# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:31:48 2022
#   Inital geometry file: a 33 line input string
#   Ligand name: 1,1,1-tris(fluoranyl)propane-2,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 W6Z  W6Z  1,1,1-tris(fluoranyl)propane-2,2-diol  ligand  13  8  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W6Z
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
 W6Z  C01   C  CH3   0  -0.753  -0.3915  20.1672  4.3008
 W6Z  C02   C  CT    0   0.306  -1.7080  20.2116  3.5355
 W6Z  C05   C  CT    0   0.978  -2.1185  18.8035  3.0662
 W6Z  F06   F  F     0  -0.309  -1.1617  18.2147  2.3407
 W6Z  F07   F  F     0  -0.309  -3.2242  18.8316  2.3191
 W6Z  F08   F  F     0  -0.312  -2.3664  18.0085  4.1134
 W6Z  O03   O  OH1   0  -0.660  -2.7534  20.7137  4.3147
 W6Z  O04   O  OH1   0  -0.660  -1.6228  20.9501  2.3686
 W6Z  H012  H  HCH3  0   0.256  -0.4441  19.5213  5.1776
 W6Z  H013  H  HCH3  0   0.263   0.4251  19.8200  3.6704
 W6Z  H011  H  HCH3  0   0.267  -0.1444  21.1733  4.6447
 W6Z  H031  H  HOH1  0   0.467  -2.5606  20.5940  5.2512
 W6Z  H041  H  HOH1  0   0.468  -1.2053  21.7988  2.5603

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
 W6Z  F07  C05   single  1.335  0.020  1.335
 W6Z  O04  C02   single  1.384  0.020  1.384
 W6Z  F06  C05   single  1.337  0.020  1.337
 W6Z  C05  C02   single  1.540  0.020  1.540
 W6Z  C05  F08   single  1.338  0.020  1.338
 W6Z  C02  C01   single  1.523  0.020  1.523
 W6Z  C02  O03   single  1.397  0.020  1.397
 W6Z  C01  H012  single  0.970  0.020  1.090
 W6Z  C01  H013  single  0.970  0.020  1.090
 W6Z  C01  H011  single  0.970  0.020  1.090
 W6Z  O03  H031  single  0.850  0.020  0.980
 W6Z  O04  H041  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
 W6Z  H011  C01  H013  107.86  3.000
 W6Z  H011  C01  H012  107.67  3.000
 W6Z  H013  C01  H012  108.24  3.000
 W6Z  H011  C01  C02   109.09  3.000
 W6Z  H013  C01  C02   111.51  3.000
 W6Z  H012  C01  C02   112.31  3.000
 W6Z  O04   C02  O03   108.94  3.000
 W6Z  O03   C02  C05   107.40  3.000
 W6Z  O04   C02  C05   104.33  3.000
 W6Z  O03   C02  C01   112.14  3.000
 W6Z  C05   C02  C01   110.91  3.000
 W6Z  O04   C02  C01   112.71  3.000
 W6Z  F08   C05  F07   107.28  3.000
 W6Z  F08   C05  F06   107.19  3.000
 W6Z  F07   C05  F06   107.36  3.000
 W6Z  F08   C05  C02   110.74  3.000
 W6Z  F06   C05  C02   112.16  3.000
 W6Z  F07   C05  C02   111.85  3.000
 W6Z  H031  O03  C02   110.34  3.000
 W6Z  H041  O04  C02   109.18  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
 W6Z  Var_01  F07   C05  C02  C01  -175.94  30.0  3
 W6Z  Var_02  H012  C01  C02  C05   -59.02  30.0  3

