# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 14:24:23 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: octanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC=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
 OYA  OYA  'octanal                  '  ligand  25  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OYA
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
 OYA  C14   C  CH3   0  -0.662   5.0202  -0.2684  -0.1220
 OYA  C5    C  CH2   0  -0.419   3.7245   0.5307  -0.0967
 OYA  C6    C  CH2   0  -0.407   2.4875  -0.3569  -0.0296
 OYA  C11   C  CH2   0  -0.413   1.1818   0.4274   0.0035
 OYA  C7    C  CH2   0  -0.410  -0.0488  -0.4680   0.0718
 OYA  C8    C  CH2   0  -0.437  -1.3538   0.3167   0.1115
 OYA  C9    C  CH2   0  -0.547  -2.5774  -0.6001   0.1704
 OYA  C10   C  C1    0   0.189  -3.8453   0.1805   0.3041
 OYA  OAB   O  O     0  -0.384  -4.8204   0.0585  -0.3964
 OYA  H141  H  HCH3  0   0.226   5.8952   0.3809  -0.1684
 OYA  H142  H  HCH3  0   0.215   5.1161  -0.8881   0.7719
 OYA  H143  H  HCH3  0   0.216   5.0557  -0.9330  -0.9875
 OYA  H51   H  HCH2  0   0.210   3.7286   1.2105   0.7611
 OYA  H52   H  HCH2  0   0.210   3.6662   1.1661  -0.9860
 OYA  H61   H  HCH2  0   0.207   2.4823  -1.0361  -0.8897
 OYA  H62   H  HCH2  0   0.207   2.5496  -0.9963   0.8584
 OYA  H111  H  HCH2  0   0.209   1.1863   1.1050   0.8645
 OYA  H112  H  HCH2  0   0.210   1.1179   1.0659  -0.8847
 OYA  H71   H  HCH2  0   0.215  -0.0568  -1.1425  -0.7911
 OYA  H72   H  HCH2  0   0.214   0.0147  -1.1086   0.9583
 OYA  H81   H  HCH2  0   0.227  -1.3531   0.9823   0.9807
 OYA  H82   H  HCH2  0   0.232  -1.4211   0.9607  -0.7706
 OYA  H91   H  HCH2  0   0.249  -2.6273  -1.2550  -0.7014
 OYA  H92   H  HCH2  0   0.262  -2.4996  -1.2358   1.0609
 OYA  H10   H  H     0   0.180  -3.8377   0.9154   1.1311

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
 OYA  C14  C5    single  1.523  0.020  1.523
 OYA  C14  H141  single  0.970  0.020  1.090
 OYA  C14  H142  single  0.970  0.020  1.090
 OYA  C14  H143  single  0.970  0.020  1.090
 OYA  C5   C6    single  1.524  0.020  1.524
 OYA  C5   H51   single  0.970  0.020  1.090
 OYA  C5   H52   single  0.970  0.020  1.090
 OYA  C6   C11   single  1.523  0.020  1.523
 OYA  C6   H61   single  0.970  0.020  1.090
 OYA  C6   H62   single  0.970  0.020  1.090
 OYA  C11  C7    single  1.524  0.020  1.524
 OYA  C11  H111  single  0.970  0.020  1.090
 OYA  C11  H112  single  0.970  0.020  1.090
 OYA  C7   C8    single  1.523  0.020  1.523
 OYA  C7   H71   single  0.970  0.020  1.090
 OYA  C7   H72   single  0.970  0.020  1.090
 OYA  C8   C9    single  1.530  0.020  1.530
 OYA  C8   H81   single  0.970  0.020  1.090
 OYA  C8   H82   single  0.970  0.020  1.090
 OYA  C9   C10   single  1.495  0.020  1.495
 OYA  C9   H91   single  0.970  0.020  1.090
 OYA  C9   H92   single  0.970  0.020  1.090
 OYA  C10  OAB   double  1.207  0.020  1.207
 OYA  C10  H10   single  0.930  0.020  1.080

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
 OYA  H143  C14  H142  107.50  3.000
 OYA  H143  C14  H141  107.62  3.000
 OYA  H142  C14  H141  107.60  3.000
 OYA  H143  C14  C5    111.12  3.000
 OYA  H142  C14  C5    111.04  3.000
 OYA  H141  C14  C5    111.78  3.000
 OYA  H52   C5   H51   106.05  3.000
 OYA  H52   C5   C6    109.31  3.000
 OYA  H51   C5   C6    109.28  3.000
 OYA  H52   C5   C14   109.66  3.000
 OYA  H51   C5   C14   109.62  3.000
 OYA  C6    C5   C14   112.69  3.000
 OYA  H62   C6   H61   105.94  3.000
 OYA  H62   C6   C11   109.35  3.000
 OYA  H61   C6   C11   109.39  3.000
 OYA  H62   C6   C5    109.24  3.000
 OYA  H61   C6   C5    109.28  3.000
 OYA  C11   C6   C5    113.38  3.000
 OYA  H112  C11  H111  106.07  3.000
 OYA  H112  C11  C7    109.37  3.000
 OYA  H111  C11  C7    109.36  3.000
 OYA  H112  C11  C6    109.41  3.000
 OYA  H111  C11  C6    109.39  3.000
 OYA  C7    C11  C6    113.00  3.000
 OYA  H72   C7   H71   106.14  3.000
 OYA  H72   C7   C8    109.26  3.000
 OYA  H71   C7   C8    109.36  3.000
 OYA  H72   C7   C11   109.46  3.000
 OYA  H71   C7   C11   109.42  3.000
 OYA  C8    C7   C11   112.98  3.000
 OYA  H82   C8   H81   106.40  3.000
 OYA  H82   C8   C9    109.54  3.000
 OYA  H81   C8   C9    109.52  3.000
 OYA  H82   C8   C7    109.57  3.000
 OYA  H81   C8   C7    109.47  3.000
 OYA  C9    C8   C7    112.18  3.000
 OYA  H92   C9   H91   107.69  3.000
 OYA  H92   C9   C10   106.87  3.000
 OYA  H91   C9   C10   110.24  3.000
 OYA  H92   C9   C8    108.77  3.000
 OYA  H91   C9   C8    111.42  3.000
 OYA  C10   C9   C8    111.65  3.000
 OYA  H10   C10  OAB   120.44  3.000
 OYA  H10   C10  C9    114.07  3.000
 OYA  OAB   C10  C9    125.49  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
 OYA  Var_01  C11   C6   C5   C14   179.71  30.0  3
 OYA  Var_02  C7    C11  C6   C5   -179.95  30.0  3
 OYA  Var_03  C8    C7   C11  C6    179.73  30.0  3
 OYA  Var_04  C9    C8   C7   C11   179.62  30.0  3
 OYA  Var_05  C10   C9   C8   C7    176.07  30.0  3
 OYA  Var_06  OAB   C10  C9   C8    128.41  30.0  3
 OYA  Var_07  H141  C14  C5   C6   -179.91  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
 OYA  plan-1  C9   0.020
 OYA  plan-1  C10  0.020
 OYA  plan-1  OAB  0.020
 OYA  plan-1  H10  0.020

