# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:51:41 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  9  7  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.194  -2.3346   0.5041  -0.2823
 PR6  CAH   C   C      0   0.336  -0.7283  -0.2252   0.1508
 PR6  OAI   O   O      0  -0.297  -0.7155  -1.3284   0.5665
 PR6  CAJ   C   CH2    0  -0.668   0.3843   0.7461  -0.0285
 PR6  CAK   C   C      0   0.428   1.8012   0.1173  -0.0392
 PR6  OAL   O   O      0  -0.594   1.9241  -0.9458  -0.6674
 PR6  OAM   O   OC    -1  -0.600   2.6820   0.7740   0.5397
 PR6  HAJ   H   HCH2   0   0.293   0.2260   1.2888  -0.9640
 PR6  HAJA  H   HCH2   0   0.295   0.2718   1.4914   0.7651

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  1.816  0.020  1.816
 PR6  OAI  CAH   double  1.179  0.020  1.179
 PR6  CAH  CAJ   single  1.488  0.020  1.488
 PR6  CAK  CAJ   single  1.550  0.020  1.550
 PR6  CAJ  HAJ   single  0.970  0.020  1.090
 PR6  CAJ  HAJA  single  0.970  0.020  1.090
 PR6  OAL  CAK   deloc   1.241  0.020  1.241
 PR6  CAK  OAM   deloc   1.242  0.020  1.242

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  130.18  3.000
 PR6  CAJ   CAH  CL   111.74  3.000
 PR6  OAI   CAH  CL   117.99  3.000
 PR6  HAJA  CAJ  HAJ  105.52  3.000
 PR6  HAJA  CAJ  CAK  112.03  3.000
 PR6  HAJ   CAJ  CAK  109.14  3.000
 PR6  HAJA  CAJ  CAH  106.28  3.000
 PR6  HAJ   CAJ  CAH  108.60  3.000
 PR6  CAK   CAJ  CAH  114.80  3.000
 PR6  OAM   CAK  OAL  128.23  3.000
 PR6  OAM   CAK  CAJ  115.50  3.000
 PR6  OAL   CAK  CAJ  116.20  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  Var_01  CAK  CAJ  CAH  CL   -164.90  30.0  3
 PR6  Var_02  OAL  CAK  CAJ  CAH    41.56  30.0  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
 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-2  CL   0.020
 PR6  plan-2  CAH  0.020
 PR6  plan-2  OAI  0.020
 PR6  plan-2  CAJ  0.020

