# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:53:36 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: hexadecan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCO
#
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
 PL3  PL3  'hexadecan-1-ol           '  ligand  51  17  .  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_PL3
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
 PL3  C1    C  CH2   0  -0.147  11.6306   8.4422   9.1404
 PL3  O1    O  OH1   0  -0.672  12.2483   9.6949   9.3497
 PL3  C2    C  CH2   0  -0.465  10.9771   8.3086   7.7738
 PL3  C3    C  CH2   0  -0.423  10.2999   6.9557   7.5902
 PL3  C4    C  CH2   0  -0.409   9.6300   6.7981   6.2307
 PL3  C5    C  CH2   0  -0.411   8.9539   5.4446   6.0497
 PL3  C6    C  CH2   0  -0.411   8.2781   5.2840   4.6933
 PL3  C7    C  CH2   0  -0.411   7.5996   3.9311   4.5153
 PL3  C8    C  CH2   0  -0.411   6.9213   3.7686   3.1604
 PL3  C9    C  CH2   0  -0.411   6.2439   2.4148   2.9848
 PL3  CA    C  CH2   0  -0.411   5.5624   2.2502   1.6317
 PL3  CB    C  CH2   0  -0.411   4.8884   0.8945   1.4582
 PL3  CC    C  CH2   0  -0.411   4.2055   0.7269   0.1062
 PL3  CD    C  CH2   0  -0.411   3.5332  -0.6301  -0.0644
 PL3  CE    C  CH2   0  -0.406   2.8494  -0.8011  -1.4154
 PL3  CF    C  CH2   0  -0.418   2.1783  -2.1589  -1.5840
 PL3  CG    C  CH3   0  -0.662   1.4938  -2.3220  -2.9345
 PL3  H1C1  H  HCH2  0   0.188  12.3432   7.6186   9.2850
 PL3  H1C2  H  HCH2  0   0.211  10.8717   8.3399   9.9200
 PL3  H2C1  H  HCH2  0   0.217  10.2431   9.1104   7.6439
 PL3  H2C2  H  HCH2  0   0.215  11.7352   8.4450   6.9941
 PL3  H3C1  H  HCH2  0   0.211   9.5526   6.8133   8.3785
 PL3  H3C2  H  HCH2  0   0.211  11.0390   6.1582   7.7238
 PL3  H4C1  H  HCH2  0   0.208  10.3759   6.9403   5.4409
 PL3  H4C2  H  HCH2  0   0.208   8.8889   7.5936   6.0970
 PL3  H5C1  H  HCH2  0   0.207   8.2112   5.3020   6.8424
 PL3  H5C2  H  HCH2  0   0.207   9.6962   4.6495   6.1814
 PL3  H6C1  H  HCH2  0   0.206   9.0209   5.4246   3.9002
 PL3  H6C2  H  HCH2  0   0.206   7.5370   6.0801   4.5607
 PL3  H7C1  H  HCH2  0   0.206   8.3411   3.1352   4.6472
 PL3  H7C2  H  HCH2  0   0.206   6.8582   3.7905   5.3096
 PL3  H8C1  H  HCH2  0   0.206   7.6625   3.9091   2.3657
 PL3  H8C2  H  HCH2  0   0.206   6.1793   4.5639   3.0284
 PL3  H9C1  H  HCH2  0   0.206   6.9868   1.6200   3.1154
 PL3  H9C2  H  HCH2  0   0.206   5.5045   2.2736   3.7810
 PL3  HAC1  H  HCH2  0   0.206   6.3013   2.3923   0.8352
 PL3  HAC2  H  HCH2  0   0.206   4.8180   3.0435   1.5012
 PL3  HBC1  H  HCH2  0   0.206   4.1505   0.7520   2.2556
 PL3  HBC2  H  HCH2  0   0.206   5.6334   0.1018   1.5885
 PL3  HCC1  H  HCH2  0   0.206   3.4598   1.5190  -0.0243
 PL3  HCC2  H  HCH2  0   0.206   4.9431   0.8689  -0.6915
 PL3  HDC1  H  HCH2  0   0.206   4.2794  -1.4216   0.0669
 PL3  HDC2  H  HCH2  0   0.206   2.7960  -0.7721   0.7337
 PL3  HEC1  H  HCH2  0   0.205   3.5856  -0.6600  -2.2148
 PL3  HEC2  H  HCH2  0   0.205   2.1023  -0.0105  -1.5477
 PL3  HFC1  H  HCH2  0   0.209   2.9248  -2.9489  -1.4555
 PL3  HFC2  H  HCH2  0   0.209   1.4446  -2.3019  -0.7845
 PL3  HGC1  H  HCH3  0   0.225   1.0195  -3.3000  -3.0265
 PL3  HGC2  H  HCH3  0   0.215   0.7200  -1.5657  -3.0799
 PL3  HGC3  H  HCH3  0   0.215   2.2076  -2.2229  -3.7543
 PL3  HO    H  HOH1  0   0.444  12.9580   9.7875   8.7071

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
 PL3  C1  O1    single  1.412  0.020  1.412
 PL3  C1  C2    single  1.521  0.020  1.521
 PL3  C2  C3    single  1.524  0.020  1.524
 PL3  C3  C4    single  1.524  0.020  1.524
 PL3  C4  C5    single  1.524  0.020  1.524
 PL3  C5  C6    single  1.524  0.020  1.524
 PL3  C6  C7    single  1.524  0.020  1.524
 PL3  C7  C8    single  1.524  0.020  1.524
 PL3  C8  C9    single  1.524  0.020  1.524
 PL3  C9  CA    single  1.524  0.020  1.524
 PL3  CA  CB    single  1.524  0.020  1.524
 PL3  CB  CC    single  1.524  0.020  1.524
 PL3  CC  CD    single  1.524  0.020  1.524
 PL3  CD  CE    single  1.524  0.020  1.524
 PL3  CE  CF    single  1.524  0.020  1.524
 PL3  CF  CG    single  1.523  0.020  1.523
 PL3  C1  H1C1  single  0.970  0.020  1.090
 PL3  C1  H1C2  single  0.970  0.020  1.090
 PL3  C2  H2C1  single  0.970  0.020  1.090
 PL3  C2  H2C2  single  0.970  0.020  1.090
 PL3  C3  H3C1  single  0.970  0.020  1.090
 PL3  C3  H3C2  single  0.970  0.020  1.090
 PL3  C4  H4C1  single  0.970  0.020  1.090
 PL3  C4  H4C2  single  0.970  0.020  1.090
 PL3  C5  H5C1  single  0.970  0.020  1.090
 PL3  C5  H5C2  single  0.970  0.020  1.090
 PL3  C6  H6C1  single  0.970  0.020  1.090
 PL3  C6  H6C2  single  0.970  0.020  1.090
 PL3  C7  H7C1  single  0.970  0.020  1.090
 PL3  C7  H7C2  single  0.970  0.020  1.090
 PL3  C8  H8C1  single  0.970  0.020  1.090
 PL3  C8  H8C2  single  0.970  0.020  1.090
 PL3  C9  H9C1  single  0.970  0.020  1.090
 PL3  C9  H9C2  single  0.970  0.020  1.090
 PL3  CA  HAC1  single  0.970  0.020  1.090
 PL3  CA  HAC2  single  0.970  0.020  1.090
 PL3  CB  HBC1  single  0.970  0.020  1.090
 PL3  CB  HBC2  single  0.970  0.020  1.090
 PL3  CC  HCC1  single  0.970  0.020  1.090
 PL3  CC  HCC2  single  0.970  0.020  1.090
 PL3  CD  HDC1  single  0.970  0.020  1.090
 PL3  CD  HDC2  single  0.970  0.020  1.090
 PL3  CE  HEC1  single  0.970  0.020  1.090
 PL3  CE  HEC2  single  0.970  0.020  1.090
 PL3  CF  HFC1  single  0.970  0.020  1.090
 PL3  CF  HFC2  single  0.970  0.020  1.090
 PL3  CG  HGC1  single  0.970  0.020  1.090
 PL3  CG  HGC2  single  0.970  0.020  1.090
 PL3  CG  HGC3  single  0.970  0.020  1.090
 PL3  O1  HO    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
 PL3  H1C2  C1  H1C1  106.64  3.000
 PL3  H1C2  C1  C2    109.54  3.000
 PL3  H1C1  C1  C2    109.34  3.000
 PL3  H1C2  C1  O1    106.32  3.000
 PL3  H1C1  C1  O1    111.21  3.000
 PL3  C2    C1  O1    113.52  3.000
 PL3  HO    O1  C1    108.00  3.000
 PL3  H2C2  C2  H2C1  106.75  3.000
 PL3  H2C2  C2  C3    109.40  3.000
 PL3  H2C1  C2  C3    109.75  3.000
 PL3  H2C2  C2  C1    109.33  3.000
 PL3  H2C1  C2  C1    109.29  3.000
 PL3  C3    C2  C1    112.16  3.000
 PL3  H3C2  C3  H3C1  106.13  3.000
 PL3  H3C2  C3  C4    109.27  3.000
 PL3  H3C1  C3  C4    109.19  3.000
 PL3  H3C2  C3  C2    109.38  3.000
 PL3  H3C1  C3  C2    109.38  3.000
 PL3  C4    C3  C2    113.24  3.000
 PL3  H4C2  C4  H4C1  106.17  3.000
 PL3  H4C2  C4  C5    109.29  3.000
 PL3  H4C1  C4  C5    109.37  3.000
 PL3  H4C2  C4  C3    109.34  3.000
 PL3  H4C1  C4  C3    109.30  3.000
 PL3  C5    C4  C3    113.14  3.000
 PL3  H5C2  C5  H5C1  106.13  3.000
 PL3  H5C2  C5  C6    109.33  3.000
 PL3  H5C1  C5  C6    109.25  3.000
 PL3  H5C2  C5  C4    109.25  3.000
 PL3  H5C1  C5  C4    109.29  3.000
 PL3  C6    C5  C4    113.33  3.000
 PL3  H6C2  C6  H6C1  106.12  3.000
 PL3  H6C2  C6  C7    109.25  3.000
 PL3  H6C1  C6  C7    109.34  3.000
 PL3  H6C2  C6  C5    109.34  3.000
 PL3  H6C1  C6  C5    109.28  3.000
 PL3  C7    C6  C5    113.26  3.000
 PL3  H7C2  C7  H7C1  106.11  3.000
 PL3  H7C2  C7  C8    109.25  3.000
 PL3  H7C1  C7  C8    109.32  3.000
 PL3  H7C2  C7  C6    109.30  3.000
 PL3  H7C1  C7  C6    109.24  3.000
 PL3  C8    C7  C6    113.37  3.000
 PL3  H8C2  C8  H8C1  106.12  3.000
 PL3  H8C2  C8  C9    109.27  3.000
 PL3  H8C1  C8  C9    109.33  3.000
 PL3  H8C2  C8  C7    109.34  3.000
 PL3  H8C1  C8  C7    109.27  3.000
 PL3  C9    C8  C7    113.27  3.000
 PL3  H9C2  C9  H9C1  106.11  3.000
 PL3  H9C2  C9  CA    109.24  3.000
 PL3  H9C1  C9  CA    109.31  3.000
 PL3  H9C2  C9  C8    109.31  3.000
 PL3  H9C1  C9  C8    109.22  3.000
 PL3  CA    C9  C8    113.39  3.000
 PL3  HAC2  CA  HAC1  106.12  3.000
 PL3  HAC2  CA  CB    109.27  3.000
 PL3  HAC1  CA  CB    109.32  3.000
 PL3  HAC2  CA  C9    109.35  3.000
 PL3  HAC1  CA  C9    109.26  3.000
 PL3  CB    CA  C9    113.27  3.000
 PL3  HBC2  CB  HBC1  106.10  3.000
 PL3  HBC2  CB  CC    109.31  3.000
 PL3  HBC1  CB  CC    109.24  3.000
 PL3  HBC2  CB  CA    109.23  3.000
 PL3  HBC1  CB  CA    109.31  3.000
 PL3  CC    CB  CA    113.40  3.000
 PL3  HCC2  CC  HCC1  106.12  3.000
 PL3  HCC2  CC  CD    109.32  3.000
 PL3  HCC1  CC  CD    109.28  3.000
 PL3  HCC2  CC  CB    109.27  3.000
 PL3  HCC1  CC  CB    109.34  3.000
 PL3  CD    CC  CB    113.27  3.000
 PL3  HDC2  CD  HDC1  106.10  3.000
 PL3  HDC2  CD  CE    109.23  3.000
 PL3  HDC1  CD  CE    109.31  3.000
 PL3  HDC2  CD  CC    109.31  3.000
 PL3  HDC1  CD  CC    109.23  3.000
 PL3  CE    CD  CC    113.40  3.000
 PL3  HEC2  CE  HEC1  106.09  3.000
 PL3  HEC2  CE  CF    109.22  3.000
 PL3  HEC1  CE  CF    109.26  3.000
 PL3  HEC2  CE  CD    109.39  3.000
 PL3  HEC1  CE  CD    109.32  3.000
 PL3  CF    CE  CD    113.31  3.000
 PL3  HFC2  CF  HFC1  106.09  3.000
 PL3  HFC2  CF  CG    109.42  3.000
 PL3  HFC1  CF  CG    109.48  3.000
 PL3  HFC2  CF  CE    109.32  3.000
 PL3  HFC1  CF  CE    109.25  3.000
 PL3  CG    CF  CE    113.05  3.000
 PL3  HGC3  CG  HGC2  107.49  3.000
 PL3  HGC3  CG  HGC1  107.59  3.000
 PL3  HGC2  CG  HGC1  107.56  3.000
 PL3  HGC3  CG  CF    111.25  3.000
 PL3  HGC2  CG  CF    111.26  3.000
 PL3  HGC1  CG  CF    111.49  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
 PL3  Var_01  C4    C3  C2  C1   179.69  30.0  3
 PL3  Var_02  C3    C2  C1  O1  -179.01  30.0  3
 PL3  Var_03  C5    C4  C3  C2   179.99  30.0  3
 PL3  Var_04  C6    C5  C4  C3   179.79  30.0  3
 PL3  Var_05  C7    C6  C5  C4  -179.86  30.0  3
 PL3  Var_06  C8    C7  C6  C5   179.92  30.0  3
 PL3  Var_07  C9    C8  C7  C6   179.99  30.0  3
 PL3  Var_08  CA    C9  C8  C7   179.90  30.0  3
 PL3  Var_09  CB    CA  C9  C8   179.89  30.0  3
 PL3  Var_10  CC    CB  CA  C9   179.98  30.0  3
 PL3  Var_11  CD    CC  CB  CA   179.97  30.0  3
 PL3  Var_12  CE    CD  CC  CB  -179.99  30.0  3
 PL3  Var_13  CF    CE  CD  CC   179.98  30.0  3
 PL3  Var_14  CG    CF  CE  CD   179.84  30.0  3
 PL3  Var_15  HGC1  CG  CF  CE  -179.80  30.0  3

