# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:06:45 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2S)-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
 0RE  0RE  '(2S)-hexane-1,2-diol     '  ligand  22  8  .  2022-07-22  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_0RE
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
 0RE  O01  O  OH1   0  -0.672  -3.4402   0.1291   0.3308
 0RE  C02  C  CH2   0  -0.153  -2.2723   0.6914  -0.2200
 0RE  C03  C  CH1   0   0.002  -1.0676  -0.1348   0.1994
 0RE  O04  O  OH1   0  -0.665  -1.1813  -1.4804  -0.2178
 0RE  C05  C  CH2   0  -0.458   0.2249   0.5129  -0.2857
 0RE  C06  C  CH2   0  -0.403   1.4853  -0.1752   0.2225
 0RE  C07  C  CH2   0  -0.419   2.7621   0.4972  -0.2663
 0RE  C08  C  CH3   0  -0.662   4.0233  -0.1710   0.2627
 0RE  H1   H  HOH1  0   0.453  -4.1832   0.6855   0.0824
 0RE  H2   H  HCH2  0   0.187  -2.3193   0.7284  -1.3189
 0RE  H3   H  HCH2  0   0.195  -2.1194   1.7231   0.1227
 0RE  H4   H  HCH1  0   0.218  -1.0464  -0.1716   1.2950
 0RE  H5   H  HOH1  0   0.439  -1.1483  -1.4994  -1.1807
 0RE  H6   H  HCH2  0   0.216   0.2315   0.5353  -1.3826
 0RE  H7   H  HCH2  0   0.221   0.2345   1.5596   0.0347
 0RE  H8   H  HCH2  0   0.208   1.4765  -0.1791   1.3182
 0RE  H9   H  HCH2  0   0.213   1.4875  -1.2245  -0.0854
 0RE  H10  H  HCH2  0   0.211   2.7777   0.4929  -1.3607
 0RE  H11  H  HCH2  0   0.211   2.7534   1.5507   0.0298
 0RE  H12  H  HCH3  0   0.216   4.0557  -0.1469   1.3536
 0RE  H13  H  HCH3  0   0.216   4.0747  -1.2175  -0.0435
 0RE  H14  H  HCH3  0   0.226   4.9226   0.3247  -0.1050

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
 0RE  C07  C06  single  1.524  0.020  1.524
 0RE  C07  C08  single  1.522  0.020  1.522
 0RE  C05  C06  single  1.523  0.020  1.523
 0RE  C05  C03  single  1.525  0.020  1.525
 0RE  C03  O04  single  1.413  0.020  1.413
 0RE  C03  C02  single  1.520  0.020  1.520
 0RE  C02  O01  single  1.408  0.020  1.408
 0RE  O01  H1   single  0.850  0.020  0.980
 0RE  C02  H2   single  0.970  0.020  1.090
 0RE  C02  H3   single  0.970  0.020  1.090
 0RE  C03  H4   single  0.970  0.020  1.090
 0RE  O04  H5   single  0.850  0.020  0.980
 0RE  C05  H6   single  0.970  0.020  1.090
 0RE  C05  H7   single  0.970  0.020  1.090
 0RE  C06  H8   single  0.970  0.020  1.090
 0RE  C06  H9   single  0.970  0.020  1.090
 0RE  C07  H10  single  0.970  0.020  1.090
 0RE  C07  H11  single  0.970  0.020  1.090
 0RE  C08  H12  single  0.970  0.020  1.090
 0RE  C08  H13  single  0.970  0.020  1.090
 0RE  C08  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
 0RE  H1   O01  C02  107.99  3.000
 0RE  H3   C02  H2   106.62  3.000
 0RE  H3   C02  C03  108.32  3.000
 0RE  H2   C02  C03  109.13  3.000
 0RE  H3   C02  O01  111.63  3.000
 0RE  H2   C02  O01  111.62  3.000
 0RE  C03  C02  O01  109.41  3.000
 0RE  H4   C03  C05  108.41  3.000
 0RE  H4   C03  O04  105.34  3.000
 0RE  C05  C03  O04  112.25  3.000
 0RE  H4   C03  C02  108.02  3.000
 0RE  O04  C03  C02  111.86  3.000
 0RE  C05  C03  C02  110.68  3.000
 0RE  H5   O04  C03  108.12  3.000
 0RE  H7   C05  H6   105.85  3.000
 0RE  H7   C05  C06  109.08  3.000
 0RE  H6   C05  C06  109.74  3.000
 0RE  H7   C05  C03  108.69  3.000
 0RE  H6   C05  C03  109.38  3.000
 0RE  C06  C05  C03  113.78  3.000
 0RE  H9   C06  H8   106.15  3.000
 0RE  H9   C06  C07  109.36  3.000
 0RE  H8   C06  C07  109.21  3.000
 0RE  H9   C06  C05  109.95  3.000
 0RE  H8   C06  C05  109.18  3.000
 0RE  C07  C06  C05  112.77  3.000
 0RE  H11  C07  H10  105.93  3.000
 0RE  H11  C07  C08  109.58  3.000
 0RE  H10  C07  C08  109.51  3.000
 0RE  H11  C07  C06  109.35  3.000
 0RE  H10  C07  C06  109.33  3.000
 0RE  C08  C07  C06  112.90  3.000
 0RE  H14  C08  H13  107.59  3.000
 0RE  H14  C08  H12  107.60  3.000
 0RE  H13  C08  H12  107.46  3.000
 0RE  H14  C08  C07  111.50  3.000
 0RE  H13  C08  C07  111.25  3.000
 0RE  H12  C08  C07  111.24  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
 0RE  Var_01  C07  C06  C05  C03  -179.52  30.0  3
 0RE  Var_02  C08  C07  C06  C05   178.84  30.0  1
 0RE  Var_03  H12  C08  C07  C06   -60.18  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
 0RE  chir_01  C03  C05  O04  C02  positiv

