# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:42:34 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CC[C@H](C[C@@H]1O)C=C
#
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
 DVH  DVH  (1S,2S,4R)-4-ethenylcyclohexane-1,2-diol  ligand  24  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DVH
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
 DVH  C1   C  CH1   0   0.009  -1.8597  -0.2226   0.1142
 DVH  C2   C  CH2   0  -0.479  -1.0200  -0.8652   1.2124
 DVH  C3   C  CH2   0  -0.411   0.3844  -1.2216   0.7357
 DVH  C4   C  CH1   0  -0.316   1.1088   0.0014   0.1644
 DVH  C5   C  CH2   0  -0.435   0.2625   0.6448  -0.9420
 DVH  C6   C  CH1   0   0.021  -1.1463   0.9934  -0.4853
 DVH  C7   C  C1    0  -0.117   2.4552  -0.3755  -0.3692
 DVH  C8   C  C2    0  -0.552   3.6159   0.1014   0.0655
 DVH  O1   O  OH1   0  -0.676  -2.1110  -1.1114  -0.9563
 DVH  O2   O  OH1   0  -0.676  -1.0467   2.0274   0.4731
 DVH  H1   H  HCH1  0   0.213  -2.8120   0.1187   0.5520
 DVH  H2   H  HCH2  0   0.225  -0.9587  -0.1704   2.0542
 DVH  H3   H  HCH2  0   0.237  -1.5329  -1.7550   1.5909
 DVH  H4   H  HCH2  0   0.234   0.9621  -1.6382   1.5642
 DVH  H5   H  HCH2  0   0.213   0.3325  -2.0030  -0.0296
 DVH  H6   H  HCH1  0   0.229   1.2455   0.7314   0.9698
 DVH  H7   H  HCH2  0   0.239   0.7546   1.5481  -1.3130
 DVH  H8   H  HCH2  0   0.227   0.1949  -0.0397  -1.7924
 DVH  H9   H  HCH1  0   0.218  -1.7236   1.3345  -1.3573
 DVH  H10  H  H     0   0.236   2.4523  -1.0994  -1.1819
 DVH  H11  H  H     0   0.233   4.5580  -0.2107  -0.3670
 DVH  H12  H  H     0   0.231   3.6677   0.8251   0.8713
 DVH  H13  H  HOH1  0   0.450  -2.4924  -1.9177  -0.5951
 DVH  H14  H  HOH1  0   0.448  -1.9361   2.2839   0.7368

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
 DVH  O1  C1   single  1.414  0.020  1.414
 DVH  C1  C2   single  1.524  0.020  1.524
 DVH  C1  C6   single  1.532  0.020  1.532
 DVH  C2  C3   single  1.525  0.020  1.525
 DVH  C6  O2   single  1.413  0.020  1.413
 DVH  C6  C5   single  1.521  0.020  1.521
 DVH  C3  C4   single  1.532  0.020  1.532
 DVH  C5  C4   single  1.534  0.020  1.534
 DVH  C4  C7   single  1.496  0.020  1.496
 DVH  C7  C8   double  1.328  0.020  1.328
 DVH  C1  H1   single  0.970  0.020  1.090
 DVH  C2  H2   single  0.970  0.020  1.090
 DVH  C2  H3   single  0.970  0.020  1.090
 DVH  C3  H4   single  0.970  0.020  1.090
 DVH  C3  H5   single  0.970  0.020  1.090
 DVH  C4  H6   single  0.970  0.020  1.090
 DVH  C5  H7   single  0.970  0.020  1.090
 DVH  C5  H8   single  0.970  0.020  1.090
 DVH  C6  H9   single  0.970  0.020  1.090
 DVH  C7  H10  single  0.930  0.020  1.080
 DVH  C8  H11  single  0.930  0.020  1.080
 DVH  C8  H12  single  0.930  0.020  1.080
 DVH  O1  H13  single  0.850  0.020  0.980
 DVH  O2  H14  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
 DVH  H1   C1  O1   109.98  3.000
 DVH  H1   C1  C6   108.18  3.000
 DVH  O1   C1  C6   106.58  3.000
 DVH  H1   C1  C2   108.68  3.000
 DVH  C6   C1  C2   111.10  3.000
 DVH  O1   C1  C2   112.23  3.000
 DVH  H3   C2  H2   106.06  3.000
 DVH  H3   C2  C3   110.45  3.000
 DVH  H2   C2  C3   109.73  3.000
 DVH  H3   C2  C1   109.49  3.000
 DVH  H2   C2  C1   108.52  3.000
 DVH  C3   C2  C1   112.37  3.000
 DVH  H5   C3  H4   106.44  3.000
 DVH  H5   C3  C4   109.36  3.000
 DVH  H4   C3  C4   109.70  3.000
 DVH  H5   C3  C2   109.97  3.000
 DVH  H4   C3  C2   109.82  3.000
 DVH  C4   C3  C2   111.43  3.000
 DVH  H6   C4  C7   108.52  3.000
 DVH  H6   C4  C5   108.63  3.000
 DVH  C7   C4  C5   110.17  3.000
 DVH  H6   C4  C3   108.47  3.000
 DVH  C7   C4  C3   110.94  3.000
 DVH  C5   C4  C3   110.05  3.000
 DVH  H8   C5  H7   106.31  3.000
 DVH  H8   C5  C6   108.63  3.000
 DVH  H7   C5  C6   109.23  3.000
 DVH  H8   C5  C4   109.41  3.000
 DVH  H7   C5  C4   110.05  3.000
 DVH  C6   C5  C4   112.98  3.000
 DVH  H9   C6  O2   110.34  3.000
 DVH  H9   C6  C5   108.61  3.000
 DVH  O2   C6  C5   107.81  3.000
 DVH  H9   C6  C1   108.18  3.000
 DVH  C5   C6  C1   111.52  3.000
 DVH  O2   C6  C1   110.37  3.000
 DVH  H10  C7  C8   119.05  3.000
 DVH  H10  C7  C4   115.55  3.000
 DVH  C8   C7  C4   125.39  3.000
 DVH  H12  C8  H11  116.60  3.000
 DVH  H12  C8  C7   121.65  3.000
 DVH  H11  C8  C7   121.75  3.000
 DVH  H13  O1  C1   108.24  3.000
 DVH  H14  O2  C6   108.40  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
 DVH  Var_01  C4   C3  C2  C1    55.81  30.0  1
 DVH  Var_02  H11  C8  C7  C4  -179.79   0.0  2

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
 DVH  chir_01  C1  O1  C2  C6  negativ
 DVH  chir_02  C4  C7  C5  C3  negativ
 DVH  chir_03  C6  O2  C5  C1  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DVH  plan-1  C4   0.020
 DVH  plan-1  C7   0.020
 DVH  plan-1  C8   0.020
 DVH  plan-1  H10  0.020
 DVH  plan-1  H11  0.020
 DVH  plan-1  H12  0.020

