# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:51:17 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: hexane-1,6-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCO
#
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
 HEZ  HEZ  'hexane-1,6-diol          '  ligand  22  8  .  2020-10-20  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HEZ
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
 HEZ  O1   O  OH1   0  -0.676  -0.3018  -0.0140   4.2982
 HEZ  C1   C  CH2   0  -0.138   0.5140  -0.0268   3.1454
 HEZ  C2   C  CH2   0  -0.453  -0.3666  -0.0254   1.9115
 HEZ  C3   C  CH2   0  -0.422   0.4514  -0.0353   0.6262
 HEZ  C4   C  CH2   0  -0.422  -0.4150  -0.0326  -0.6270
 HEZ  C5   C  CH2   0  -0.453   0.4034  -0.0390  -1.9122
 HEZ  C6   C  CH2   0  -0.137  -0.4770  -0.0374  -3.1462
 HEZ  O6   O  OH1   0  -0.676   0.3390  -0.0439  -4.2990
 HEZ  HO1  H  HOH1  0   0.451   0.2693  -0.0228   5.0711
 HEZ  H11  H  HCH2  0   0.186   1.1771   0.8486   3.1152
 HEZ  H12  H  HCH2  0   0.187   1.1625  -0.9132   3.1244
 HEZ  H21  H  HCH2  0   0.218  -1.0253  -0.8998   1.9333
 HEZ  H22  H  HCH2  0   0.218  -1.0132   0.8581   1.9269
 HEZ  H31  H  HCH2  0   0.214   1.1164   0.8350   0.6079
 HEZ  H32  H  HCH2  0   0.214   1.1029  -0.9159   0.6130
 HEZ  H41  H  HCH2  0   0.214  -1.0772  -0.9050  -0.6100
 HEZ  H42  H  HCH2  0   0.214  -1.0688   0.8462  -0.6127
 HEZ  H51  H  HCH2  0   0.218   1.0605   0.8365  -1.9325
 HEZ  H52  H  HCH2  0   0.218   1.0517  -0.9213  -1.9287
 HEZ  H61  H  HCH2  0   0.187  -1.1370  -0.9151  -3.1186
 HEZ  H62  H  HCH2  0   0.187  -1.1285   0.8467  -3.1226
 HEZ  HO6  H  HOH1  0   0.451  -0.2322  -0.0452  -5.0718

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
 HEZ  O1  C1   single  1.412  0.020  1.412
 HEZ  O1  HO1  single  0.850  0.020  0.980
 HEZ  C1  C2   single  1.516  0.020  1.516
 HEZ  C1  H11  single  0.970  0.020  1.090
 HEZ  C1  H12  single  0.970  0.020  1.090
 HEZ  C2  C3   single  1.524  0.020  1.524
 HEZ  C2  H21  single  0.970  0.020  1.090
 HEZ  C2  H22  single  0.970  0.020  1.090
 HEZ  C3  C4   single  1.524  0.020  1.524
 HEZ  C3  H31  single  0.970  0.020  1.090
 HEZ  C3  H32  single  0.970  0.020  1.090
 HEZ  C4  C5   single  1.524  0.020  1.524
 HEZ  C4  H41  single  0.970  0.020  1.090
 HEZ  C4  H42  single  0.970  0.020  1.090
 HEZ  C5  C6   single  1.516  0.020  1.516
 HEZ  C5  H51  single  0.970  0.020  1.090
 HEZ  C5  H52  single  0.970  0.020  1.090
 HEZ  C6  O6   single  1.412  0.020  1.412
 HEZ  C6  H61  single  0.970  0.020  1.090
 HEZ  C6  H62  single  0.970  0.020  1.090
 HEZ  O6  HO6  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
 HEZ  HO1  O1  C1   108.24  3.000
 HEZ  H12  C1  H11  106.63  3.000
 HEZ  H12  C1  C2   109.15  3.000
 HEZ  H11  C1  C2   109.12  3.000
 HEZ  H12  C1  O1   111.35  3.000
 HEZ  H11  C1  O1   111.34  3.000
 HEZ  C2   C1  O1   109.19  3.000
 HEZ  H22  C2  H21  106.79  3.000
 HEZ  H22  C2  C3   109.52  3.000
 HEZ  H21  C2  C3   109.55  3.000
 HEZ  H22  C2  C1   109.41  3.000
 HEZ  H21  C2  C1   109.42  3.000
 HEZ  C3   C2  C1   112.01  3.000
 HEZ  H32  C3  H31  106.11  3.000
 HEZ  H32  C3  C4   109.25  3.000
 HEZ  H31  C3  C4   109.27  3.000
 HEZ  H32  C3  C2   109.55  3.000
 HEZ  H31  C3  C2   109.56  3.000
 HEZ  C4   C3  C2   112.86  3.000
 HEZ  H42  C4  H41  106.13  3.000
 HEZ  H42  C4  C5   109.57  3.000
 HEZ  H41  C4  C5   109.54  3.000
 HEZ  H42  C4  C3   109.28  3.000
 HEZ  H41  C4  C3   109.25  3.000
 HEZ  C5   C4  C3   112.85  3.000
 HEZ  H52  C5  H51  106.78  3.000
 HEZ  H52  C5  C6   109.42  3.000
 HEZ  H51  C5  C6   109.43  3.000
 HEZ  H52  C5  C4   109.52  3.000
 HEZ  H51  C5  C4   109.55  3.000
 HEZ  C6   C5  C4   112.01  3.000
 HEZ  H62  C6  H61  106.63  3.000
 HEZ  H62  C6  O6   111.34  3.000
 HEZ  H61  C6  O6   111.34  3.000
 HEZ  H62  C6  C5   109.14  3.000
 HEZ  H61  C6  C5   109.13  3.000
 HEZ  O6   C6  C5   109.20  3.000
 HEZ  HO6  O6  C6   108.24  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
 HEZ  Var_01  C3  C2  C1  O1   179.85  30.0  3
 HEZ  Var_02  C4  C3  C2  C1  -179.94  30.0  3
 HEZ  Var_03  C5  C4  C3  C2   179.86  30.0  3
 HEZ  Var_04  C6  C5  C4  C3   179.95  30.0  3
 HEZ  Var_05  O6  C6  C5  C4  -179.99  30.0  3

