# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:21:23 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  9  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 GRAND
;

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  -0.324  -0.6573   0.0045  -0.8435
 AKR  CB   C  C2    0  -0.451  -0.0110   0.0379  -2.0035
 AKR  C    C  C     0   0.518   0.0732   0.0143   0.4419
 AKR  O    O  O     0  -0.446   1.2748   0.0525   0.5573
 AKR  OXT  O  OH1   0  -0.599  -0.7607  -0.0248   1.4751
 AKR  HA1  H  H     0   0.282  -1.7389  -0.0301  -0.8086
 AKR  HB2  H  H     0   0.270  -0.5500   0.0310  -2.9405
 AKR  HB3  H  H     0   0.268   1.0693   0.0725  -2.0600
 AKR  HXT  H  HOH1  0   0.482  -0.2618  -0.0181   2.3057

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  1.328  0.020  1.328
 AKR  CA   C    single  1.478  0.020  1.478
 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    double  1.208  0.020  1.208
 AKR  C    OXT  single  1.328  0.020  1.328
 AKR  OXT  HXT  single  0.850  0.020  0.980

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    117.76  3.000
 AKR  HA1  CA   CB   121.00  3.000
 AKR  C    CA   CB   121.25  3.000
 AKR  HB3  CB   HB2  116.91  3.000
 AKR  HB3  CB   CA   122.14  3.000
 AKR  HB2  CB   CA   120.95  3.000
 AKR  OXT  C    O    123.45  3.000
 AKR  OXT  C    CA   111.46  3.000
 AKR  O    C    CA   125.09  3.000
 AKR  HXT  OXT  C    110.08  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  CONST_01  HXT  OXT  C   CA   180.00   0.0  0
 AKR  Var_01    O    C    CA  CB     0.04  30.0  2
 AKR  Var_02    HB2  CB   CA  C   -179.97   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-1  HXT  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

