# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 13:20:27 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 3-chloro-3-oxopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(Cl)=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
 PR6  PR6  '3-chloro-3-oxopropanoic acid'  ligand  10  7  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PR6
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
 PR6  CL    CL  CL    0  -0.139  -2.2872   0.7382   0.0430
 PR6  CAH   C   C     0   0.339  -0.7635  -0.1966  -0.0092
 PR6  OAI   O   O     0  -0.281  -0.8044  -1.3740  -0.0198
 PR6  CAJ   C   CH2   0  -0.670   0.4119   0.7257  -0.0451
 PR6  CAK   C   C     0   0.569   1.7704   0.0651  -0.0175
 PR6  OAL   O   O     0  -0.417   1.9879  -1.1128   0.0572
 PR6  OAM   O   OH1   0  -0.588   2.7120   0.9948  -0.0832
 PR6  HAJ   H   HCH2  0   0.352   0.3246   1.3481  -0.9414
 PR6  HAJA  H   HCH2  0   0.348   0.3305   1.4255   0.7915
 PR6  HOAM  H   HOH1  0   0.488   3.5901   0.5840  -0.0635

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
 PR6  CAH  CL    single  1.788  0.020  1.788
 PR6  OAI  CAH   double  1.178  0.020  1.178
 PR6  CAH  CAJ   single  1.494  0.020  1.494
 PR6  CAK  CAJ   single  1.511  0.020  1.511
 PR6  CAJ  HAJ   single  0.970  0.020  1.090
 PR6  CAJ  HAJA  single  0.970  0.020  1.090
 PR6  OAL  CAK   double  1.200  0.020  1.200
 PR6  CAK  OAM   single  1.325  0.020  1.325
 PR6  OAM  HOAM  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
 PR6  CAJ   CAH  OAI  130.07  3.000
 PR6  CAJ   CAH  CL   110.38  3.000
 PR6  OAI   CAH  CL   119.55  3.000
 PR6  HAJA  CAJ  HAJ  104.86  3.000
 PR6  HAJA  CAJ  CAK  109.43  3.000
 PR6  HAJ   CAJ  CAK  109.59  3.000
 PR6  HAJA  CAJ  CAH  108.54  3.000
 PR6  HAJ   CAJ  CAH  107.93  3.000
 PR6  CAK   CAJ  CAH  115.91  3.000
 PR6  OAM   CAK  OAL  124.26  3.000
 PR6  OAM   CAK  CAJ  109.35  3.000
 PR6  OAL   CAK  CAJ  126.39  3.000
 PR6  HOAM  OAM  CAK  110.20  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
 PR6  CONST_01  HOAM  OAM  CAK  CAJ  180.00   0.0  0
 PR6  Var_01    CAK   CAJ  CAH  CL   176.89  30.0  3
 PR6  Var_02    OAL   CAK  CAJ  CAH   -1.61  30.0  1

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
 PR6  plan-1  CAJ   0.020
 PR6  plan-1  CAK   0.020
 PR6  plan-1  OAL   0.020
 PR6  plan-1  OAM   0.020
 PR6  plan-1  HOAM  0.020
 PR6  plan-2  CL    0.020
 PR6  plan-2  CAH   0.020
 PR6  plan-2  OAI   0.020
 PR6  plan-2  CAJ   0.020

