# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:27:57 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C=C
#
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
 AKR  AKR  'prop-2-enoic acid        '  ligand  8  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AKR
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
 AKR  CA   C  C1   0  -0.345  -0.6414  -0.0313  -0.8457
 AKR  CB   C  C2   0  -0.496   0.0082  -0.0202  -2.0044
 AKR  C    C  C    0   0.380   0.0392  -0.0123   0.5079
 AKR  O    O  O    0  -0.605   1.2849   0.0233   0.5289
 AKR  OXT  O  OC  -1  -0.620  -0.7263  -0.0348   1.4942
 AKR  HA1  H  H    0   0.222  -1.7275  -0.0563  -0.8466
 AKR  HB2  H  H    0   0.232  -0.5139  -0.0354  -2.9529
 AKR  HB3  H  H    0   0.232   1.0903   0.0041  -2.0446

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
 AKR  CA  CB   double  1.329  0.020  1.329
 AKR  CA  C    single  1.515  0.020  1.515
 AKR  CA  HA1  single  0.930  0.020  1.080
 AKR  CB  HB2  single  0.930  0.020  1.080
 AKR  CB  HB3  single  0.930  0.020  1.080
 AKR  C   O    deloc   1.246  0.020  1.246
 AKR  C   OXT  deloc   1.249  0.020  1.249

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
 AKR  HA1  CA  C    116.76  3.000
 AKR  HA1  CA  CB   119.23  3.000
 AKR  C    CA  CB   124.02  3.000
 AKR  HB3  CB  HB2  116.72  3.000
 AKR  HB3  CB  CA   121.40  3.000
 AKR  HB2  CB  CA   121.88  3.000
 AKR  OXT  C   O    126.86  3.000
 AKR  OXT  C   CA   115.47  3.000
 AKR  O    C   CA   117.67  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
 AKR  Var_01  O    C   CA  CB    0.40  30.0  2
 AKR  Var_02  HB2  CB  CA  C   179.95   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
 AKR  plan-1  CA   0.020
 AKR  plan-1  C    0.020
 AKR  plan-1  O    0.020
 AKR  plan-1  OXT  0.020
 AKR  plan-2  CA   0.020
 AKR  plan-2  CB   0.020
 AKR  plan-2  C    0.020
 AKR  plan-2  HA1  0.020
 AKR  plan-2  HB2  0.020
 AKR  plan-2  HB3  0.020

