# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 17:20:30 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (1S,2S)-cyclohexane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CCCC[C@@H]1O
#
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
 3ZQ  3ZQ  (1S,2S)-cyclohexane-1,2-diol  ligand  20  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3ZQ
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
 3ZQ  C4   C  CH2   0  -0.484   0.6289   1.4366   0.1065
 3ZQ  C5   C  CH1   0   0.061  -0.6279   0.6861  -0.3263
 3ZQ  C6   C  CH1   0   0.061  -0.6284  -0.7195   0.2527
 3ZQ  C1   C  CH2   0  -0.484   0.6370  -1.4641  -0.1654
 3ZQ  C2   C  CH2   0  -0.441   1.9001  -0.7220   0.2552
 3ZQ  C3   C  CH2   0  -0.441   1.9009   0.6992  -0.2954
 3ZQ  O7   O  OH1   0  -0.676  -1.7948  -1.3793  -0.1917
 3ZQ  O8   O  OH1   0  -0.676  -1.8028   1.3409   0.1031
 3ZQ  H1   H  HCH2  0   0.237   0.6184   2.4402  -0.3296
 3ZQ  H2   H  HCH2  0   0.220   0.6078   1.5659   1.1944
 3ZQ  H3   H  HCH1  0   0.186  -0.6164   0.5965  -1.4254
 3ZQ  H4   H  HCH1  0   0.186  -0.6306  -0.6304   1.3519
 3ZQ  H5   H  HCH2  0   0.237   0.6249  -2.4691   0.2675
 3ZQ  H6   H  HCH2  0   0.219   0.6306  -1.5905  -1.2539
 3ZQ  H7   H  HCH2  0   0.217   1.9638  -0.6912   1.3480
 3ZQ  H8   H  HCH2  0   0.235   2.7822  -1.2651  -0.0906
 3ZQ  H9   H  HCH2  0   0.217   1.9809   0.6681  -1.3870
 3ZQ  H10  H  HCH2  0   0.235   2.7752   1.2467   0.0629
 3ZQ  H11  H  HOH1  0   0.446  -1.7589  -2.2872   0.1256
 3ZQ  H12  H  HOH1  0   0.446  -1.7652   2.2498  -0.2107

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
 3ZQ  C2  C1   single  1.524  0.020  1.524
 3ZQ  C2  C3   single  1.524  0.020  1.524
 3ZQ  C1  C6   single  1.527  0.020  1.527
 3ZQ  C3  C4   single  1.524  0.020  1.524
 3ZQ  C6  O7   single  1.412  0.020  1.412
 3ZQ  C6  C5   single  1.520  0.020  1.520
 3ZQ  C4  C5   single  1.526  0.020  1.526
 3ZQ  C5  O8   single  1.412  0.020  1.412
 3ZQ  C4  H1   single  0.970  0.020  1.090
 3ZQ  C4  H2   single  0.970  0.020  1.090
 3ZQ  C5  H3   single  0.970  0.020  1.090
 3ZQ  C6  H4   single  0.970  0.020  1.090
 3ZQ  C1  H5   single  0.970  0.020  1.090
 3ZQ  C1  H6   single  0.970  0.020  1.090
 3ZQ  C2  H7   single  0.970  0.020  1.090
 3ZQ  C2  H8   single  0.970  0.020  1.090
 3ZQ  C3  H9   single  0.970  0.020  1.090
 3ZQ  C3  H10  single  0.970  0.020  1.090
 3ZQ  O7  H11  single  0.850  0.020  0.980
 3ZQ  O8  H12  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
 3ZQ  H2   C4  H1  106.69  3.000
 3ZQ  H2   C4  C3  109.58  3.000
 3ZQ  H1   C4  C3  110.28  3.000
 3ZQ  H2   C4  C5  108.88  3.000
 3ZQ  H1   C4  C5  109.26  3.000
 3ZQ  C3   C4  C5  111.99  3.000
 3ZQ  H3   C5  O8  110.46  3.000
 3ZQ  H3   C5  C6  107.73  3.000
 3ZQ  O8   C5  C6  108.22  3.000
 3ZQ  H3   C5  C4  108.30  3.000
 3ZQ  O8   C5  C4  111.77  3.000
 3ZQ  C6   C5  C4  110.29  3.000
 3ZQ  H4   C6  O7  110.48  3.000
 3ZQ  H4   C6  C1  108.30  3.000
 3ZQ  O7   C6  C1  111.76  3.000
 3ZQ  H4   C6  C5  107.75  3.000
 3ZQ  O7   C6  C5  108.21  3.000
 3ZQ  C1   C6  C5  110.27  3.000
 3ZQ  H6   C1  H5  106.67  3.000
 3ZQ  H6   C1  C2  109.58  3.000
 3ZQ  H5   C1  C2  110.31  3.000
 3ZQ  H6   C1  C6  108.87  3.000
 3ZQ  H5   C1  C6  109.30  3.000
 3ZQ  C2   C1  C6  111.96  3.000
 3ZQ  H8   C2  H7  106.44  3.000
 3ZQ  H8   C2  C3  110.42  3.000
 3ZQ  H7   C2  C3  109.53  3.000
 3ZQ  H8   C2  C1  109.87  3.000
 3ZQ  H7   C2  C1  109.71  3.000
 3ZQ  C3   C2  C1  110.78  3.000
 3ZQ  H10  C3  H9  106.42  3.000
 3ZQ  H10  C3  C2  110.45  3.000
 3ZQ  H9   C3  C2  109.49  3.000
 3ZQ  H10  C3  C4  109.82  3.000
 3ZQ  H9   C3  C4  109.73  3.000
 3ZQ  C2   C3  C4  110.82  3.000
 3ZQ  H11  O7  C6  107.83  3.000
 3ZQ  H12  O8  C5  107.84  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
 3ZQ  Var_01  C1  C2  C3  C4   54.35  30.0  1
 3ZQ  Var_02  C2  C3  C4  C5  -55.61  30.0  1
 3ZQ  Var_03  C3  C2  C1  C6  -55.74  30.0  1

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
 3ZQ  chir_01  C5  C6  C4  O8  positiv
 3ZQ  chir_02  C6  O7  C5  C1  positiv

