# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:50:31 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-phenylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)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
 8OZ  8OZ  '2-phenylprop-2-enoic acid'  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8OZ
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
 8OZ  C4  C  C1   0  -0.248   2.2772   1.1324   0.6700
 8OZ  C5  C  C1   0  -0.273   3.1242   0.3405  -0.0976
 8OZ  C6  C  C1   0  -0.243   2.6064  -0.7590  -0.7666
 8OZ  C7  C  C1   0  -0.310   1.2546  -1.0636  -0.6651
 8OZ  C8  C  C    0   0.381  -2.1026   0.4311   0.0096
 8OZ  C   C  C2   0  -0.547  -1.3824  -1.8938   0.5421
 8OZ  O   O  OC  -1  -0.588  -1.6985   1.5230  -0.4327
 8OZ  C2  C  C    0   0.109   0.3926  -0.2773   0.1000
 8OZ  C3  C  C1   0  -0.285   0.9264   0.8333   0.7594
 8OZ  O1  O  O    0  -0.596  -3.2807   0.1178   0.2612
 8OZ  H1  H  H    0   0.250   2.6718   1.9912   1.1984
 8OZ  H2  H  H    0   0.251   4.1768   0.5813  -0.1735
 8OZ  H3  H  H    0   0.250   3.2524  -1.3802  -1.3741
 8OZ  H4  H  H    0   0.244   0.8598  -1.9203  -1.1977
 8OZ  H5  H  H    0   0.236  -0.6476  -2.6720   0.7089
 8OZ  H6  H  H    0   0.240  -2.4221  -2.1752   0.6393
 8OZ  H8  H  H    0   0.240   0.2833   1.4579   1.3640
 8OZ  C1  C  C    0  -0.111  -1.0338  -0.6416   0.2426

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
 8OZ  O1  C8  deloc     1.245  0.020  1.245
 8OZ  O   C8  deloc     1.246  0.020  1.246
 8OZ  C8  C1  single    1.532  0.020  1.532
 8OZ  C3  C4  aromatic  1.386  0.020  1.386
 8OZ  C3  C2  aromatic  1.397  0.020  1.397
 8OZ  C1  C2  single    1.479  0.020  1.479
 8OZ  C1  C   double    1.334  0.020  1.334
 8OZ  C4  C5  aromatic  1.391  0.020  1.391
 8OZ  C2  C7  aromatic  1.395  0.020  1.395
 8OZ  C5  C6  aromatic  1.387  0.020  1.387
 8OZ  C7  C6  aromatic  1.389  0.020  1.389
 8OZ  C4  H1  single    0.930  0.020  1.080
 8OZ  C5  H2  single    0.930  0.020  1.080
 8OZ  C6  H3  single    0.930  0.020  1.080
 8OZ  C7  H4  single    0.930  0.020  1.080
 8OZ  C   H5  single    0.930  0.020  1.080
 8OZ  C   H6  single    0.930  0.020  1.080
 8OZ  C3  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
 8OZ  H1  C4  C3  119.65  3.000
 8OZ  H1  C4  C5  119.94  3.000
 8OZ  C3  C4  C5  120.41  3.000
 8OZ  H2  C5  C6  120.35  3.000
 8OZ  H2  C5  C4  120.29  3.000
 8OZ  C6  C5  C4  119.35  3.000
 8OZ  H3  C6  C7  119.72  3.000
 8OZ  H3  C6  C5  120.18  3.000
 8OZ  C7  C6  C5  120.11  3.000
 8OZ  H4  C7  C2  119.35  3.000
 8OZ  H4  C7  C6  119.48  3.000
 8OZ  C2  C7  C6  121.17  3.000
 8OZ  O1  C8  C1  116.96  3.000
 8OZ  C1  C8  O   116.20  3.000
 8OZ  O1  C8  O   126.84  3.000
 8OZ  H6  C   H5  116.83  3.000
 8OZ  H6  C   C1  121.05  3.000
 8OZ  H5  C   C1  122.12  3.000
 8OZ  C3  C2  C1  121.24  3.000
 8OZ  C1  C2  C7  120.65  3.000
 8OZ  C3  C2  C7  118.07  3.000
 8OZ  H8  C3  C2  119.72  3.000
 8OZ  H8  C3  C4  119.39  3.000
 8OZ  C2  C3  C4  120.87  3.000
 8OZ  C2  C1  C   120.33  3.000
 8OZ  C   C1  C8  120.60  3.000
 8OZ  C2  C1  C8  119.05  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
 8OZ  CONST_01  C7  C2  C3  C4     0.00   0.0  0
 8OZ  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 8OZ  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 8OZ  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 8OZ  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 8OZ  CONST_06  C3  C2  C7  C6     0.00   0.0  0
 8OZ  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 8OZ  CONST_08  C1  C2  C7  C6   180.00   0.0  0
 8OZ  CONST_09  H3  C6  C5  C4   180.00   0.0  0
 8OZ  CONST_10  H8  C3  C4  C5   180.00   0.0  0
 8OZ  CONST_11  H4  C7  C6  C5   180.00   0.0  0
 8OZ  CONST_12  H1  C4  C5  C6   180.00   0.0  0
 8OZ  CONST_13  H2  C5  C6  C7   180.00   0.0  0
 8OZ  Var_01    C8  C1  C2  C7  -131.12  30.0  2
 8OZ  Var_02    C2  C1  C8  O      7.58  30.0  2
 8OZ  Var_03    H5  C   C1  C2     1.25   0.0  2

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
 8OZ  plan-1  C4  0.020
 8OZ  plan-1  C5  0.020
 8OZ  plan-1  C6  0.020
 8OZ  plan-1  C7  0.020
 8OZ  plan-1  C2  0.020
 8OZ  plan-1  C3  0.020
 8OZ  plan-1  H1  0.020
 8OZ  plan-1  H2  0.020
 8OZ  plan-1  H3  0.020
 8OZ  plan-1  H4  0.020
 8OZ  plan-1  H8  0.020
 8OZ  plan-1  C1  0.020
 8OZ  plan-2  C8  0.020
 8OZ  plan-2  O   0.020
 8OZ  plan-2  O1  0.020
 8OZ  plan-2  C1  0.020
 8OZ  plan-3  C8  0.020
 8OZ  plan-3  C   0.020
 8OZ  plan-3  C2  0.020
 8OZ  plan-3  H5  0.020
 8OZ  plan-3  H6  0.020
 8OZ  plan-3  C1  0.020

