
 8FH  O01  H011  single  0.850  0.020  0.980
 8FH  C02  H021  single  0.970  0.020  1.090
 8FH  C02  H022  single  0.970  0.020  1.090

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
 8FH  H011  O01  C02   108.83  3.000
 8FH  H022  C02  H021  107.62  3.000
 8FH  H022  C02  C03   107.52  3.000
 8FH  H021  C02  C03   107.32  3.000
 8FH  H022  C02  O01   113.06  3.000
 8FH  H021  C02  O01   112.53  3.000
 8FH  C03   C02  O01   108.53  3.000
 8FH  CL3   C03  CL2   108.85  3.000
 8FH  CL3   C03  CL1   109.00  3.000
 8FH  CL2   C03  CL1   109.35  3.000
 8FH  CL1   C03  C02   108.59  3.000
 8FH  CL3   C03  C02   110.27  3.000
 8FH  CL2   C03  C02   110.74  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
 8FH  Var_01  CL2  C03  C02  O01  -61.45  30.0  3

