# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:03:14 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: trans-4-(hydroxymethyl)cyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1CC[C@H](O)CC1
#
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
 HB0  HB0  trans-4-(hydroxymethyl)cyclohexanol  ligand  23  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HB0
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
 HB0  CAA   C  CH1   0   0.084  -1.8588   0.0636   0.3021
 HB0  CAB   C  CH2   0  -0.453  -1.2801  -1.2168  -0.2766
 HB0  CAC   C  CH2   0  -0.438   0.1745  -1.3982   0.1426
 HB0  CAD   C  CH1   0  -0.269   1.0411  -0.2012  -0.2475
 HB0  CAE   C  CH2   0  -0.423   0.4434   1.0886   0.3136
 HB0  CAF   C  CH2   0  -0.474  -1.0127   1.2626  -0.1083
 HB0  CAG   C  CH2   0  -0.125   2.4697  -0.4315   0.2123
 HB0  OAH   O  OH1   0  -0.675   3.2886   0.6384  -0.2069
 HB0  OAI   O  OH1   0  -0.680  -3.1985   0.1767  -0.1379
 HB0  HAA   H  HCH1  0   0.182  -1.8240  -0.0154   1.4010
 HB0  HAB   H  HCH2  0   0.234  -1.8720  -2.0762   0.0493
 HB0  HABA  H  HCH2  0   0.215  -1.3467  -1.1773  -1.3699
 HB0  HAC   H  HCH2  0   0.213   0.2245  -1.5398   1.2289
 HB0  HACA  H  HCH2  0   0.234   0.5740  -2.3125  -0.3041
 HB0  HAD   H  HCH1  0   0.216   1.0413  -0.1315  -1.3437
 HB0  HAE   H  HCH2  0   0.207   0.5086   1.0654   1.4085
 HB0  HAEA  H  HCH2  0   0.235   1.0230   1.9541  -0.0118
 HB0  HAF   H  HCH2  0   0.214  -1.0706   1.3826  -1.1961
 HB0  HAFA  H  HCH2  0   0.230  -1.4209   2.1771   0.3333
 HB0  HAG   H  HCH2  0   0.182   2.4785  -0.5364   1.3071
 HB0  HAGA  H  HCH2  0   0.196   2.8269  -1.3864  -0.1982
 HB0  HOAH  H  HOH1  0   0.452   4.1781   0.4799   0.1207
 HB0  HOAI  H  HOH1  0   0.445  -3.5716   0.9792   0.2400

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
 HB0  CAA  CAB   single  1.520  0.020  1.520
 HB0  CAA  CAF   single  1.524  0.020  1.524
 HB0  CAA  OAI   single  1.415  0.020  1.415
 HB0  CAB  CAC   single  1.525  0.020  1.525
 HB0  CAC  CAD   single  1.528  0.020  1.528
 HB0  CAD  CAE   single  1.528  0.020  1.528
 HB0  CAD  CAG   single  1.518  0.020  1.518
 HB0  CAE  CAF   single  1.526  0.020  1.526
 HB0  CAG  OAH   single  1.411  0.020  1.411
 HB0  CAA  HAA   single  0.970  0.020  1.090
 HB0  CAB  HAB   single  0.970  0.020  1.090
 HB0  CAB  HABA  single  0.970  0.020  1.090
 HB0  CAC  HAC   single  0.970  0.020  1.090
 HB0  CAC  HACA  single  0.970  0.020  1.090
 HB0  CAD  HAD   single  0.970  0.020  1.090
 HB0  CAE  HAE   single  0.970  0.020  1.090
 HB0  CAE  HAEA  single  0.970  0.020  1.090
 HB0  CAF  HAF   single  0.970  0.020  1.090
 HB0  CAF  HAFA  single  0.970  0.020  1.090
 HB0  CAG  HAG   single  0.970  0.020  1.090
 HB0  CAG  HAGA  single  0.970  0.020  1.090
 HB0  OAH  HOAH  single  0.850  0.020  0.980
 HB0  OAI  HOAI  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
 HB0  HAA   CAA  OAI  110.22  3.000
 HB0  HAA   CAA  CAF  107.90  3.000
 HB0  OAI   CAA  CAF  112.28  3.000
 HB0  HAA   CAA  CAB  107.89  3.000
 HB0  OAI   CAA  CAB  108.03  3.000
 HB0  CAF   CAA  CAB  110.43  3.000
 HB0  HABA  CAB  HAB  107.02  3.000
 HB0  HABA  CAB  CAC  109.67  3.000
 HB0  HAB   CAB  CAC  109.94  3.000
 HB0  HABA  CAB  CAA  109.05  3.000
 HB0  HAB   CAB  CAA  110.04  3.000
 HB0  CAC   CAB  CAA  111.03  3.000
 HB0  HACA  CAC  HAC  106.27  3.000
 HB0  HACA  CAC  CAD  110.09  3.000
 HB0  HAC   CAC  CAD  109.15  3.000
 HB0  HACA  CAC  CAB  109.62  3.000
 HB0  HAC   CAC  CAB  109.34  3.000
 HB0  CAD   CAC  CAB  112.18  3.000
 HB0  HAD   CAD  CAG  108.16  3.000
 HB0  HAD   CAD  CAE  108.23  3.000
 HB0  CAG   CAD  CAE  112.63  3.000
 HB0  HAD   CAD  CAC  107.73  3.000
 HB0  CAG   CAD  CAC  109.72  3.000
 HB0  CAE   CAD  CAC  110.21  3.000
 HB0  HAEA  CAE  HAE  106.43  3.000
 HB0  HAEA  CAE  CAF  109.50  3.000
 HB0  HAE   CAE  CAF  109.57  3.000
 HB0  HAEA  CAE  CAD  110.62  3.000
 HB0  HAE   CAE  CAD  108.99  3.000
 HB0  CAF   CAE  CAD  111.59  3.000
 HB0  HAFA  CAF  HAF  106.81  3.000
 HB0  HAFA  CAF  CAE  109.86  3.000
 HB0  HAF   CAF  CAE  109.71  3.000
 HB0  HAFA  CAF  CAA  109.98  3.000
 HB0  HAF   CAF  CAA  108.91  3.000
 HB0  CAE   CAF  CAA  111.45  3.000
 HB0  HAGA  CAG  HAG  106.64  3.000
 HB0  HAGA  CAG  OAH  111.05  3.000
 HB0  HAG   CAG  OAH  111.30  3.000
 HB0  HAGA  CAG  CAD  108.93  3.000
 HB0  HAG   CAG  CAD  108.87  3.000
 HB0  OAH   CAG  CAD  109.94  3.000
 HB0  HOAH  OAH  CAG  108.11  3.000
 HB0  HOAI  OAI  CAA  108.16  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
 HB0  Var_01  CAD  CAC  CAB  CAA  -56.08  30.0  1
 HB0  Var_02  CAD  CAE  CAF  CAA   56.11  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
 HB0  chir_01  CAA  CAB  CAF  OAI  negativ
 HB0  chir_02  CAD  CAC  CAE  CAG  negativ

