# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:05:36 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: heptan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCO
#
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
 HE4  HE4  'heptan-1-ol              '  ligand  24  8  .  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_HE4
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
 HE4  CAA   C  CH3   0  -0.662   4.4994  -0.2849   0.0224
 HE4  CAC   C  CH2   0  -0.419   3.2170   0.5358   0.0054
 HE4  CAE   C  CH2   0  -0.406   1.9641  -0.3319   0.0166
 HE4  CAG   C  CH2   0  -0.410   0.6702   0.4721  -0.0006
 HE4  CAH   C  CH2   0  -0.424  -0.5753  -0.4056   0.0127
 HE4  CAF   C  CH2   0  -0.454  -1.8722   0.3940  -0.0061
 HE4  CAD   C  CH2   0  -0.138  -3.0918  -0.5064   0.0074
 HE4  OAB   O  OH1   0  -0.676  -4.2595   0.2882  -0.0136
 HE4  HAA1  H  HCH3  0   0.226   5.3863   0.3498   0.0163
 HE4  HAA2  H  HCH3  0   0.215   4.5501  -0.9147   0.9130
 HE4  HAA3  H  HCH3  0   0.216   4.5568  -0.9416  -0.8479
 HE4  HAC1  H  HCH2  0   0.210   3.1987   1.2083   0.8687
 HE4  HAC2  H  HCH2  0   0.210   3.2034   1.1791  -0.8801
 HE4  HAE1  H  HCH2  0   0.206   1.9843  -1.0062  -0.8471
 HE4  HAE2  H  HCH2  0   0.206   1.9792  -0.9765   0.9030
 HE4  HAG1  H  HCH2  0   0.208   0.6489   1.1462   0.8629
 HE4  HAG2  H  HCH2  0   0.208   0.6526   1.1150  -0.8877
 HE4  HAH1  H  HCH2  0   0.211  -0.5493  -1.0805  -0.8501
 HE4  HAH2  H  HCH2  0   0.211  -0.5543  -1.0475   0.9003
 HE4  HAF1  H  HCH2  0   0.217  -1.9037   1.0628   0.8602
 HE4  HAF2  H  HCH2  0   0.217  -1.8983   1.0296  -0.8974
 HE4  HAD1  H  HCH2  0   0.186  -3.0513  -1.1797  -0.8596
 HE4  HAD2  H  HCH2  0   0.186  -3.0586  -1.1436   0.9016
 HE4  HAB   H  HOH1  0   0.451  -5.0209  -0.2981   0.0057

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
 HE4  CAA  CAC   single  1.523  0.020  1.523
 HE4  CAA  HAA1  single  0.970  0.020  1.090
 HE4  CAA  HAA2  single  0.970  0.020  1.090
 HE4  CAA  HAA3  single  0.970  0.020  1.090
 HE4  CAC  CAE   single  1.524  0.020  1.524
 HE4  CAC  HAC1  single  0.970  0.020  1.090
 HE4  CAC  HAC2  single  0.970  0.020  1.090
 HE4  CAE  CAG   single  1.523  0.020  1.523
 HE4  CAE  HAE1  single  0.970  0.020  1.090
 HE4  CAE  HAE2  single  0.970  0.020  1.090
 HE4  CAG  CAH   single  1.524  0.020  1.524
 HE4  CAG  HAG1  single  0.970  0.020  1.090
 HE4  CAG  HAG2  single  0.970  0.020  1.090
 HE4  CAH  CAF   single  1.524  0.020  1.524
 HE4  CAH  HAH1  single  0.970  0.020  1.090
 HE4  CAH  HAH2  single  0.970  0.020  1.090
 HE4  CAF  CAD   single  1.516  0.020  1.516
 HE4  CAF  HAF1  single  0.970  0.020  1.090
 HE4  CAF  HAF2  single  0.970  0.020  1.090
 HE4  CAD  OAB   single  1.413  0.020  1.413
 HE4  CAD  HAD1  single  0.970  0.020  1.090
 HE4  CAD  HAD2  single  0.970  0.020  1.090
 HE4  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
 HE4  HAA3  CAA  HAA2  107.51  3.000
 HE4  HAA3  CAA  HAA1  107.62  3.000
 HE4  HAA2  CAA  HAA1  107.60  3.000
 HE4  HAA3  CAA  CAC   111.08  3.000
 HE4  HAA2  CAA  CAC   111.05  3.000
 HE4  HAA1  CAA  CAC   111.79  3.000
 HE4  HAC2  CAC  HAC1  106.07  3.000
 HE4  HAC2  CAC  CAE   109.28  3.000
 HE4  HAC1  CAC  CAE   109.28  3.000
 HE4  HAC2  CAC  CAA   109.65  3.000
 HE4  HAC1  CAC  CAA   109.66  3.000
 HE4  CAE   CAC  CAA   112.67  3.000
 HE4  HAE2  CAE  HAE1  105.98  3.000
 HE4  HAE2  CAE  CAG   109.34  3.000
 HE4  HAE1  CAE  CAG   109.35  3.000
 HE4  HAE2  CAE  CAC   109.24  3.000
 HE4  HAE1  CAE  CAC   109.23  3.000
 HE4  CAG   CAE  CAC   113.43  3.000
 HE4  HAG2  CAG  HAG1  106.07  3.000
 HE4  HAG2  CAG  CAH   109.38  3.000
 HE4  HAG1  CAG  CAH   109.36  3.000
 HE4  HAG2  CAG  CAE   109.42  3.000
 HE4  HAG1  CAG  CAE   109.41  3.000
 HE4  CAH   CAG  CAE   112.97  3.000
 HE4  HAH2  CAH  HAH1  106.06  3.000
 HE4  HAH2  CAH  CAF   109.50  3.000
 HE4  HAH1  CAH  CAF   109.50  3.000
 HE4  HAH2  CAH  CAG   109.20  3.000
 HE4  HAH1  CAH  CAG   109.18  3.000
 HE4  CAF   CAH  CAG   113.16  3.000
 HE4  HAF2  CAF  HAF1  106.79  3.000
 HE4  HAF2  CAF  CAD   109.44  3.000
 HE4  HAF1  CAF  CAD   109.43  3.000
 HE4  HAF2  CAF  CAH   109.57  3.000
 HE4  HAF1  CAF  CAH   109.59  3.000
 HE4  CAD   CAF  CAH   111.90  3.000
 HE4  HAD2  CAD  HAD1  106.61  3.000
 HE4  HAD2  CAD  OAB   111.31  3.000
 HE4  HAD1  CAD  OAB   111.32  3.000
 HE4  HAD2  CAD  CAF   109.11  3.000
 HE4  HAD1  CAD  CAF   109.11  3.000
 HE4  OAB   CAD  CAF   109.32  3.000
 HE4  HAB   OAB  CAD   108.15  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
 HE4  Var_01  CAG   CAE  CAC  CAA  -179.98  30.0  3
 HE4  Var_02  CAH   CAG  CAE  CAC  -179.92  30.0  3
 HE4  Var_03  CAF   CAH  CAG  CAE  -179.93  30.0  3
 HE4  Var_04  CAD   CAF  CAH  CAG   179.99  30.0  3
 HE4  Var_05  OAB   CAD  CAF  CAH  -179.89  30.0  3
 HE4  Var_06  HAA1  CAA  CAC  CAE  -179.88  30.0  3

