# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 04:35:27 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: heptadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC
#
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
 PJ8  PJ8  'heptadecane              '  ligand  53  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PJ8
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
 PJ8  C1   C  CH3   0  -0.659  19.6541  48.7424  25.1226
 PJ8  C2   C  CH2   0  -0.415  20.9668  49.1716  24.4824
 PJ8  C3   C  CH2   0  -0.409  21.5049  50.4789  25.0496
 PJ8  C4   C  CH2   0  -0.427  22.7846  50.9442  24.3640
 PJ8  C5   C  CH2   0  -0.433  23.4288  52.1692  25.0073
 PJ8  C6   C  CH2   0  -0.437  22.5309  53.4040  25.0842
 PJ8  C7   C  CH2   0  -0.427  21.9511  53.8682  23.7507
 PJ8  C8   C  CH2   0  -0.413  22.9983  54.2600  22.7144
 PJ8  C9   C  CH2   0  -0.405  22.3878  54.8248  21.4377
 PJ8  C10  C  CH2   0  -0.415  23.4288  55.2173  20.3969
 PJ8  C11  C  CH2   0  -0.420  22.8179  55.8109  19.1326
 PJ8  C12  C  CH2   0  -0.420  23.8436  56.2578  18.0935
 PJ8  C13  C  CH2   0  -0.415  24.6254  55.1161  17.4553
 PJ8  C14  C  CH2   0  -0.407  25.6210  55.5860  16.4015
 PJ8  C15  C  CH2   0  -0.404  26.3895  54.4417  15.7547
 PJ8  C16  C  CH2   0  -0.417  27.4034  54.9013  14.7141
 PJ8  C17  C  CH3   0  -0.660  28.1521  53.7429  14.0702
 PJ8  H1   H  HCH3  0   0.224  19.2925  47.8018  24.7056
 PJ8  H2   H  HCH3  0   0.214  19.7664  48.6047  26.1997
 PJ8  H3   H  HCH3  0   0.214  18.8766  49.4927  24.9675
 PJ8  H4   H  HCH2  0   0.209  21.7156  48.3847  24.6157
 PJ8  H5   H  HCH2  0   0.208  20.8284  49.2770  23.4017
 PJ8  H6   H  HCH2  0   0.211  20.7324  51.2497  24.9589
 PJ8  H7   H  HCH2  0   0.204  21.6878  50.3599  26.1238
 PJ8  H8   H  HCH2  0   0.216  23.5113  50.1254  24.3713
 PJ8  H9   H  HCH2  0   0.210  22.5744  51.1431  23.3077
 PJ8  H10  H  HCH2  0   0.216  23.7473  51.9098  26.0220
 PJ8  H11  H  HCH2  0   0.218  24.3452  52.4155  24.4633
 PJ8  H12  H  HCH2  0   0.216  23.1055  54.2254  25.5246
 PJ8  H13  H  HCH2  0   0.219  21.7092  53.2126  25.7804
 PJ8  H14  H  HCH2  0   0.215  21.2998  54.7283  23.9373
 PJ8  H15  H  HCH2  0   0.210  21.3019  53.0922  23.3316
 PJ8  H16  H  HCH2  0   0.211  23.6189  53.3945  22.4605
 PJ8  H17  H  HCH2  0   0.204  23.6778  55.0009  23.1510
 PJ8  H18  H  HCH2  0   0.204  21.7738  55.6977  21.6860
 PJ8  H19  H  HCH2  0   0.205  21.7027  54.0877  21.0041
 PJ8  H20  H  HCH2  0   0.211  24.0303  54.3375  20.1484
 PJ8  H21  H  HCH2  0   0.203  24.1222  55.9438  20.8357
 PJ8  H22  H  HCH2  0   0.214  22.1992  56.6694  19.4130
 PJ8  H23  H  HCH2  0   0.204  22.1351  55.0832  18.6795
 PJ8  H24  H  HCH2  0   0.204  24.5412  56.9643  18.5571
 PJ8  H25  H  HCH2  0   0.214  23.3306  56.8159  17.3039
 PJ8  H26  H  HCH2  0   0.204  23.9220  54.4102  16.9993
 PJ8  H27  H  HCH2  0   0.211  25.1653  54.5519  18.2219
 PJ8  H28  H  HCH2  0   0.205  26.3280  56.2869  16.8592
 PJ8  H29  H  HCH2  0   0.204  25.0918  56.1521  15.6271
 PJ8  H30  H  HCH2  0   0.204  25.6819  53.7483  15.2865
 PJ8  H31  H  HCH2  0   0.204  26.9065  53.8663  16.5307
 PJ8  H32  H  HCH2  0   0.209  28.1174  55.5855  15.1828
 PJ8  H33  H  HCH2  0   0.209  26.8906  55.4816  13.9409
 PJ8  H34  H  HCH3  0   0.224  28.8748  54.0913  13.3316
 PJ8  H35  H  HCH3  0   0.215  28.6969  53.1617  14.8165
 PJ8  H36  H  HCH3  0   0.215  27.4645  53.0628  13.5639

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
 PJ8  C16  C17  single  1.522  0.020  1.522
 PJ8  C16  C15  single  1.524  0.020  1.524
 PJ8  C14  C15  single  1.523  0.020  1.523
 PJ8  C14  C13  single  1.524  0.020  1.524
 PJ8  C13  C12  single  1.524  0.020  1.524
 PJ8  C12  C11  single  1.527  0.020  1.527
 PJ8  C11  C10  single  1.524  0.020  1.524
 PJ8  C10  C9   single  1.523  0.020  1.523
 PJ8  C9   C8   single  1.524  0.020  1.524
 PJ8  C1   C2   single  1.522  0.020  1.522
 PJ8  C8   C7   single  1.525  0.020  1.525
 PJ8  C2   C3   single  1.523  0.020  1.523
 PJ8  C7   C6   single  1.526  0.020  1.526
 PJ8  C3   C4   single  1.525  0.020  1.525
 PJ8  C4   C5   single  1.526  0.020  1.526
 PJ8  C6   C5   single  1.529  0.020  1.529
 PJ8  C1   H1   single  0.970  0.020  1.090
 PJ8  C1   H2   single  0.970  0.020  1.090
 PJ8  C1   H3   single  0.970  0.020  1.090
 PJ8  C2   H4   single  0.970  0.020  1.090
 PJ8  C2   H5   single  0.970  0.020  1.090
 PJ8  C3   H6   single  0.970  0.020  1.090
 PJ8  C3   H7   single  0.970  0.020  1.090
 PJ8  C4   H8   single  0.970  0.020  1.090
 PJ8  C4   H9   single  0.970  0.020  1.090
 PJ8  C5   H10  single  0.970  0.020  1.090
 PJ8  C5   H11  single  0.970  0.020  1.090
 PJ8  C6   H12  single  0.970  0.020  1.090
 PJ8  C6   H13  single  0.970  0.020  1.090
 PJ8  C7   H14  single  0.970  0.020  1.090
 PJ8  C7   H15  single  0.970  0.020  1.090
 PJ8  C8   H16  single  0.970  0.020  1.090
 PJ8  C8   H17  single  0.970  0.020  1.090
 PJ8  C9   H18  single  0.970  0.020  1.090
 PJ8  C9   H19  single  0.970  0.020  1.090
 PJ8  C10  H20  single  0.970  0.020  1.090
 PJ8  C10  H21  single  0.970  0.020  1.090
 PJ8  C11  H22  single  0.970  0.020  1.090
 PJ8  C11  H23  single  0.970  0.020  1.090
 PJ8  C12  H24  single  0.970  0.020  1.090
 PJ8  C12  H25  single  0.970  0.020  1.090
 PJ8  C13  H26  single  0.970  0.020  1.090
 PJ8  C13  H27  single  0.970  0.020  1.090
 PJ8  C14  H28  single  0.970  0.020  1.090
 PJ8  C14  H29  single  0.970  0.020  1.090
 PJ8  C15  H30  single  0.970  0.020  1.090
 PJ8  C15  H31  single  0.970  0.020  1.090
 PJ8  C16  H32  single  0.970  0.020  1.090
 PJ8  C16  H33  single  0.970  0.020  1.090
 PJ8  C17  H34  single  0.970  0.020  1.090
 PJ8  C17  H35  single  0.970  0.020  1.090
 PJ8  C17  H36  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
 PJ8  H3   C1   H2   107.47  3.000
 PJ8  H3   C1   H1   107.60  3.000
 PJ8  H2   C1   H1   107.62  3.000
 PJ8  H3   C1   C2   111.14  3.000
 PJ8  H2   C1   C2   111.21  3.000
 PJ8  H1   C1   C2   111.61  3.000
 PJ8  H5   C2   H4   106.02  3.000
 PJ8  H5   C2   C3   109.25  3.000
 PJ8  H4   C2   C3   109.27  3.000
 PJ8  H5   C2   C1   109.47  3.000
 PJ8  H4   C2   C1   109.63  3.000
 PJ8  C3   C2   C1   112.95  3.000
 PJ8  H7   C3   H6   105.98  3.000
 PJ8  H7   C3   C4   109.50  3.000
 PJ8  H6   C3   C4   109.88  3.000
 PJ8  H7   C3   C2   109.31  3.000
 PJ8  H6   C3   C2   108.91  3.000
 PJ8  C4   C3   C2   113.02  3.000
 PJ8  H9   C4   H8   105.65  3.000
 PJ8  H9   C4   C5   109.98  3.000
 PJ8  H8   C4   C5   108.50  3.000
 PJ8  H9   C4   C3   109.15  3.000
 PJ8  H8   C4   C3   109.02  3.000
 PJ8  C5   C4   C3   114.18  3.000
 PJ8  H11  C5   H10  105.70  3.000
 PJ8  H11  C5   C6   109.59  3.000
 PJ8  H10  C5   C6   108.41  3.000
 PJ8  H11  C5   C4   108.94  3.000
 PJ8  H10  C5   C4   108.86  3.000
 PJ8  C6   C5   C4   114.94  3.000
 PJ8  H13  C6   H12  105.63  3.000
 PJ8  H13  C6   C7   108.90  3.000
 PJ8  H12  C6   C7   108.82  3.000
 PJ8  H13  C6   C5   109.38  3.000
 PJ8  H12  C6   C5   108.54  3.000
 PJ8  C7   C6   C5   115.14  3.000
 PJ8  H15  C7   H14  105.62  3.000
 PJ8  H15  C7   C8   109.22  3.000
 PJ8  H14  C7   C8   108.81  3.000
 PJ8  H15  C7   C6   110.12  3.000
 PJ8  H14  C7   C6   108.42  3.000
 PJ8  C8   C7   C6   114.27  3.000
 PJ8  H17  C8   H16  105.99  3.000
 PJ8  H17  C8   C9   109.36  3.000
 PJ8  H16  C8   C9   109.02  3.000
 PJ8  H17  C8   C7   109.19  3.000
 PJ8  H16  C8   C7   110.11  3.000
 PJ8  C9   C8   C7   112.93  3.000
 PJ8  H19  C9   H18  105.98  3.000
 PJ8  H19  C9   C10  109.28  3.000
 PJ8  H18  C9   C10  109.42  3.000
 PJ8  H19  C9   C8   109.43  3.000
 PJ8  H18  C9   C8   109.26  3.000
 PJ8  C10  C9   C8   113.21  3.000
 PJ8  H21  C10  H20  106.02  3.000
 PJ8  H21  C10  C11  109.12  3.000
 PJ8  H20  C10  C11  110.18  3.000
 PJ8  H21  C10  C9   109.24  3.000
 PJ8  H20  C10  C9   108.88  3.000
 PJ8  C11  C10  C9   113.15  3.000
 PJ8  H23  C11  H22  105.94  3.000
 PJ8  H23  C11  C12  109.36  3.000
 PJ8  H22  C11  C12  108.93  3.000
 PJ8  H23  C11  C10  109.51  3.000
 PJ8  H22  C11  C10  108.63  3.000
 PJ8  C12  C11  C10  114.15  3.000
 PJ8  H25  C12  H24  105.95  3.000
 PJ8  H25  C12  C13  108.68  3.000
 PJ8  H24  C12  C13  109.49  3.000
 PJ8  H25  C12  C11  108.98  3.000
 PJ8  H24  C12  C11  109.18  3.000
 PJ8  C13  C12  C11  114.23  3.000
 PJ8  H27  C13  H26  106.02  3.000
 PJ8  H27  C13  C14  108.72  3.000
 PJ8  H26  C13  C14  109.28  3.000
 PJ8  H27  C13  C12  110.24  3.000
 PJ8  H26  C13  C12  109.13  3.000
 PJ8  C14  C13  C12  113.19  3.000
 PJ8  H29  C14  H28  106.05  3.000
 PJ8  H29  C14  C15  109.38  3.000
 PJ8  H28  C14  C15  109.42  3.000
 PJ8  H29  C14  C13  109.42  3.000
 PJ8  H28  C14  C13  109.26  3.000
 PJ8  C15  C14  C13  113.06  3.000
 PJ8  H31  C15  H30  105.97  3.000
 PJ8  H31  C15  C16  109.15  3.000
 PJ8  H30  C15  C16  109.19  3.000
 PJ8  H31  C15  C14  109.38  3.000
 PJ8  H30  C15  C14  109.34  3.000
 PJ8  C16  C15  C14  113.53  3.000
 PJ8  H33  C16  H32  106.07  3.000
 PJ8  H33  C16  C17  109.58  3.000
 PJ8  H32  C16  C17  109.63  3.000
 PJ8  H33  C16  C15  109.31  3.000
 PJ8  H32  C16  C15  109.28  3.000
 PJ8  C17  C16  C15  112.74  3.000
 PJ8  H36  C17  H35  107.45  3.000
 PJ8  H36  C17  H34  107.60  3.000
 PJ8  H35  C17  H34  107.60  3.000
 PJ8  H36  C17  C16  111.13  3.000
 PJ8  H35  C17  C16  111.19  3.000
 PJ8  H34  C17  C16  111.67  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
 PJ8  Var_01  C4   C3   C2   C1   -177.28  30.0  3
 PJ8  Var_02  C5   C4   C3   C2   -173.80  30.0  3
 PJ8  Var_03  C6   C5   C4   C3    -57.71  30.0  3
 PJ8  Var_04  C7   C6   C5   C4    -55.62  30.0  2
 PJ8  Var_05  C8   C7   C6   C5    -60.63  30.0  1
 PJ8  Var_06  C9   C8   C7   C6   -175.32  30.0  2
 PJ8  Var_07  C10  C9   C8   C7   -179.94  30.0  2
 PJ8  Var_08  C11  C10  C9   C8   -178.72  30.0  2
 PJ8  Var_09  C12  C11  C10  C9    177.96  30.0  1
 PJ8  Var_10  C13  C12  C11  C10    67.55  30.0  2
 PJ8  Var_11  C14  C13  C12  C11   178.78  30.0  1
 PJ8  Var_12  C15  C14  C13  C12  -179.36  30.0  2
 PJ8  Var_13  C16  C15  C14  C13  -179.12  30.0  3
 PJ8  Var_14  C17  C16  C15  C14  -179.48  30.0  1
 PJ8  Var_15  H1   C1   C2   C3   -179.62  30.0  3
 PJ8  Var_16  H34  C17  C16  C15  -179.80  30.0  3

