# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:05:27 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: heptane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC
#
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
 HP6  HP6  'heptane                  '  ligand  23  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_HP6
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
 HP6  C20   C  CH3   0  -0.662   3.8039   0.3582   0.0002
 HP6  C21   C  CH2   0  -0.419   2.5405  -0.4918   0.0075
 HP6  C22   C  CH2   0  -0.406   1.2675   0.3463  -0.0044
 HP6  C23   C  CH2   0  -0.411  -0.0076  -0.4881  -0.0001
 HP6  C24   C  CH2   0  -0.406  -1.2753   0.3572  -0.0080
 HP6  C25   C  CH2   0  -0.419  -2.5557  -0.4696  -0.0141
 HP6  C26   C  CH3   0  -0.662  -3.8111   0.3924  -0.0225
 HP6  H201  H  HCH3  0   0.215   3.8421   1.0113   0.8743
 HP6  H202  H  HCH3  0   0.225   4.7051  -0.2562   0.0074
 HP6  H203  H  HCH3  0   0.215   3.8445   0.9934  -0.8868
 HP6  H211  H  HCH2  0   0.210   2.5417  -1.1599  -0.8595
 HP6  H212  H  HCH2  0   0.210   2.5381  -1.1399   0.8891
 HP6  H221  H  HCH2  0   0.205   1.2670   1.0152   0.8639
 HP6  H222  H  HCH2  0   0.205   1.2719   0.9971  -0.8863
 HP6  H231  H  HCH2  0   0.206  -0.0091  -1.1530  -0.8713
 HP6  H232  H  HCH2  0   0.206  -0.0114  -1.1415   0.8795
 HP6  H241  H  HCH2  0   0.206  -1.2764   1.0184   0.8662
 HP6  H242  H  HCH2  0   0.205  -1.2666   1.0158  -0.8840
 HP6  H251  H  HCH2  0   0.210  -2.5562  -1.1288  -0.8878
 HP6  H252  H  HCH2  0   0.210  -2.5663  -1.1268   0.8612
 HP6  H261  H  HCH3  0   0.225  -4.7179  -0.2136  -0.0205
 HP6  H262  H  HCH3  0   0.216  -3.8466   1.0425   0.8537
 HP6  H263  H  HCH3  0   0.215  -3.8422   1.0313  -0.9073

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
 HP6  C20  C21   single  1.523  0.020  1.523
 HP6  C20  H201  single  0.970  0.020  1.090
 HP6  C20  H202  single  0.970  0.020  1.090
 HP6  C20  H203  single  0.970  0.020  1.090
 HP6  C21  C22   single  1.524  0.020  1.524
 HP6  C21  H211  single  0.970  0.020  1.090
 HP6  C21  H212  single  0.970  0.020  1.090
 HP6  C22  C23   single  1.524  0.020  1.524
 HP6  C22  H221  single  0.970  0.020  1.090
 HP6  C22  H222  single  0.970  0.020  1.090
 HP6  C23  C24   single  1.524  0.020  1.524
 HP6  C23  H231  single  0.970  0.020  1.090
 HP6  C23  H232  single  0.970  0.020  1.090
 HP6  C24  C25   single  1.524  0.020  1.524
 HP6  C24  H241  single  0.970  0.020  1.090
 HP6  C24  H242  single  0.970  0.020  1.090
 HP6  C25  C26   single  1.523  0.020  1.523
 HP6  C25  H251  single  0.970  0.020  1.090
 HP6  C25  H252  single  0.970  0.020  1.090
 HP6  C26  H261  single  0.970  0.020  1.090
 HP6  C26  H262  single  0.970  0.020  1.090
 HP6  C26  H263  single  0.970  0.020  1.090

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
 HP6  H203  C20  H202  107.60  3.000
 HP6  H203  C20  H201  107.52  3.000
 HP6  H202  C20  H201  107.63  3.000
 HP6  H203  C20  C21   111.07  3.000
 HP6  H202  C20  C21   111.78  3.000
 HP6  H201  C20  C21   111.04  3.000
 HP6  H212  C21  H211  106.06  3.000
 HP6  H212  C21  C22   109.28  3.000
 HP6  H211  C21  C22   109.29  3.000
 HP6  H212  C21  C20   109.65  3.000
 HP6  H211  C21  C20   109.63  3.000
 HP6  C22   C21  C20   112.71  3.000
 HP6  H222  C22  H221  105.96  3.000
 HP6  H222  C22  C23   109.32  3.000
 HP6  H221  C22  C23   109.36  3.000
 HP6  H222  C22  C21   109.23  3.000
 HP6  H221  C22  C21   109.26  3.000
 HP6  C23   C22  C21   113.44  3.000
 HP6  H232  C23  H231  106.04  3.000
 HP6  H232  C23  C24   109.39  3.000
 HP6  H231  C23  C24   109.34  3.000
 HP6  H232  C23  C22   109.38  3.000
 HP6  H231  C23  C22   109.34  3.000
 HP6  C24   C23  C22   113.11  3.000
 HP6  H242  C24  H241  105.96  3.000
 HP6  H242  C24  C25   109.24  3.000
 HP6  H241  C24  C25   109.25  3.000
 HP6  H242  C24  C23   109.32  3.000
 HP6  H241  C24  C23   109.35  3.000
 HP6  C25   C24  C23   113.46  3.000
 HP6  H252  C25  H251  106.06  3.000
 HP6  H252  C25  C26   109.65  3.000
 HP6  H251  C25  C26   109.65  3.000
 HP6  H252  C25  C24   109.30  3.000
 HP6  H251  C25  C24   109.29  3.000
 HP6  C26   C25  C24   112.67  3.000
 HP6  H263  C26  H262  107.52  3.000
 HP6  H263  C26  H261  107.63  3.000
 HP6  H262  C26  H261  107.60  3.000
 HP6  H263  C26  C25   111.05  3.000
 HP6  H262  C26  C25   111.07  3.000
 HP6  H261  C26  C25   111.77  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
 HP6  Var_01  C23   C22  C21  C20   179.89  30.0  3
 HP6  Var_02  C24   C23  C22  C21   179.83  30.0  3
 HP6  Var_03  C25   C24  C23  C22   179.57  30.0  3
 HP6  Var_04  C26   C25  C24  C23  -179.98  30.0  3
 HP6  Var_05  H201  C20  C21  C22    59.88  30.0  3
 HP6  Var_06  H261  C26  C25  C24  -179.64  30.0  3

