# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:48:16 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: pentan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCO
#
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
 PE9  PE9  'pentan-1-ol              '  ligand  18  6  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PE9
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
 PE9  CAA   C  CH3   0  -0.662   3.2137  -0.2854  -0.0007
 PE9  CAC   C  CH2   0  -0.417   1.9198   0.5168   0.0036
 PE9  CAE   C  CH2   0  -0.418   0.6815  -0.3718   0.0027
 PE9  CAF   C  CH2   0  -0.453  -0.6227   0.4159   0.0049
 PE9  CAD   C  CH2   0  -0.137  -1.8337  -0.4959   0.0090
 PE9  OAB   O  OH1   0  -0.676  -3.0088   0.2878   0.0015
 PE9  HAA1  H  HCH3  0   0.227   4.0910   0.3620   0.0011
 PE9  HAA2  H  HCH3  0   0.216   3.2772  -0.9315   0.8771
 PE9  HAA3  H  HCH3  0   0.216   3.2764  -0.9240  -0.8841
 PE9  HAC1  H  HCH2  0   0.212   1.8940   1.1715   0.8800
 PE9  HAC2  H  HCH2  0   0.212   1.8921   1.1763  -0.8693
 PE9  HAE1  H  HCH2  0   0.211   0.7114  -1.0286  -0.8739
 PE9  HAE2  H  HCH2  0   0.211   0.7123  -1.0321   0.8766
 PE9  HAF1  H  HCH2  0   0.217  -0.6552   1.0691   0.8832
 PE9  HAF2  H  HCH2  0   0.217  -0.6598   1.0670  -0.8747
 PE9  HAD1  H  HCH2  0   0.186  -1.7891  -1.1574  -0.8669
 PE9  HAD2  H  HCH2  0   0.187  -1.7920  -1.1446   0.8945
 PE9  HAB   H  HOH1  0   0.451  -3.7646  -0.3057   0.0176

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
 PE9  CAA  CAC   single  1.522  0.020  1.522
 PE9  CAA  HAA1  single  0.970  0.020  1.090
 PE9  CAA  HAA2  single  0.970  0.020  1.090
 PE9  CAA  HAA3  single  0.970  0.020  1.090
 PE9  CAC  CAE   single  1.524  0.020  1.524
 PE9  CAC  HAC1  single  0.970  0.020  1.090
 PE9  CAC  HAC2  single  0.970  0.020  1.090
 PE9  CAE  CAF   single  1.524  0.020  1.524
 PE9  CAE  HAE1  single  0.970  0.020  1.090
 PE9  CAE  HAE2  single  0.970  0.020  1.090
 PE9  CAF  CAD   single  1.516  0.020  1.516
 PE9  CAF  HAF1  single  0.970  0.020  1.090
 PE9  CAF  HAF2  single  0.970  0.020  1.090
 PE9  CAD  OAB   single  1.412  0.020  1.412
 PE9  CAD  HAD1  single  0.970  0.020  1.090
 PE9  CAD  HAD2  single  0.970  0.020  1.090
 PE9  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
 PE9  HAA3  CAA  HAA2  107.52  3.000
 PE9  HAA3  CAA  HAA1  107.61  3.000
 PE9  HAA2  CAA  HAA1  107.65  3.000
 PE9  HAA3  CAA  CAC   111.05  3.000
 PE9  HAA2  CAA  CAC   111.04  3.000
 PE9  HAA1  CAA  CAC   111.78  3.000
 PE9  HAC2  CAC  HAC1  106.12  3.000
 PE9  HAC2  CAC  CAE   109.29  3.000
 PE9  HAC1  CAC  CAE   109.28  3.000
 PE9  HAC2  CAC  CAA   109.68  3.000
 PE9  HAC1  CAC  CAA   109.73  3.000
 PE9  CAE   CAC  CAA   112.54  3.000
 PE9  HAE2  CAE  HAE1  106.02  3.000
 PE9  HAE2  CAE  CAF   109.54  3.000
 PE9  HAE1  CAE  CAF   109.54  3.000
 PE9  HAE2  CAE  CAC   109.15  3.000
 PE9  HAE1  CAE  CAC   109.13  3.000
 PE9  CAF   CAE  CAC   113.21  3.000
 PE9  HAF2  CAF  HAF1  106.78  3.000
 PE9  HAF2  CAF  CAD   109.43  3.000
 PE9  HAF1  CAF  CAD   109.44  3.000
 PE9  HAF2  CAF  CAE   109.59  3.000
 PE9  HAF1  CAF  CAE   109.58  3.000
 PE9  CAD   CAF  CAE   111.89  3.000
 PE9  HAD2  CAD  HAD1  106.59  3.000
 PE9  HAD2  CAD  OAB   111.32  3.000
 PE9  HAD1  CAD  OAB   111.32  3.000
 PE9  HAD2  CAD  CAF   109.09  3.000
 PE9  HAD1  CAD  CAF   109.13  3.000
 PE9  OAB   CAD  CAF   109.32  3.000
 PE9  HAB   OAB  CAD   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
 PE9  Var_01  CAF   CAE  CAC  CAA  -179.92  30.0  3
 PE9  Var_02  CAD   CAF  CAE  CAC  -179.79  30.0  3
 PE9  Var_03  OAB   CAD  CAF  CAE  -179.59  30.0  3
 PE9  Var_04  HAA1  CAA  CAC  CAE  -179.93  30.0  3

