# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:01:55 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: hexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCO
#
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
 HE2  HE2  'hexan-1-ol               '  ligand  21  7  .  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_HE2
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
 HE2  CAA   C  CH3   0  -0.662   3.8480  -0.3365   0.0213
 HE2  CAC   C  CH2   0  -0.419   2.5772   0.5017   0.0086
 HE2  CAE   C  CH2   0  -0.404   1.3121  -0.3482   0.0132
 HE2  CAG   C  CH2   0  -0.424   0.0331   0.4791   0.0015
 HE2  CAF   C  CH2   0  -0.453  -1.2292  -0.3749   0.0035
 HE2  CAD   C  CH2   0  -0.138  -2.4873   0.4705  -0.0079
 HE2  OAB   O  OH1   0  -0.676  -3.6177  -0.3764  -0.0037
 HE2  HAA1  H  HCH3  0   0.226   4.7432   0.2865   0.0225
 HE2  HAA2  H  HCH3  0   0.216   3.8887  -0.9743   0.9065
 HE2  HAA3  H  HCH3  0   0.216   3.8990  -0.9864  -0.8546
 HE2  HAC1  H  HCH2  0   0.211   2.5679   1.1691   0.8760
 HE2  HAC2  H  HCH2  0   0.211   2.5731   1.1505  -0.8728
 HE2  HAE1  H  HCH2  0   0.208   1.3217  -1.0160  -0.8557
 HE2  HAE2  H  HCH2  0   0.208   1.3163  -0.9993   0.8948
 HE2  HAG1  H  HCH2  0   0.211   0.0252   1.1453   0.8713
 HE2  HAG2  H  HCH2  0   0.211   0.0324   1.1304  -0.8796
 HE2  HAF1  H  HCH2  0   0.217  -1.2255  -1.0345  -0.8704
 HE2  HAF2  H  HCH2  0   0.217  -1.2326  -1.0211   0.8874
 HE2  HAD1  H  HCH2  0   0.186  -2.4828   1.1350   0.8669
 HE2  HAD2  H  HCH2  0   0.186  -2.4772   1.1187  -0.8950
 HE2  HAB   H  HOH1  0   0.451  -4.4052   0.1746  -0.0063

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
 HE2  CAA  CAC   single  1.522  0.020  1.522
 HE2  CAA  HAA1  single  0.970  0.020  1.090
 HE2  CAA  HAA2  single  0.970  0.020  1.090
 HE2  CAA  HAA3  single  0.970  0.020  1.090
 HE2  CAC  CAE   single  1.524  0.020  1.524
 HE2  CAC  HAC1  single  0.970  0.020  1.090
 HE2  CAC  HAC2  single  0.970  0.020  1.090
 HE2  CAE  CAG   single  1.523  0.020  1.523
 HE2  CAE  HAE1  single  0.970  0.020  1.090
 HE2  CAE  HAE2  single  0.970  0.020  1.090
 HE2  CAG  CAF   single  1.524  0.020  1.524
 HE2  CAG  HAG1  single  0.970  0.020  1.090
 HE2  CAG  HAG2  single  0.970  0.020  1.090
 HE2  CAF  CAD   single  1.516  0.020  1.516
 HE2  CAF  HAF1  single  0.970  0.020  1.090
 HE2  CAF  HAF2  single  0.970  0.020  1.090
 HE2  CAD  OAB   single  1.412  0.020  1.412
 HE2  CAD  HAD1  single  0.970  0.020  1.090
 HE2  CAD  HAD2  single  0.970  0.020  1.090
 HE2  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
 HE2  HAA3  CAA  HAA2  107.52  3.000
 HE2  HAA3  CAA  HAA1  107.61  3.000
 HE2  HAA2  CAA  HAA1  107.59  3.000
 HE2  HAA3  CAA  CAC   111.10  3.000
 HE2  HAA2  CAA  CAC   111.07  3.000
 HE2  HAA1  CAA  CAC   111.75  3.000
 HE2  HAC2  CAC  HAC1  106.06  3.000
 HE2  HAC2  CAC  CAE   109.26  3.000
 HE2  HAC1  CAC  CAE   109.31  3.000
 HE2  HAC2  CAC  CAA   109.64  3.000
 HE2  HAC1  CAC  CAA   109.65  3.000
 HE2  CAE   CAC  CAA   112.70  3.000
 HE2  HAE2  CAE  HAE1  106.00  3.000
 HE2  HAE2  CAE  CAG   109.39  3.000
 HE2  HAE1  CAE  CAG   109.40  3.000
 HE2  HAE2  CAE  CAC   109.30  3.000
 HE2  HAE1  CAE  CAC   109.28  3.000
 HE2  CAG   CAE  CAC   113.21  3.000
 HE2  HAG2  CAG  HAG1  106.07  3.000
 HE2  HAG2  CAG  CAF   109.49  3.000
 HE2  HAG1  CAG  CAF   109.49  3.000
 HE2  HAG2  CAG  CAE   109.24  3.000
 HE2  HAG1  CAG  CAE   109.28  3.000
 HE2  CAF   CAG  CAE   113.02  3.000
 HE2  HAF2  CAF  HAF1  106.78  3.000
 HE2  HAF2  CAF  CAD   109.43  3.000
 HE2  HAF1  CAF  CAD   109.44  3.000
 HE2  HAF2  CAF  CAG   109.54  3.000
 HE2  HAF1  CAF  CAG   109.50  3.000
 HE2  CAD   CAF  CAG   112.02  3.000
 HE2  HAD2  CAD  HAD1  106.63  3.000
 HE2  HAD2  CAD  OAB   111.31  3.000
 HE2  HAD1  CAD  OAB   111.32  3.000
 HE2  HAD2  CAD  CAF   109.11  3.000
 HE2  HAD1  CAD  CAF   109.14  3.000
 HE2  OAB   CAD  CAF   109.26  3.000
 HE2  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
 HE2  Var_01  CAG   CAE  CAC  CAA   179.97  30.0  3
 HE2  Var_02  CAF   CAG  CAE  CAC   179.89  30.0  3
 HE2  Var_03  CAD   CAF  CAG  CAE   179.98  30.0  3
 HE2  Var_04  OAB   CAD  CAF  CAG  -179.92  30.0  3
 HE2  Var_05  HAA1  CAA  CAC  CAE  -179.74  30.0  3

