# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:58:34 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: (2E)-3-phenylprop-2-enal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C/C=C/c1ccccc1
#
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
 9Y6  9Y6  '(2E)-3-phenylprop-2-enal '  ligand  18  10  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9Y6
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
 9Y6  C1   C  CR16  0  -0.232  -2.2502   1.4462   0.0166
 9Y6  C2   C  CR16  0  -0.255  -3.2239   0.4516   0.0232
 9Y6  C3   C  CR16  0  -0.240  -2.8473  -0.8841   0.0230
 9Y6  C4   C  CR16  0  -0.297  -1.5029  -1.2233   0.0163
 9Y6  C5   C  CR6   0   0.142  -0.5151  -0.2348   0.0092
 9Y6  C6   C  CR16  0  -0.310  -0.9088   1.1082   0.0099
 9Y6  C7   C  C1    0  -0.250   0.8820  -0.6452   0.0013
 9Y6  C8   C  C1    0  -0.350   1.9633   0.1504  -0.0166
 9Y6  C9   C  C1    0   0.140   3.2870  -0.4527  -0.0230
 9Y6  O10  O  O     0  -0.411   4.3278   0.1699  -0.0409
 9Y6  H1   H  HCR6  0   0.265  -2.5405   2.4886   0.0174
 9Y6  H2   H  HCR6  0   0.266  -4.2724   0.7195   0.0290
 9Y6  H3   H  HCR6  0   0.265  -3.5994  -1.6615   0.0284
 9Y6  H4   H  HCR6  0   0.263  -1.2124  -2.2669   0.0164
 9Y6  H5   H  HCR6  0   0.263  -0.1656   1.8950   0.0059
 9Y6  H6   H  H     0   0.273   1.0463  -1.7202   0.0098
 9Y6  H7   H  H     0   0.275   1.8942   1.2320  -0.0276
 9Y6  H8   H  H     0   0.193   3.2891  -1.5582  -0.0106

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
 9Y6  O10  C9  double    1.213  0.020  1.213
 9Y6  C7   C8  double    1.343  0.020  1.343
 9Y6  C7   C5  single    1.456  0.020  1.456
 9Y6  C9   C8  single    1.455  0.020  1.455
 9Y6  C6   C5  aromatic  1.400  0.020  1.400
 9Y6  C6   C1  aromatic  1.383  0.020  1.383
 9Y6  C5   C4  aromatic  1.397  0.020  1.397
 9Y6  C1   C2  aromatic  1.392  0.020  1.392
 9Y6  C4   C3  aromatic  1.387  0.020  1.387
 9Y6  C2   C3  aromatic  1.388  0.020  1.388
 9Y6  C1   H1  single    0.930  0.020  1.080
 9Y6  C2   H2  single    0.930  0.020  1.080
 9Y6  C3   H3  single    0.930  0.020  1.080
 9Y6  C4   H4  single    0.930  0.020  1.080
 9Y6  C6   H5  single    0.930  0.020  1.080
 9Y6  C7   H6  single    0.930  0.020  1.080
 9Y6  C8   H7  single    0.930  0.020  1.080
 9Y6  C9   H8  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
 9Y6  H1   C1  C6   119.70  3.000
 9Y6  H1   C1  C2   120.05  3.000
 9Y6  C6   C1  C2   120.25  3.000
 9Y6  H2   C2  C3   120.07  3.000
 9Y6  H2   C2  C1   120.06  3.000
 9Y6  C3   C2  C1   119.86  3.000
 9Y6  H3   C3  C4   119.89  3.000
 9Y6  H3   C3  C2   120.20  3.000
 9Y6  C4   C3  C2   119.90  3.000
 9Y6  H4   C4  C5   119.47  3.000
 9Y6  H4   C4  C3   119.71  3.000
 9Y6  C5   C4  C3   120.82  3.000
 9Y6  C7   C5  C6   122.70  3.000
 9Y6  C6   C5  C4   118.69  3.000
 9Y6  C7   C5  C4   118.61  3.000
 9Y6  H5   C6  C5   120.30  3.000
 9Y6  H5   C6  C1   119.23  3.000
 9Y6  C5   C6  C1   120.48  3.000
 9Y6  H6   C7  C8   117.66  3.000
 9Y6  H6   C7  C5   115.05  3.000
 9Y6  C8   C7  C5   127.29  3.000
 9Y6  H7   C8  C9   118.15  3.000
 9Y6  H7   C8  C7   122.69  3.000
 9Y6  C9   C8  C7   119.16  3.000
 9Y6  H8   C9  O10  120.79  3.000
 9Y6  H8   C9  C8   114.60  3.000
 9Y6  O10  C9  C8   124.62  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
 9Y6  CONST_01  C4   C5  C6  C1     0.00   0.0  0
 9Y6  CONST_02  C4   C3  C2  C1     0.00   0.0  0
 9Y6  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 9Y6  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 9Y6  CONST_05  C6   C5  C4  C3     0.00   0.0  0
 9Y6  CONST_06  C6   C1  C2  C3     0.00   0.0  0
 9Y6  CONST_07  C7   C5  C6  C1   180.00   0.0  0
 9Y6  CONST_08  C7   C5  C4  C3   180.00   0.0  0
 9Y6  CONST_09  H3   C3  C2  C1   180.00   0.0  0
 9Y6  CONST_10  H5   C6  C1  C2   180.00   0.0  0
 9Y6  CONST_11  H4   C4  C3  C2   180.00   0.0  0
 9Y6  CONST_12  H1   C1  C2  C3   180.00   0.0  0
 9Y6  CONST_13  H2   C2  C3  C4   180.00   0.0  0
 9Y6  Var_01    C8   C7  C5  C4   179.44  30.0  2
 9Y6  Var_02    C9   C8  C7  C5  -179.95   0.0  2
 9Y6  Var_03    O10  C9  C8  C7   179.88  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
 9Y6  plan-1  C1   0.020
 9Y6  plan-1  C2   0.020
 9Y6  plan-1  C3   0.020
 9Y6  plan-1  C4   0.020
 9Y6  plan-1  C5   0.020
 9Y6  plan-1  C6   0.020
 9Y6  plan-1  C7   0.020
 9Y6  plan-1  H1   0.020
 9Y6  plan-1  H2   0.020
 9Y6  plan-1  H3   0.020
 9Y6  plan-1  H4   0.020
 9Y6  plan-1  H5   0.020
 9Y6  plan-2  C8   0.020
 9Y6  plan-2  C9   0.020
 9Y6  plan-2  O10  0.020
 9Y6  plan-2  H8   0.020
 9Y6  plan-3  C5   0.020
 9Y6  plan-3  C7   0.020
 9Y6  plan-3  C8   0.020
 9Y6  plan-3  C9   0.020
 9Y6  plan-3  H6   0.020
 9Y6  plan-3  H7   0.020

