# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:16:03 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: octadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC
#
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
 8K6  8K6  'octadecane               '  ligand  56  18  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8K6
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
 8K6  C1    C  CH3   0  -0.662   10.7993  -0.3443  -0.0104
 8K6  C2    C  CH2   0  -0.419    9.5343   0.5030  -0.0086
 8K6  C3    C  CH2   0  -0.406    8.2631  -0.3379  -0.0092
 8K6  C4    C  CH2   0  -0.412    6.9864   0.4936  -0.0074
 8K6  C5    C  CH2   0  -0.412    5.7193  -0.3529  -0.0071
 8K6  C6    C  CH2   0  -0.412    4.4399   0.4746  -0.0056
 8K6  C7    C  CH2   0  -0.412    3.1752  -0.3754  -0.0053
 8K6  C8    C  CH2   0  -0.412    1.8938   0.4490  -0.0023
 8K6  C9    C  CH2   0  -0.412    0.6304  -0.4029  -0.0021
 8K6  C10   C  CH2   0  -0.412   -0.6514   0.4208  -0.0015
 8K6  C11   C  CH2   0  -0.412   -1.9150  -0.4310   0.0033
 8K6  C12   C  CH2   0  -0.412   -3.1960   0.3939   0.0021
 8K6  C13   C  CH2   0  -0.412   -4.4611  -0.4555   0.0056
 8K6  C14   C  CH2   0  -0.412   -5.7403   0.3723   0.0088
 8K6  C15   C  CH2   0  -0.412   -7.0076  -0.4741   0.0104
 8K6  C16   C  CH2   0  -0.406   -8.2841   0.3576   0.0147
 8K6  C17   C  CH2   0  -0.419   -9.5555  -0.4829   0.0138
 8K6  C18   C  CH3   0  -0.662  -10.8202   0.3648   0.0175
 8K6  H11C  H  HCH3  0   0.215   10.8400  -0.9907   0.8686
 8K6  H12C  H  HCH3  0   0.215   10.8404  -0.9865  -0.8925
 8K6  H13C  H  HCH3  0   0.225   11.6992   0.2719  -0.0088
 8K6  H21C  H  HCH2  0   0.210    9.5327   1.1601   0.8668
 8K6  H22C  H  HCH2  0   0.210    9.5319   1.1625  -0.8822
 8K6  H31C  H  HCH2  0   0.205    8.2664  -0.9967  -0.8851
 8K6  H32C  H  HCH2  0   0.205    8.2667  -0.9988   0.8652
 8K6  H41C  H  HCH2  0   0.206    6.9831   1.1526   0.8683
 8K6  H42C  H  HCH2  0   0.206    6.9817   1.1538  -0.8823
 8K6  H51C  H  HCH2  0   0.206    5.7236  -1.0118  -0.8828
 8K6  H52C  H  HCH2  0   0.206    5.7251  -1.0132   0.8676
 8K6  H61C  H  HCH2  0   0.206    4.4344   1.1332   0.8704
 8K6  H62C  H  HCH2  0   0.206    4.4333   1.1348  -0.8803
 8K6  H71C  H  HCH2  0   0.206    3.1806  -1.0340  -0.8813
 8K6  H72C  H  HCH2  0   0.206    3.1830  -1.0359   0.8693
 8K6  H81C  H  HCH2  0   0.206    1.8878   1.1065   0.8746
 8K6  H82C  H  HCH2  0   0.206    1.8856   1.1104  -0.8762
 8K6  H91C  H  HCH2  0   0.206    0.6374  -1.0621  -0.8777
 8K6  H92C  H  HCH2  0   0.206    0.6380  -1.0628   0.8728
 8K6  H101  H  HCH2  0   0.206   -0.6574   1.0826   0.8720
 8K6  H102  H  HCH2  0   0.206   -0.6608   1.0777  -0.8787
 8K6  H111  H  HCH2  0   0.206   -1.9092  -1.0936  -0.8697
 8K6  H112  H  HCH2  0   0.206   -1.9068  -1.0871   0.8811
 8K6  H121  H  HCH2  0   0.206   -3.2018   1.0560   0.8755
 8K6  H122  H  HCH2  0   0.206   -3.2033   1.0512  -0.8749
 8K6  H131  H  HCH2  0   0.206   -4.4575  -1.1152  -0.8696
 8K6  H132  H  HCH2  0   0.206   -4.4531  -1.1147   0.8811
 8K6  H141  H  HCH2  0   0.206   -5.7436   1.0312   0.8846
 8K6  H142  H  HCH2  0   0.206   -5.7470   1.0325  -0.8659
 8K6  H151  H  HCH2  0   0.206   -7.0055  -1.1320  -0.8661
 8K6  H152  H  HCH2  0   0.206   -7.0014  -1.1348   0.8847
 8K6  H161  H  HCH2  0   0.205   -8.2862   1.0147   0.8920
 8K6  H162  H  HCH2  0   0.205   -8.2886   1.0204  -0.8582
 8K6  H171  H  HCH2  0   0.210   -9.5548  -1.1387  -0.8626
 8K6  H172  H  HCH2  0   0.210   -9.5530  -1.1438   0.8864
 8K6  H181  H  HCH3  0   0.215  -10.8602   1.0066   0.8999
 8K6  H182  H  HCH3  0   0.215  -10.8617   1.0115  -0.8613
 8K6  H183  H  HCH3  0   0.225  -11.7205  -0.2509   0.0164

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
 8K6  C1   C2    single  1.523  0.020  1.523
 8K6  C2   C3    single  1.524  0.020  1.524
 8K6  C3   C4    single  1.524  0.020  1.524
 8K6  C4   C5    single  1.524  0.020  1.524
 8K6  C5   C6    single  1.524  0.020  1.524
 8K6  C6   C7    single  1.524  0.020  1.524
 8K6  C7   C8    single  1.524  0.020  1.524
 8K6  C8   C9    single  1.524  0.020  1.524
 8K6  C9   C10   single  1.524  0.020  1.524
 8K6  C10  C11   single  1.524  0.020  1.524
 8K6  C11  C12   single  1.524  0.020  1.524
 8K6  C12  C13   single  1.524  0.020  1.524
 8K6  C13  C14   single  1.524  0.020  1.524
 8K6  C14  C15   single  1.524  0.020  1.524
 8K6  C15  C16   single  1.524  0.020  1.524
 8K6  C16  C17   single  1.524  0.020  1.524
 8K6  C17  C18   single  1.523  0.020  1.523
 8K6  C1   H11C  single  0.970  0.020  1.090
 8K6  C1   H12C  single  0.970  0.020  1.090
 8K6  C1   H13C  single  0.970  0.020  1.090
 8K6  C2   H21C  single  0.970  0.020  1.090
 8K6  C2   H22C  single  0.970  0.020  1.090
 8K6  C3   H31C  single  0.970  0.020  1.090
 8K6  C3   H32C  single  0.970  0.020  1.090
 8K6  C4   H41C  single  0.970  0.020  1.090
 8K6  C4   H42C  single  0.970  0.020  1.090
 8K6  C5   H51C  single  0.970  0.020  1.090
 8K6  C5   H52C  single  0.970  0.020  1.090
 8K6  C6   H61C  single  0.970  0.020  1.090
 8K6  C6   H62C  single  0.970  0.020  1.090
 8K6  C7   H71C  single  0.970  0.020  1.090
 8K6  C7   H72C  single  0.970  0.020  1.090
 8K6  C8   H81C  single  0.970  0.020  1.090
 8K6  C8   H82C  single  0.970  0.020  1.090
 8K6  C9   H91C  single  0.970  0.020  1.090
 8K6  C9   H92C  single  0.970  0.020  1.090
 8K6  C10  H101  single  0.970  0.020  1.090
 8K6  C10  H102  single  0.970  0.020  1.090
 8K6  C11  H111  single  0.970  0.020  1.090
 8K6  C11  H112  single  0.970  0.020  1.090
 8K6  C12  H121  single  0.970  0.020  1.090
 8K6  C12  H122  single  0.970  0.020  1.090
 8K6  C13  H131  single  0.970  0.020  1.090
 8K6  C13  H132  single  0.970  0.020  1.090
 8K6  C14  H141  single  0.970  0.020  1.090
 8K6  C14  H142  single  0.970  0.020  1.090
 8K6  C15  H151  single  0.970  0.020  1.090
 8K6  C15  H152  single  0.970  0.020  1.090
 8K6  C16  H161  single  0.970  0.020  1.090
 8K6  C16  H162  single  0.970  0.020  1.090
 8K6  C17  H171  single  0.970  0.020  1.090
 8K6  C17  H172  single  0.970  0.020  1.090
 8K6  C18  H181  single  0.970  0.020  1.090
 8K6  C18  H182  single  0.970  0.020  1.090
 8K6  C18  H183  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
 8K6  H13C  C1   H12C  107.61  3.000
 8K6  H13C  C1   H11C  107.61  3.000
 8K6  H12C  C1   H11C  107.51  3.000
 8K6  H13C  C1   C2    111.78  3.000
 8K6  H12C  C1   C2    111.07  3.000
 8K6  H11C  C1   C2    111.07  3.000
 8K6  H22C  C2   H21C  106.06  3.000
 8K6  H22C  C2   C3    109.29  3.000
 8K6  H21C  C2   C3    109.28  3.000
 8K6  H22C  C2   C1    109.64  3.000
 8K6  H21C  C2   C1    109.65  3.000
 8K6  C3    C2   C1    112.70  3.000
 8K6  H32C  C3   H31C  105.97  3.000
 8K6  H32C  C3   C4    109.33  3.000
 8K6  H31C  C3   C4    109.36  3.000
 8K6  H32C  C3   C2    109.25  3.000
 8K6  H31C  C3   C2    109.23  3.000
 8K6  C4    C3   C2    113.44  3.000
 8K6  H42C  C4   H41C  106.00  3.000
 8K6  H42C  C4   C5    109.34  3.000
 8K6  H41C  C4   C5    109.35  3.000
 8K6  H42C  C4   C3    109.35  3.000
 8K6  H41C  C4   C3    109.36  3.000
 8K6  C5    C4   C3    113.18  3.000
 8K6  H52C  C5   H51C  105.99  3.000
 8K6  H52C  C5   C6    109.32  3.000
 8K6  H51C  C5   C6    109.31  3.000
 8K6  H52C  C5   C4    109.30  3.000
 8K6  H51C  C5   C4    109.30  3.000
 8K6  C6    C5   C4    113.36  3.000
 8K6  H62C  C6   H61C  106.02  3.000
 8K6  H62C  C6   C7    109.34  3.000
 8K6  H61C  C6   C7    109.33  3.000
 8K6  H62C  C6   C5    109.35  3.000
 8K6  H61C  C6   C5    109.35  3.000
 8K6  C7    C6   C5    113.20  3.000
 8K6  H72C  C7   H71C  106.00  3.000
 8K6  H72C  C7   C8    109.30  3.000
 8K6  H71C  C7   C8    109.32  3.000
 8K6  H72C  C7   C6    109.29  3.000
 8K6  H71C  C7   C6    109.33  3.000
 8K6  C8    C7   C6    113.34  3.000
 8K6  H82C  C8   H81C  106.01  3.000
 8K6  H82C  C8   C9    109.35  3.000
 8K6  H81C  C8   C9    109.31  3.000
 8K6  H82C  C8   C7    109.35  3.000
 8K6  H81C  C8   C7    109.32  3.000
 8K6  C9    C8   C7    113.25  3.000
 8K6  H92C  C9   H91C  106.00  3.000
 8K6  H92C  C9   C10   109.33  3.000
 8K6  H91C  C9   C10   109.32  3.000
 8K6  H92C  C9   C8    109.33  3.000
 8K6  H91C  C9   C8    109.32  3.000
 8K6  C10   C9   C8    113.28  3.000
 8K6  H102  C10  H101  106.01  3.000
 8K6  H102  C10  C11   109.30  3.000
 8K6  H101  C10  C11   109.30  3.000
 8K6  H102  C10  C9    109.32  3.000
 8K6  H101  C10  C9    109.35  3.000
 8K6  C11   C10  C9    113.29  3.000
 8K6  H112  C11  H111  106.03  3.000
 8K6  H112  C11  C12   109.33  3.000
 8K6  H111  C11  C12   109.34  3.000
 8K6  H112  C11  C10   109.33  3.000
 8K6  H111  C11  C10   109.33  3.000
 8K6  C12   C11  C10   113.23  3.000
 8K6  H122  C12  H121  105.98  3.000
 8K6  H122  C12  C13   109.31  3.000
 8K6  H121  C12  C13   109.31  3.000
 8K6  H122  C12  C11   109.32  3.000
 8K6  H121  C12  C11   109.32  3.000
 8K6  C13   C12  C11   113.34  3.000
 8K6  H132  C13  H131  106.01  3.000
 8K6  H132  C13  C14   109.34  3.000
 8K6  H131  C13  C14   109.36  3.000
 8K6  H132  C13  C12   109.33  3.000
 8K6  H131  C13  C12   109.33  3.000
 8K6  C14   C13  C12   113.21  3.000
 8K6  H142  C14  H141  106.00  3.000
 8K6  H142  C14  C15   109.29  3.000
 8K6  H141  C14  C15   109.30  3.000
 8K6  H142  C14  C13   109.31  3.000
 8K6  H141  C14  C13   109.32  3.000
 8K6  C15   C14  C13   113.36  3.000
 8K6  H152  C15  H151  106.03  3.000
 8K6  H152  C15  C16   109.36  3.000
 8K6  H151  C15  C16   109.36  3.000
 8K6  H152  C15  C14   109.33  3.000
 8K6  H151  C15  C14   109.33  3.000
 8K6  C16   C15  C14   113.18  3.000
 8K6  H162  C16  H161  105.95  3.000
 8K6  H162  C16  C17   109.24  3.000
 8K6  H161  C16  C17   109.24  3.000
 8K6  H162  C16  C15   109.35  3.000
 8K6  H161  C16  C15   109.34  3.000
 8K6  C17   C16  C15   113.45  3.000
 8K6  H172  C17  H171  106.05  3.000
 8K6  H172  C17  C18   109.64  3.000
 8K6  H171  C17  C18   109.64  3.000
 8K6  H172  C17  C16   109.30  3.000
 8K6  H171  C17  C16   109.29  3.000
 8K6  C18   C17  C16   112.70  3.000
 8K6  H183  C18  H182  107.59  3.000
 8K6  H183  C18  H181  107.60  3.000
 8K6  H182  C18  H181  107.51  3.000
 8K6  H183  C18  C17   111.80  3.000
 8K6  H182  C18  C17   111.06  3.000
 8K6  H181  C18  C17   111.08  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
 8K6  Var_01  C4    C3   C2   C1   -180.00  30.0  3
 8K6  Var_02  C5    C4   C3   C2   -179.96  30.0  3
 8K6  Var_03  C6    C5   C4   C3   -179.99  30.0  3
 8K6  Var_04  C7    C6   C5   C4    180.00  30.0  3
 8K6  Var_05  C8    C7   C6   C5    179.94  30.0  3
 8K6  Var_06  C9    C8   C7   C6    180.00  30.0  3
 8K6  Var_07  C10   C9   C8   C7   -179.91  30.0  3
 8K6  Var_08  C11   C10  C9   C8   -179.81  30.0  3
 8K6  Var_09  C12   C11  C10  C9   -179.92  30.0  3
 8K6  Var_10  C13   C12  C11  C10   179.94  30.0  3
 8K6  Var_11  C14   C13  C12  C11   179.81  30.0  3
 8K6  Var_12  C15   C14  C13  C12   179.92  30.0  3
 8K6  Var_13  C16   C15  C14  C13   179.96  30.0  3
 8K6  Var_14  C17   C16  C15  C14   179.90  30.0  3
 8K6  Var_15  C18   C17  C16  C15  -179.97  30.0  3
 8K6  Var_16  H11C  C1   C2   C3    -59.73  30.0  3
 8K6  Var_17  H181  C18  C17  C16   -59.81  30.0  3

