# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:27:21 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: octane-1,8-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCO
#
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
 ODI  ODI  'octane-1,8-diol          '  ligand  28  10  .  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_ODI
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
 ODI  OAA   O  OH1   0  -0.676   5.5818  -0.2931  -0.0146
 ODI  CAC   C  CH2   0  -0.138   4.4248   0.5170  -0.0139
 ODI  CAE   C  CH2   0  -0.454   3.1940  -0.3680  -0.0131
 ODI  CAG   C  CH2   0  -0.424   1.9065   0.4470  -0.0121
 ODI  CAI   C  CH2   0  -0.410   0.6524  -0.4182  -0.0095
 ODI  CAJ   C  CH2   0  -0.410  -0.6346   0.3970  -0.0088
 ODI  CAH   C  CH2   0  -0.424  -1.8889  -0.4682  -0.0061
 ODI  CAF   C  CH2   0  -0.454  -3.1762   0.3473  -0.0071
 ODI  CAD   C  CH2   0  -0.138  -4.4072  -0.5379  -0.0057
 ODI  OAB   O  OH1   0  -0.676  -5.5641   0.2725  -0.0068
 ODI  HAA   H  HOH1  0   0.451   6.3512   0.2831  -0.0229
 ODI  HAC1  H  HCH2  0   0.186   4.3967   1.1729   0.8669
 ODI  HAC2  H  HCH2  0   0.186   4.3958   1.1728  -0.8947
 ODI  HAE1  H  HCH2  0   0.218   3.2140  -1.0204  -0.8922
 ODI  HAE2  H  HCH2  0   0.217   3.2152  -1.0211   0.8656
 ODI  HAG1  H  HCH2  0   0.212   1.8916   1.1070   0.8624
 ODI  HAG2  H  HCH2  0   0.212   1.8888   1.1043  -0.8885
 ODI  HAI1  H  HCH2  0   0.209   0.6646  -1.0776  -0.8845
 ODI  HAI2  H  HCH2  0   0.209   0.6666  -1.0762   0.8664
 ODI  HAJ1  H  HCH2  0   0.209  -0.6467   1.0567   0.8659
 ODI  HAJ2  H  HCH2  0   0.209  -0.6493   1.0546  -0.8851
 ODI  HAH1  H  HCH2  0   0.212  -1.8735  -1.1284  -0.8803
 ODI  HAH2  H  HCH2  0   0.212  -1.8725  -1.1251   0.8706
 ODI  HAF1  H  HCH2  0   0.218  -3.1973   1.0011   0.8709
 ODI  HAF2  H  HCH2  0   0.217  -3.1970   0.9979  -0.8876
 ODI  HAD1  H  HCH2  0   0.186  -4.3790  -1.1947  -0.8857
 ODI  HAD2  H  HCH2  0   0.186  -4.3787  -1.1923   0.8761
 ODI  HAB   H  HOH1  0   0.451  -6.3335  -0.3033  -0.0074

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
 ODI  OAA  CAC   single  1.412  0.020  1.412
 ODI  OAA  HAA   single  0.850  0.020  0.980
 ODI  CAC  CAE   single  1.516  0.020  1.516
 ODI  CAC  HAC1  single  0.970  0.020  1.090
 ODI  CAC  HAC2  single  0.970  0.020  1.090
 ODI  CAE  CAG   single  1.524  0.020  1.524
 ODI  CAE  HAE1  single  0.970  0.020  1.090
 ODI  CAE  HAE2  single  0.970  0.020  1.090
 ODI  CAG  CAI   single  1.524  0.020  1.524
 ODI  CAG  HAG1  single  0.970  0.020  1.090
 ODI  CAG  HAG2  single  0.970  0.020  1.090
 ODI  CAI  CAJ   single  1.523  0.020  1.523
 ODI  CAI  HAI1  single  0.970  0.020  1.090
 ODI  CAI  HAI2  single  0.970  0.020  1.090
 ODI  CAJ  CAH   single  1.524  0.020  1.524
 ODI  CAJ  HAJ1  single  0.970  0.020  1.090
 ODI  CAJ  HAJ2  single  0.970  0.020  1.090
 ODI  CAH  CAF   single  1.524  0.020  1.524
 ODI  CAH  HAH1  single  0.970  0.020  1.090
 ODI  CAH  HAH2  single  0.970  0.020  1.090
 ODI  CAF  CAD   single  1.516  0.020  1.516
 ODI  CAF  HAF1  single  0.970  0.020  1.090
 ODI  CAF  HAF2  single  0.970  0.020  1.090
 ODI  CAD  OAB   single  1.412  0.020  1.412
 ODI  CAD  HAD1  single  0.970  0.020  1.090
 ODI  CAD  HAD2  single  0.970  0.020  1.090
 ODI  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
 ODI  HAA   OAA  CAC   108.17  3.000
 ODI  HAC2  CAC  HAC1  106.61  3.000
 ODI  HAC2  CAC  CAE   109.12  3.000
 ODI  HAC1  CAC  CAE   109.11  3.000
 ODI  HAC2  CAC  OAA   111.32  3.000
 ODI  HAC1  CAC  OAA   111.33  3.000
 ODI  CAE   CAC  OAA   109.28  3.000
 ODI  HAE2  CAE  HAE1  106.77  3.000
 ODI  HAE2  CAE  CAG   109.56  3.000
 ODI  HAE1  CAE  CAG   109.55  3.000
 ODI  HAE2  CAE  CAC   109.45  3.000
 ODI  HAE1  CAE  CAC   109.42  3.000
 ODI  CAG   CAE  CAC   111.95  3.000
 ODI  HAG2  CAG  HAG1  106.08  3.000
 ODI  HAG2  CAG  CAI   109.19  3.000
 ODI  HAG1  CAG  CAI   109.24  3.000
 ODI  HAG2  CAG  CAE   109.51  3.000
 ODI  HAG1  CAG  CAE   109.52  3.000
 ODI  CAI   CAG  CAE   113.06  3.000
 ODI  HAI2  CAI  HAI1  106.07  3.000
 ODI  HAI2  CAI  CAJ   109.39  3.000
 ODI  HAI1  CAI  CAJ   109.38  3.000
 ODI  HAI2  CAI  CAG   109.37  3.000
 ODI  HAI1  CAI  CAG   109.34  3.000
 ODI  CAJ   CAI  CAG   113.05  3.000
 ODI  HAJ2  CAJ  HAJ1  106.08  3.000
 ODI  HAJ2  CAJ  CAH   109.34  3.000
 ODI  HAJ1  CAJ  CAH   109.35  3.000
 ODI  HAJ2  CAJ  CAI   109.39  3.000
 ODI  HAJ1  CAJ  CAI   109.38  3.000
 ODI  CAH   CAJ  CAI   113.05  3.000
 ODI  HAH2  CAH  HAH1  106.08  3.000
 ODI  HAH2  CAH  CAF   109.51  3.000
 ODI  HAH1  CAH  CAF   109.50  3.000
 ODI  HAH2  CAH  CAJ   109.24  3.000
 ODI  HAH1  CAH  CAJ   109.22  3.000
 ODI  CAF   CAH  CAJ   113.05  3.000
 ODI  HAF2  CAF  HAF1  106.84  3.000
 ODI  HAF2  CAF  CAD   109.40  3.000
 ODI  HAF1  CAF  CAD   109.40  3.000
 ODI  HAF2  CAF  CAH   109.55  3.000
 ODI  HAF1  CAF  CAH   109.59  3.000
 ODI  CAD   CAF  CAH   111.93  3.000
 ODI  HAD2  CAD  HAD1  106.63  3.000
 ODI  HAD2  CAD  OAB   111.33  3.000
 ODI  HAD1  CAD  OAB   111.32  3.000
 ODI  HAD2  CAD  CAF   109.11  3.000
 ODI  HAD1  CAD  CAF   109.12  3.000
 ODI  OAB   CAD  CAF   109.27  3.000
 ODI  HAB   OAB  CAD   108.18  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
 ODI  Var_01  CAG  CAE  CAC  OAA   179.99  30.0  3
 ODI  Var_02  CAI  CAG  CAE  CAC  -179.93  30.0  3
 ODI  Var_03  CAJ  CAI  CAG  CAE  -179.99  30.0  3
 ODI  Var_04  CAH  CAJ  CAI  CAG  -179.99  30.0  3
 ODI  Var_05  CAF  CAH  CAJ  CAI  -179.93  30.0  3
 ODI  Var_06  CAD  CAF  CAH  CAJ   179.95  30.0  3
 ODI  Var_07  OAB  CAD  CAF  CAH  -180.00  30.0  3

