# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:16:21 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: octan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO
#
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
 OC9  OC9  'octan-1-ol               '  ligand  27  9  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OC9
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
 OC9  CAA   C  CH3   0  -0.662   5.1396  -0.3128  -0.0038
 OC9  CAC   C  CH2   0  -0.419   3.8679   0.5243  -0.0010
 OC9  CAE   C  CH2   0  -0.407   2.6033  -0.3264  -0.0005
 OC9  CAG   C  CH2   0  -0.412   1.3211   0.4961   0.0025
 OC9  CAI   C  CH2   0  -0.409   0.0594  -0.3583   0.0030
 OC9  CAH   C  CH2   0  -0.424  -1.2213   0.4670   0.0067
 OC9  CAF   C  CH2   0  -0.453  -2.4828  -0.3880   0.0058
 OC9  CAD   C  CH2   0  -0.137  -3.7411   0.4572   0.0105
 OC9  OAB   O  OH1   0  -0.676  -4.8713  -0.3900   0.0066
 OC9  HAA1  H  HCH3  0   0.215   5.1852  -0.9605   0.8740
 OC9  HAA2  H  HCH3  0   0.216   5.1864  -0.9530  -0.8871
 OC9  HAA3  H  HCH3  0   0.226   6.0346   0.3105  -0.0004
 OC9  HAC1  H  HCH2  0   0.210   3.8616   1.1814   0.8745
 OC9  HAC2  H  HCH2  0   0.210   3.8596   1.1840  -0.8744
 OC9  HAE1  H  HCH2  0   0.206   2.6106  -0.9853  -0.8764
 OC9  HAE2  H  HCH2  0   0.206   2.6131  -0.9873   0.8739
 OC9  HAG1  H  HCH2  0   0.207   1.3138   1.1541   0.8791
 OC9  HAG2  H  HCH2  0   0.207   1.3112   1.1569  -0.8717
 OC9  HAI1  H  HCH2  0   0.208   0.0654  -1.0157  -0.8736
 OC9  HAI2  H  HCH2  0   0.208   0.0683  -1.0186   0.8773
 OC9  HAH1  H  HCH2  0   0.211  -1.2254   1.1234   0.8840
 OC9  HAH2  H  HCH2  0   0.211  -1.2272   1.1283  -0.8668
 OC9  HAF1  H  HCH2  0   0.217  -2.4839  -1.0381  -0.8753
 OC9  HAF2  H  HCH2  0   0.217  -2.4814  -1.0440   0.8825
 OC9  HAD1  H  HCH2  0   0.186  -3.7338   1.1093   0.8947
 OC9  HAD2  H  HCH2  0   0.186  -3.7344   1.1179  -0.8672
 OC9  HAB   H  HOH1  0   0.451  -5.6590   0.1606   0.0181

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
 OC9  CAA  CAC   single  1.522  0.020  1.522
 OC9  CAA  HAA1  single  0.970  0.020  1.090
 OC9  CAA  HAA2  single  0.970  0.020  1.090
 OC9  CAA  HAA3  single  0.970  0.020  1.090
 OC9  CAC  CAE   single  1.524  0.020  1.524
 OC9  CAC  HAC1  single  0.970  0.020  1.090
 OC9  CAC  HAC2  single  0.970  0.020  1.090
 OC9  CAE  CAG   single  1.523  0.020  1.523
 OC9  CAE  HAE1  single  0.970  0.020  1.090
 OC9  CAE  HAE2  single  0.970  0.020  1.090
 OC9  CAG  CAI   single  1.524  0.020  1.524
 OC9  CAG  HAG1  single  0.970  0.020  1.090
 OC9  CAG  HAG2  single  0.970  0.020  1.090
 OC9  CAI  CAH   single  1.523  0.020  1.523
 OC9  CAI  HAI1  single  0.970  0.020  1.090
 OC9  CAI  HAI2  single  0.970  0.020  1.090
 OC9  CAH  CAF   single  1.524  0.020  1.524
 OC9  CAH  HAH1  single  0.970  0.020  1.090
 OC9  CAH  HAH2  single  0.970  0.020  1.090
 OC9  CAF  CAD   single  1.516  0.020  1.516
 OC9  CAF  HAF1  single  0.970  0.020  1.090
 OC9  CAF  HAF2  single  0.970  0.020  1.090
 OC9  CAD  OAB   single  1.412  0.020  1.412
 OC9  CAD  HAD1  single  0.970  0.020  1.090
 OC9  CAD  HAD2  single  0.970  0.020  1.090
 OC9  OAB  HAB   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
 OC9  HAA3  CAA  HAA2  107.61  3.000
 OC9  HAA3  CAA  HAA1  107.59  3.000
 OC9  HAA2  CAA  HAA1  107.51  3.000
 OC9  HAA3  CAA  CAC   111.79  3.000
 OC9  HAA2  CAA  CAC   111.08  3.000
 OC9  HAA1  CAA  CAC   111.07  3.000
 OC9  HAC2  CAC  HAC1  106.04  3.000
 OC9  HAC2  CAC  CAE   109.29  3.000
 OC9  HAC1  CAC  CAE   109.27  3.000
 OC9  HAC2  CAC  CAA   109.65  3.000
 OC9  HAC1  CAC  CAA   109.65  3.000
 OC9  CAE   CAC  CAA   112.72  3.000
 OC9  HAE2  CAE  HAE1  105.96  3.000
 OC9  HAE2  CAE  CAG   109.36  3.000
 OC9  HAE1  CAE  CAG   109.38  3.000
 OC9  HAE2  CAE  CAC   109.23  3.000
 OC9  HAE1  CAE  CAC   109.25  3.000
 OC9  CAG   CAE  CAC   113.40  3.000
 OC9  HAG2  CAG  HAG1  106.02  3.000
 OC9  HAG2  CAG  CAI   109.32  3.000
 OC9  HAG1  CAG  CAI   109.32  3.000
 OC9  HAG2  CAG  CAE   109.36  3.000
 OC9  HAG1  CAG  CAE   109.35  3.000
 OC9  CAI   CAG  CAE   113.22  3.000
 OC9  HAI2  CAI  HAI1  106.06  3.000
 OC9  HAI2  CAI  CAH   109.35  3.000
 OC9  HAI1  CAI  CAH   109.37  3.000
 OC9  HAI2  CAI  CAG   109.35  3.000
 OC9  HAI1  CAI  CAG   109.37  3.000
 OC9  CAH   CAI  CAG   113.10  3.000
 OC9  HAH2  CAH  HAH1  106.06  3.000
 OC9  HAH2  CAH  CAF   109.50  3.000
 OC9  HAH1  CAH  CAF   109.48  3.000
 OC9  HAH2  CAH  CAI   109.24  3.000
 OC9  HAH1  CAH  CAI   109.25  3.000
 OC9  CAF   CAH  CAI   113.08  3.000
 OC9  HAF2  CAF  HAF1  106.77  3.000
 OC9  HAF2  CAF  CAD   109.43  3.000
 OC9  HAF1  CAF  CAD   109.43  3.000
 OC9  HAF2  CAF  CAH   109.55  3.000
 OC9  HAF1  CAF  CAH   109.54  3.000
 OC9  CAD   CAF  CAH   111.99  3.000
 OC9  HAD2  CAD  HAD1  106.62  3.000
 OC9  HAD2  CAD  OAB   111.31  3.000
 OC9  HAD1  CAD  OAB   111.32  3.000
 OC9  HAD2  CAD  CAF   109.13  3.000
 OC9  HAD1  CAD  CAF   109.13  3.000
 OC9  OAB   CAD  CAF   109.25  3.000
 OC9  HAB   OAB  CAD   108.19  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
 OC9  Var_01  CAG   CAE  CAC  CAA  179.99  30.0  3
 OC9  Var_02  CAI   CAG  CAE  CAC  180.00  30.0  3
 OC9  Var_03  CAH   CAI  CAG  CAE  179.97  30.0  3
 OC9  Var_04  CAF   CAH  CAI  CAG  179.95  30.0  3
 OC9  Var_05  CAD   CAF  CAH  CAI  179.96  30.0  3
 OC9  Var_06  OAB   CAD  CAF  CAH  179.88  30.0  3
 OC9  Var_07  HAA1  CAA  CAC  CAE  -59.60  30.0  3

