# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:48:18 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: decanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC=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
 8YP  8YP  'decanal                  '  ligand  31  11  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8YP
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
 8YP  C1   C  CH3   0  -0.662   6.2890   0.3105   0.1235
 8YP  C2   C  CH2   0  -0.419   5.0111  -0.5162   0.0817
 8YP  C3   C  CH2   0  -0.407   3.7542   0.3451   0.0500
 8YP  C4   C  CH2   0  -0.412   2.4649  -0.4654   0.0069
 8YP  C5   C  CH2   0  -0.412   1.2129   0.4026  -0.0230
 8YP  C6   C  CH2   0  -0.414  -0.0790  -0.4038  -0.0702
 8YP  C7   C  CH2   0  -0.411  -1.3259   0.4712  -0.0952
 8YP  C8   C  CH2   0  -0.437  -2.6168  -0.3356  -0.1498
 8YP  H2   H  HCH3  0   0.215   6.3142   0.9487   1.0091
 8YP  H3   H  HCH3  0   0.226   7.1787  -0.3200   0.1460
 8YP  H1   H  HCH3  0   0.215   6.3659   0.9594  -0.7512
 8YP  H4   H  HCH2  0   0.210   5.0239  -1.1698  -0.7963
 8YP  H5   H  HCH2  0   0.210   4.9731  -1.1791   0.9518
 8YP  H7   H  HCH2  0   0.206   3.7426   0.9997   0.9292
 8YP  H6   H  HCH2  0   0.206   3.7945   1.0102  -0.8203
 8YP  H9   H  HCH2  0   0.207   2.4754  -1.1181  -0.8734
 8YP  H8   H  HCH2  0   0.207   2.4241  -1.1311   0.8765
 8YP  H11  H  HCH2  0   0.208   1.2021   1.0537   0.8584
 8YP  H10  H  HCH2  0   0.208   1.2558   1.0700  -0.8910
 8YP  H13  H  HCH2  0   0.210  -0.0714  -1.0522  -0.9534
 8YP  H12  H  HCH2  0   0.210  -0.1226  -1.0723   0.7969
 8YP  H15  H  HCH2  0   0.215  -1.3369   1.1144   0.7914
 8YP  H14  H  HCH2  0   0.215  -1.2829   1.1437  -0.9589
 8YP  H17  H  HCH2  0   0.227  -2.6159  -0.9654  -1.0453
 8YP  H18  H  HCH2  0   0.232  -2.6604  -1.0157   0.7063
 8YP  C9   C  CH2   0  -0.546  -3.8582   0.5601  -0.1541
 8YP  C10  C  C1    0   0.188  -5.1095  -0.2440  -0.3024
 8YP  O1   O  O     0  -0.383  -6.0552  -0.2133   0.4466
 8YP  H16  H  HCH2  0   0.248  -3.9074   1.1739   0.7471
 8YP  H19  H  HCH2  0   0.261  -3.8038   1.2339  -1.0174
 8YP  H20  H  H     0   0.181  -5.1160  -0.9081  -1.1871

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
 8YP  C8   C7   single  1.523  0.020  1.523
 8YP  C7   C6   single  1.524  0.020  1.524
 8YP  C5   C6   single  1.524  0.020  1.524
 8YP  C5   C4   single  1.524  0.020  1.524
 8YP  C1   C2   single  1.523  0.020  1.523
 8YP  C3   C4   single  1.523  0.020  1.523
 8YP  C3   C2   single  1.524  0.020  1.524
 8YP  C1   H2   single  0.970  0.020  1.090
 8YP  C1   H3   single  0.970  0.020  1.090
 8YP  C1   H1   single  0.970  0.020  1.090
 8YP  C2   H4   single  0.970  0.020  1.090
 8YP  C2   H5   single  0.970  0.020  1.090
 8YP  C3   H7   single  0.970  0.020  1.090
 8YP  C3   H6   single  0.970  0.020  1.090
 8YP  C4   H9   single  0.970  0.020  1.090
 8YP  C4   H8   single  0.970  0.020  1.090
 8YP  C5   H11  single  0.970  0.020  1.090
 8YP  C5   H10  single  0.970  0.020  1.090
 8YP  C6   H13  single  0.970  0.020  1.090
 8YP  C6   H12  single  0.970  0.020  1.090
 8YP  C7   H15  single  0.970  0.020  1.090
 8YP  C7   H14  single  0.970  0.020  1.090
 8YP  C8   H17  single  0.970  0.020  1.090
 8YP  C8   H18  single  0.970  0.020  1.090
 8YP  C8   C9   single  1.531  0.020  1.531
 8YP  C9   C10  single  1.495  0.020  1.495
 8YP  C10  O1   double  1.207  0.020  1.207
 8YP  C9   H16  single  0.970  0.020  1.090
 8YP  C9   H19  single  0.970  0.020  1.090
 8YP  C10  H20  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
 8YP  H1   C1   H3   107.62  3.000
 8YP  H1   C1   H2   107.50  3.000
 8YP  H3   C1   H2   107.60  3.000
 8YP  H1   C1   C2   111.09  3.000
 8YP  H3   C1   C2   111.79  3.000
 8YP  H2   C1   C2   111.04  3.000
 8YP  H5   C2   H4   106.05  3.000
 8YP  H5   C2   C3   109.28  3.000
 8YP  H4   C2   C3   109.29  3.000
 8YP  H5   C2   C1   109.64  3.000
 8YP  H4   C2   C1   109.66  3.000
 8YP  C3   C2   C1   112.70  3.000
 8YP  H6   C3   H7   105.95  3.000
 8YP  H6   C3   C4   109.36  3.000
 8YP  H7   C3   C4   109.36  3.000
 8YP  H6   C3   C2   109.21  3.000
 8YP  H7   C3   C2   109.24  3.000
 8YP  C4   C3   C2   113.44  3.000
 8YP  H8   C4   H9   106.02  3.000
 8YP  H8   C4   C5   109.33  3.000
 8YP  H9   C4   C5   109.35  3.000
 8YP  H8   C4   C3   109.41  3.000
 8YP  H9   C4   C3   109.36  3.000
 8YP  C5   C4   C3   113.13  3.000
 8YP  H10  C5   H11  106.00  3.000
 8YP  H10  C5   C6   109.33  3.000
 8YP  H11  C5   C6   109.33  3.000
 8YP  H10  C5   C4   109.29  3.000
 8YP  H11  C5   C4   109.31  3.000
 8YP  C6   C5   C4   113.31  3.000
 8YP  H12  C6   H13  106.09  3.000
 8YP  H12  C6   C7   109.32  3.000
 8YP  H13  C6   C7   109.41  3.000
 8YP  H12  C6   C5   109.40  3.000
 8YP  H13  C6   C5   109.41  3.000
 8YP  C7   C6   C5   112.99  3.000
 8YP  H14  C7   H15  106.15  3.000
 8YP  H14  C7   C8   109.28  3.000
 8YP  H15  C7   C8   109.36  3.000
 8YP  H14  C7   C6   109.48  3.000
 8YP  H15  C7   C6   109.40  3.000
 8YP  C8   C7   C6   112.95  3.000
 8YP  C9   C8   H18  109.48  3.000
 8YP  C9   C8   H17  109.57  3.000
 8YP  H18  C8   H17  106.40  3.000
 8YP  C9   C8   C7   112.17  3.000
 8YP  H18  C8   C7   109.57  3.000
 8YP  H17  C8   C7   109.47  3.000
 8YP  H19  C9   H16  107.87  3.000
 8YP  H19  C9   C10  107.10  3.000
 8YP  H16  C9   C10  110.28  3.000
 8YP  H19  C9   C8   108.76  3.000
 8YP  H16  C9   C8   111.30  3.000
 8YP  C10  C9   C8   111.37  3.000
 8YP  H20  C10  O1   120.46  3.000
 8YP  H20  C10  C9   114.03  3.000
 8YP  O1   C10  C9   125.51  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
 8YP  Var_01  C4   C3   C2  C1  179.96  30.0  1
 8YP  Var_02  C5   C4   C3  C2  179.94  30.0  3
 8YP  Var_03  C6   C5   C4  C3  179.84  30.0  1
 8YP  Var_04  C7   C6   C5  C4  179.81  30.0  3
 8YP  Var_05  C8   C7   C6  C5  179.70  30.0  1
 8YP  Var_06  C9   C8   C7  C6  179.18  30.0  1
 8YP  Var_07  C10  C9   C8  C7  176.10  30.0  3
 8YP  Var_08  O1   C10  C9  C8  125.20  30.0  3
 8YP  Var_09  H2   C1   C2  C3   59.81  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
 8YP  plan-1  C9   0.020
 8YP  plan-1  C10  0.020
 8YP  plan-1  O1   0.020
 8YP  plan-1  H20  0.020

