# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:23:32 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: octadecanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC=O
#
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
 OCD  OCD  'octadecanal              '  ligand  55  19  .  2021-08-17  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OCD
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
 OCD  C1   C  C1    0   0.188   10.1726  -0.2510   0.2178
 OCD  O1   O  O     0  -0.383   11.1029  -0.2499  -0.5509
 OCD  C2   C  CH2   0  -0.546    8.9295   0.5672   0.0774
 OCD  C3   C  CH2   0  -0.437    7.6767  -0.3116   0.1171
 OCD  C4   C  CH2   0  -0.411    6.3951   0.5104   0.0696
 OCD  C5   C  CH2   0  -0.414    5.1378  -0.3497   0.0916
 OCD  C6   C  CH2   0  -0.413    3.8539   0.4697   0.0493
 OCD  C7   C  CH2   0  -0.412    2.5933  -0.3861   0.0670
 OCD  C8   C  CH2   0  -0.412    1.3102   0.4345   0.0280
 OCD  C9   C  CH2   0  -0.412    0.0477  -0.4187   0.0413
 OCD  C10  C  CH2   0  -0.412   -1.2340   0.4044   0.0056
 OCD  C11  C  CH2   0  -0.412   -2.4982  -0.4463   0.0170
 OCD  C12  C  CH2   0  -0.412   -3.7782   0.3795  -0.0167
 OCD  C13  C  CH2   0  -0.412   -5.0444  -0.4681  -0.0069
 OCD  C14  C  CH2   0  -0.411   -6.3221   0.3615  -0.0368
 OCD  C15  C  CH2   0  -0.412   -7.5908  -0.4825  -0.0283
 OCD  C16  C  CH2   0  -0.406   -8.8657   0.3511  -0.0601
 OCD  C17  C  CH2   0  -0.419  -10.1386  -0.4871  -0.0486
 OCD  C18  C  CH3   0  -0.662  -11.4019   0.3622  -0.0829
 OCD  H1   H  H     0   0.181   10.1883  -0.8961   1.1163
 OCD  H2   H  HCH2  0   0.260    8.9017   1.2597   0.9270
 OCD  H3   H  HCH2  0   0.248    8.9688   1.1609  -0.8378
 OCD  H4   H  HCH2  0   0.232    7.6949  -1.0109  -0.7241
 OCD  H5   H  HCH2  0   0.227    7.6853  -0.9213   1.0264
 OCD  H6   H  HCH2  0   0.215    6.3787   1.2036   0.9176
 OCD  H7   H  HCH2  0   0.215    6.3953   1.1319  -0.8325
 OCD  H8   H  HCH2  0   0.210    5.1561  -1.0407  -0.7584
 OCD  H9   H  HCH2  0   0.210    5.1407  -0.9750   0.9915
 OCD  H10  H  HCH2  0   0.208    3.8356   1.1597   0.9004
 OCD  H11  H  HCH2  0   0.208    3.8536   1.0974  -0.8491
 OCD  H12  H  HCH2  0   0.207    2.6103  -1.0745  -0.7856
 OCD  H13  H  HCH2  0   0.207    2.5946  -1.0158   0.9640
 OCD  H14  H  HCH2  0   0.206    1.2925   1.1209   0.8822
 OCD  H15  H  HCH2  0   0.206    1.3109   1.0667  -0.8673
 OCD  H16  H  HCH2  0   0.206    0.0638  -1.1035  -0.8142
 OCD  H17  H  HCH2  0   0.206    0.0473  -1.0526   0.9355
 OCD  H18  H  HCH2  0   0.206   -1.2498   1.0880   0.8620
 OCD  H19  H  HCH2  0   0.206   -1.2324   1.0396  -0.8876
 OCD  H20  H  HCH2  0   0.206   -2.4835  -1.1294  -0.8398
 OCD  H21  H  HCH2  0   0.206   -2.4998  -1.0817   0.9101
 OCD  H22  H  HCH2  0   0.206   -3.7921   1.0613   0.8413
 OCD  H23  H  HCH2  0   0.206   -3.7753   1.0168  -0.9084
 OCD  H24  H  HCH2  0   0.206   -5.0324  -1.1479  -0.8664
 OCD  H25  H  HCH2  0   0.206   -5.0470  -1.1068   0.8837
 OCD  H26  H  HCH2  0   0.206   -6.3333   1.0410   0.8229
 OCD  H27  H  HCH2  0   0.206   -6.3184   1.0010  -0.9270
 OCD  H28  H  HCH2  0   0.206   -7.5798  -1.1623  -0.8879
 OCD  H29  H  HCH2  0   0.206   -7.5963  -1.1213   0.8623
 OCD  H30  H  HCH2  0   0.205   -8.8751   1.0336   0.7974
 OCD  H31  H  HCH2  0   0.205   -8.8609   0.9878  -0.9519
 OCD  H32  H  HCH2  0   0.210  -10.1304  -1.1687  -0.9049
 OCD  H33  H  HCH2  0   0.210  -10.1457  -1.1216   0.8434
 OCD  H34  H  HCH3  0   0.225  -12.3030  -0.2524  -0.0760
 OCD  H35  H  HCH3  0   0.215  -11.4505   1.0294   0.7800
 OCD  H36  H  HCH3  0   0.215  -11.4327   0.9832  -0.9804

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
 OCD  O1   C1   double  1.207  0.020  1.207
 OCD  C1   C2   single  1.495  0.020  1.495
 OCD  C2   C3   single  1.531  0.020  1.531
 OCD  C3   C4   single  1.523  0.020  1.523
 OCD  C4   C5   single  1.523  0.020  1.523
 OCD  C5   C6   single  1.524  0.020  1.524
 OCD  C6   C7   single  1.524  0.020  1.524
 OCD  C14  C13  single  1.524  0.020  1.524
 OCD  C14  C15  single  1.524  0.020  1.524
 OCD  C7   C8   single  1.524  0.020  1.524
 OCD  C8   C9   single  1.524  0.020  1.524
 OCD  C16  C15  single  1.524  0.020  1.524
 OCD  C16  C17  single  1.524  0.020  1.524
 OCD  C13  C12  single  1.524  0.020  1.524
 OCD  C12  C11  single  1.524  0.020  1.524
 OCD  C18  C17  single  1.523  0.020  1.523
 OCD  C9   C10  single  1.524  0.020  1.524
 OCD  C11  C10  single  1.524  0.020  1.524
 OCD  C1   H1   single  0.930  0.020  1.080
 OCD  C2   H2   single  0.970  0.020  1.090
 OCD  C2   H3   single  0.970  0.020  1.090
 OCD  C3   H4   single  0.970  0.020  1.090
 OCD  C3   H5   single  0.970  0.020  1.090
 OCD  C4   H6   single  0.970  0.020  1.090
 OCD  C4   H7   single  0.970  0.020  1.090
 OCD  C5   H8   single  0.970  0.020  1.090
 OCD  C5   H9   single  0.970  0.020  1.090
 OCD  C6   H10  single  0.970  0.020  1.090
 OCD  C6   H11  single  0.970  0.020  1.090
 OCD  C7   H12  single  0.970  0.020  1.090
 OCD  C7   H13  single  0.970  0.020  1.090
 OCD  C8   H14  single  0.970  0.020  1.090
 OCD  C8   H15  single  0.970  0.020  1.090
 OCD  C9   H16  single  0.970  0.020  1.090
 OCD  C9   H17  single  0.970  0.020  1.090
 OCD  C10  H18  single  0.970  0.020  1.090
 OCD  C10  H19  single  0.970  0.020  1.090
 OCD  C11  H20  single  0.970  0.020  1.090
 OCD  C11  H21  single  0.970  0.020  1.090
 OCD  C12  H22  single  0.970  0.020  1.090
 OCD  C12  H23  single  0.970  0.020  1.090
 OCD  C13  H24  single  0.970  0.020  1.090
 OCD  C13  H25  single  0.970  0.020  1.090
 OCD  C14  H26  single  0.970  0.020  1.090
 OCD  C14  H27  single  0.970  0.020  1.090
 OCD  C15  H28  single  0.970  0.020  1.090
 OCD  C15  H29  single  0.970  0.020  1.090
 OCD  C16  H30  single  0.970  0.020  1.090
 OCD  C16  H31  single  0.970  0.020  1.090
 OCD  C17  H32  single  0.970  0.020  1.090
 OCD  C17  H33  single  0.970  0.020  1.090
 OCD  C18  H34  single  0.970  0.020  1.090
 OCD  C18  H35  single  0.970  0.020  1.090
 OCD  C18  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
 OCD  H1   C1   C2   114.04  3.000
 OCD  H1   C1   O1   120.46  3.000
 OCD  C2   C1   O1   125.51  3.000
 OCD  H3   C2   H2   107.88  3.000
 OCD  H3   C2   C3   111.31  3.000
 OCD  H2   C2   C3   108.76  3.000
 OCD  H3   C2   C1   110.28  3.000
 OCD  H2   C2   C1   107.10  3.000
 OCD  C3   C2   C1   111.34  3.000
 OCD  H5   C3   H4   106.41  3.000
 OCD  H5   C3   C4   109.46  3.000
 OCD  H4   C3   C4   109.57  3.000
 OCD  H5   C3   C2   109.56  3.000
 OCD  H4   C3   C2   109.47  3.000
 OCD  C4   C3   C2   112.20  3.000
 OCD  H7   C4   H6   106.17  3.000
 OCD  H7   C4   C5   109.41  3.000
 OCD  H6   C4   C5   109.49  3.000
 OCD  H7   C4   C3   109.38  3.000
 OCD  H6   C4   C3   109.27  3.000
 OCD  C5   C4   C3   112.91  3.000
 OCD  H9   C5   H8   106.08  3.000
 OCD  H9   C5   C6   109.39  3.000
 OCD  H8   C5   C6   109.37  3.000
 OCD  H9   C5   C4   109.38  3.000
 OCD  H8   C5   C4   109.33  3.000
 OCD  C6   C5   C4   113.04  3.000
 OCD  H11  C6   H10  106.02  3.000
 OCD  H11  C6   C7   109.32  3.000
 OCD  H10  C6   C7   109.32  3.000
 OCD  H11  C6   C5   109.33  3.000
 OCD  H10  C6   C5   109.34  3.000
 OCD  C7   C6   C5   113.25  3.000
 OCD  H13  C7   H12  106.01  3.000
 OCD  H13  C7   C8   109.35  3.000
 OCD  H12  C7   C8   109.36  3.000
 OCD  H13  C7   C6   109.34  3.000
 OCD  H12  C7   C6   109.32  3.000
 OCD  C8   C7   C6   113.20  3.000
 OCD  H15  C8   H14  105.99  3.000
 OCD  H15  C8   C9   109.31  3.000
 OCD  H14  C8   C9   109.30  3.000
 OCD  H15  C8   C7   109.33  3.000
 OCD  H14  C8   C7   109.33  3.000
 OCD  C9   C8   C7   113.33  3.000
 OCD  H17  C9   H16  105.99  3.000
 OCD  H17  C9   C10  109.34  3.000
 OCD  H16  C9   C10  109.37  3.000
 OCD  H17  C9   C8   109.34  3.000
 OCD  H16  C9   C8   109.33  3.000
 OCD  C10  C9   C8   113.22  3.000
 OCD  H19  C10  H18  105.99  3.000
 OCD  H19  C10  C11  109.32  3.000
 OCD  H18  C10  C11  109.29  3.000
 OCD  H19  C10  C9   109.33  3.000
 OCD  H18  C10  C9   109.32  3.000
 OCD  C11  C10  C9   113.33  3.000
 OCD  H21  C11  H20  106.00  3.000
 OCD  H21  C11  C12  109.33  3.000
 OCD  H20  C11  C12  109.38  3.000
 OCD  H21  C11  C10  109.33  3.000
 OCD  H20  C11  C10  109.33  3.000
 OCD  C12  C11  C10  113.22  3.000
 OCD  H23  C12  H22  105.98  3.000
 OCD  H23  C12  C13  109.32  3.000
 OCD  H22  C12  C13  109.30  3.000
 OCD  H23  C12  C11  109.33  3.000
 OCD  H22  C12  C11  109.30  3.000
 OCD  C13  C12  C11  113.36  3.000
 OCD  H25  C13  H24  106.01  3.000
 OCD  H25  C13  C14  109.35  3.000
 OCD  H24  C13  C14  109.36  3.000
 OCD  H25  C13  C12  109.35  3.000
 OCD  H24  C13  C12  109.32  3.000
 OCD  C14  C13  C12  113.19  3.000
 OCD  H27  C14  H26  105.99  3.000
 OCD  H27  C14  C15  109.30  3.000
 OCD  H26  C14  C15  109.30  3.000
 OCD  H27  C14  C13  109.32  3.000
 OCD  H26  C14  C13  109.31  3.000
 OCD  C15  C14  C13  113.36  3.000
 OCD  H29  C15  H28  106.01  3.000
 OCD  H29  C15  C16  109.37  3.000
 OCD  H28  C15  C16  109.36  3.000
 OCD  H29  C15  C14  109.36  3.000
 OCD  H28  C15  C14  109.31  3.000
 OCD  C16  C15  C14  113.18  3.000
 OCD  H31  C16  H30  105.96  3.000
 OCD  H31  C16  C17  109.23  3.000
 OCD  H30  C16  C17  109.23  3.000
 OCD  H31  C16  C15  109.34  3.000
 OCD  H30  C16  C15  109.36  3.000
 OCD  C17  C16  C15  113.44  3.000
 OCD  H33  C17  H32  106.06  3.000
 OCD  H33  C17  C18  109.65  3.000
 OCD  H32  C17  C18  109.63  3.000
 OCD  H33  C17  C16  109.29  3.000
 OCD  H32  C17  C16  109.29  3.000
 OCD  C18  C17  C16  112.71  3.000
 OCD  H36  C18  H35  107.51  3.000
 OCD  H36  C18  H34  107.60  3.000
 OCD  H35  C18  H34  107.61  3.000
 OCD  H36  C18  C17  111.05  3.000
 OCD  H35  C18  C17  111.10  3.000
 OCD  H34  C18  C17  111.78  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
 OCD  Var_01  C4   C3   C2   C1    176.17  30.0  3
 OCD  Var_02  C3   C2   C1   O1    125.15  30.0  3
 OCD  Var_03  C5   C4   C3   C2    179.32  30.0  3
 OCD  Var_04  C6   C5   C4   C3    179.79  30.0  3
 OCD  Var_05  C7   C6   C5   C4    179.83  30.0  3
 OCD  Var_06  C8   C7   C6   C5    179.86  30.0  3
 OCD  Var_07  C9   C8   C7   C6    179.82  30.0  3
 OCD  Var_08  C10  C9   C8   C7    179.87  30.0  3
 OCD  Var_09  C11  C10  C9   C8    179.93  30.0  3
 OCD  Var_10  C12  C11  C10  C9    179.92  30.0  1
 OCD  Var_11  C13  C12  C11  C10   179.94  30.0  1
 OCD  Var_12  C14  C13  C12  C11   179.84  30.0  1
 OCD  Var_13  C15  C14  C13  C12   179.95  30.0  1
 OCD  Var_14  C16  C15  C14  C13  -179.93  30.0  3
 OCD  Var_15  C17  C16  C15  C14  -179.87  30.0  1
 OCD  Var_16  C18  C17  C16  C15  -179.91  30.0  3
 OCD  Var_17  H34  C18  C17  C16   179.89  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OCD  plan-1  C1  0.020
 OCD  plan-1  O1  0.020
 OCD  plan-1  C2  0.020
 OCD  plan-1  H1  0.020

