# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:39:10 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2R)-hexane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](O)CO
#
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
 7FB  7FB  '(2R)-hexane-1,2-diol     '  ligand  22  8  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7FB
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
 7FB  O2   O  OH1   0  -0.672   3.4675   0.1704   0.3094
 7FB  C6   C  CH2   0  -0.153   2.2962   0.7303  -0.2364
 7FB  C5   C  CH1   0   0.002   1.0950  -0.0968   0.1909
 7FB  C4   C  CH2   0  -0.458  -0.2007   0.5449  -0.2939
 7FB  C3   C  CH2   0  -0.403  -1.4575  -0.1418   0.2248
 7FB  C2   C  CH2   0  -0.419  -2.7380   0.5168  -0.2728
 7FB  C1   C  CH3   0  -0.662  -3.9952  -0.1512   0.2661
 7FB  O1   O  OH1   0  -0.665   1.2110  -1.4440  -0.2202
 7FB  H1   H  HOH1  0   0.453   4.2080   0.7315   0.0634
 7FB  H2   H  HCH2  0   0.195   2.1440   1.7628   0.1038
 7FB  H3   H  HCH2  0   0.186   2.3372   0.7643  -1.3359
 7FB  H4   H  HCH1  0   0.217   1.0770  -0.1287   1.2866
 7FB  H5   H  HCH2  0   0.221  -0.2110   1.5943   0.0174
 7FB  H6   H  HCH2  0   0.213  -1.4543  -1.1952  -0.0687
 7FB  H7   H  HCH2  0   0.211  -2.7357   1.5743   0.0090
 7FB  H8   H  HCH2  0   0.211  -2.7537   0.4970  -1.3670
 7FB  H9   H  HCH3  0   0.216  -4.0404  -1.2024  -0.0246
 7FB  H10  H  HCH3  0   0.216  -4.0271  -0.1116   1.3568
 7FB  H11  H  HCH3  0   0.226  -4.8977   0.3337  -0.1077
 7FB  H12  H  HOH1  0   0.439   1.1750  -1.4679  -1.1829
 7FB  H13  H  HCH2  0   0.216  -0.2116   0.5576  -1.3910
 7FB  H14  H  HCH2  0   0.208  -1.4478  -0.1308   1.3204

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
 7FB  O2  C6   single  1.408  0.020  1.408
 7FB  C5  C4   single  1.525  0.020  1.525
 7FB  C5  C6   single  1.520  0.020  1.520
 7FB  C4  C3   single  1.523  0.020  1.523
 7FB  C3  C2   single  1.524  0.020  1.524
 7FB  C2  C1   single  1.522  0.020  1.522
 7FB  C5  O1   single  1.413  0.020  1.413
 7FB  O2  H1   single  0.850  0.020  0.980
 7FB  C6  H2   single  0.970  0.020  1.090
 7FB  C6  H3   single  0.970  0.020  1.090
 7FB  C5  H4   single  0.970  0.020  1.090
 7FB  C4  H5   single  0.970  0.020  1.090
 7FB  C3  H6   single  0.970  0.020  1.090
 7FB  C2  H7   single  0.970  0.020  1.090
 7FB  C2  H8   single  0.970  0.020  1.090
 7FB  C1  H9   single  0.970  0.020  1.090
 7FB  C1  H10  single  0.970  0.020  1.090
 7FB  C1  H11  single  0.970  0.020  1.090
 7FB  O1  H12  single  0.850  0.020  0.980
 7FB  C4  H13  single  0.970  0.020  1.090
 7FB  C3  H14  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
 7FB  H1   O2  C6   108.03  3.000
 7FB  H3   C6  H2   106.59  3.000
 7FB  H3   C6  C5   109.10  3.000
 7FB  H2   C6  C5   108.37  3.000
 7FB  H3   C6  O2   111.62  3.000
 7FB  H2   C6  O2   111.66  3.000
 7FB  C5   C6  O2   109.40  3.000
 7FB  H4   C5  O1   105.32  3.000
 7FB  H4   C5  C4   108.42  3.000
 7FB  O1   C5  C4   112.23  3.000
 7FB  H4   C5  C6   108.05  3.000
 7FB  O1   C5  C6   111.84  3.000
 7FB  C4   C5  C6   110.68  3.000
 7FB  H13  C4  H5   105.85  3.000
 7FB  H13  C4  C3   109.73  3.000
 7FB  H5   C4  C3   109.12  3.000
 7FB  H13  C4  C5   109.34  3.000
 7FB  H5   C4  C5   108.72  3.000
 7FB  C3   C4  C5   113.77  3.000
 7FB  H14  C3  H6   106.14  3.000
 7FB  H14  C3  C2   109.25  3.000
 7FB  H6   C3  C2   109.34  3.000
 7FB  H14  C3  C4   109.19  3.000
 7FB  H6   C3  C4   109.91  3.000
 7FB  C2   C3  C4   112.79  3.000
 7FB  H8   C2  H7   105.95  3.000
 7FB  H8   C2  C1   109.53  3.000
 7FB  H7   C2  C1   109.55  3.000
 7FB  H8   C2  C3   109.32  3.000
 7FB  H7   C2  C3   109.38  3.000
 7FB  C1   C2  C3   112.88  3.000
 7FB  H11  C1  H10  107.58  3.000
 7FB  H11  C1  H9   107.61  3.000
 7FB  H10  C1  H9   107.44  3.000
 7FB  H11  C1  C2   111.53  3.000
 7FB  H10  C1  C2   111.22  3.000
 7FB  H9   C1  C2   111.25  3.000
 7FB  H12  O1  C5   108.12  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
 7FB  Var_01  C2  C3  C4  C5  -180.00  30.0  3
 7FB  Var_02  C1  C2  C3  C4  -178.87  30.0  3
 7FB  Var_03  H9  C1  C2  C3   -59.53  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7FB  chir_01  C5  C4  C6  O1  positiv

