# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:59:57 2021
#   Inital geometry file: a 37 line input string
#   Ligand name: 2,2,3,3,4,4,4-heptafluorobutan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(F)(F)C(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
 B7F  B7F  2,2,3,3,4,4,4-heptafluorobutan-1-ol  ligand  15  12  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B7F
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
 B7F  F7  F  F     0  -0.296  20.1888   3.2985  13.5546
 B7F  C4  C  CT    0   0.956  19.6364   2.1234  13.2705
 B7F  F5  F  F     0  -0.291  18.3314   2.2201  13.4877
 B7F  F6  F  F     0  -0.291  20.1421   1.2148  14.0970
 B7F  C3  C  CT    0   0.525  19.9334   1.7639  11.7930
 B7F  F3  F  F     0  -0.316  21.2451   1.9681  11.5921
 B7F  F4  F  F     0  -0.322  19.2445   2.6372  11.0332
 B7F  C2  C  CT    0   0.632  19.5705   0.3203  11.3636
 B7F  F1  F  F     0  -0.329  18.3888  -0.0075  11.9420
 B7F  F2  F  F     0  -0.328  20.5122  -0.4976  11.8892
 B7F  C1  C  CH2   0  -0.258  19.4475   0.1009   9.8681
 B7F  O1  O  OH1   0  -0.661  20.6514   0.4776   9.2670
 B7F  H1  H  HCH2  0   0.246  18.5876   0.6700   9.5015
 B7F  H2  H  HCH2  0   0.258  19.2153  -0.9628   9.7260
 B7F  H3  H  HOH1  0   0.474  20.5337   0.4433   8.3132

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
 B7F  O1  C1  single  1.397  0.020  1.397
 B7F  C1  C2  single  1.517  0.020  1.517
 B7F  F3  C3  single  1.343  0.020  1.343
 B7F  F4  C3  single  1.347  0.020  1.347
 B7F  C2  C3  single  1.549  0.020  1.549
 B7F  C2  F2  single  1.353  0.020  1.353
 B7F  C2  F1  single  1.356  0.020  1.356
 B7F  C3  C4  single  1.549  0.020  1.549
 B7F  C4  F5  single  1.327  0.020  1.327
 B7F  C4  F7  single  1.329  0.020  1.329
 B7F  C4  F6  single  1.328  0.020  1.328
 B7F  C1  H1  single  0.970  0.020  1.090
 B7F  C1  H2  single  0.970  0.020  1.090
 B7F  O1  H3  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
 B7F  C3  C4  F6  111.21  3.000
 B7F  F6  C4  F5  108.82  3.000
 B7F  C3  C4  F5  111.20  3.000
 B7F  F6  C4  F7  108.27  3.000
 B7F  F5  C4  F7  108.02  3.000
 B7F  C3  C4  F7  109.23  3.000
 B7F  C2  C3  F4  109.15  3.000
 B7F  C2  C3  F3  109.21  3.000
 B7F  F4  C3  F3  108.46  3.000
 B7F  C2  C3  C4  115.83  3.000
 B7F  F4  C3  C4  106.83  3.000
 B7F  F3  C3  C4  107.14  3.000
 B7F  C1  C2  F2  110.61  3.000
 B7F  F2  C2  F1  107.14  3.000
 B7F  C1  C2  F1  108.36  3.000
 B7F  F1  C2  C3  108.13  3.000
 B7F  F2  C2  C3  107.00  3.000
 B7F  C1  C2  C3  115.28  3.000
 B7F  H2  C1  H1  107.11  3.000
 B7F  H2  C1  O1  112.81  3.000
 B7F  H1  C1  O1  113.12  3.000
 B7F  H2  C1  C2  106.55  3.000
 B7F  H1  C1  C2  108.60  3.000
 B7F  O1  C1  C2  108.38  3.000
 B7F  H3  O1  C1  108.15  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
 B7F  Var_01  F3  C3  C4  F7   47.85  30.0  3
 B7F  Var_02  C1  C2  C3  C4  161.62  30.0  1
 B7F  Var_03  O1  C1  C2  C3   56.91  30.0  2

