# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:47:42 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: chloroacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCl
#
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
 R3W  R3W  'chloroacetic acid        '  ligand  7  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R3W
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
 R3W  C1   C   C      0   0.422   1.0706  -0.0471   0.0374
 R3W  O1   O   OC    -1  -0.615   2.1511   0.5736   0.0291
 R3W  CL1  CL  CL     0  -0.206  -1.7350   0.0700   0.0400
 R3W  C2   C   CH2    0  -0.579  -0.1427   0.9038   0.0349
 R3W  O2   O   O      0  -0.583   0.8826  -1.2684   0.0465
 R3W  H2   H   HCH2   0   0.280  -0.1177   1.5485   0.9124
 R3W  H2A  H   HCH2   0   0.280  -0.1193   1.5412  -0.8479

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
 R3W  O2  C1   deloc   1.236  0.020  1.236
 R3W  C1  C2   single  1.542  0.020  1.542
 R3W  C1  O1   deloc   1.246  0.020  1.246
 R3W  C2  CL1  single  1.797  0.020  1.797
 R3W  C2  H2   single  0.970  0.020  1.090
 R3W  C2  H2A  single  0.970  0.020  1.090

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
 R3W  O2   C1  C2   119.33  3.000
 R3W  C2   C1  O1   112.04  3.000
 R3W  O2   C1  O1   128.63  3.000
 R3W  H2A  C2  H2   107.82  3.000
 R3W  H2A  C2  CL1  107.03  3.000
 R3W  H2   C2  CL1  107.02  3.000
 R3W  H2A  C2  C1   110.21  3.000
 R3W  H2   C2  C1   110.23  3.000
 R3W  CL1  C2  C1   114.28  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
 R3W  Var_01  CL1  C2  C1  O1  179.78  30.0  3

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
 R3W  plan-1  C1  0.020
 R3W  plan-1  O1  0.020
 R3W  plan-1  C2  0.020
 R3W  plan-1  O2  0.020

