# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:16:26 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: dichloroacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(Cl)Cl
#
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
 TF4  TF4  'dichloroacetic acid      '  ligand  7  6  .  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_TF4
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
 TF4  C1   C   CH1    0  -0.398  -0.2039  -0.1235  -0.5215
 TF4  C    C   C      0   0.457   1.1630   0.4721  -0.0600
 TF4  O    O   O      0  -0.564   1.1400   1.5627   0.5135
 TF4  CL1  CL  CL     0  -0.124  -0.4237  -1.7478   0.1944
 TF4  CL2  CL  CL     0  -0.118  -1.5991   0.8916  -0.1002
 TF4  O2   O   OC    -1  -0.586   2.1231  -0.2478  -0.3659
 TF4  H1   H   HCH1   0   0.333  -0.2218  -0.2570  -1.6017

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
 TF4  C1  C    single  1.561  0.020  1.561
 TF4  C1  CL1  single  1.789  0.020  1.789
 TF4  C1  CL2  single  1.776  0.020  1.776
 TF4  C1  H1   single  0.970  0.020  1.090
 TF4  C   O    deloc   1.232  0.020  1.232
 TF4  C   O2   deloc   1.238  0.020  1.238

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
 TF4  H1   C1  CL2  107.01  3.000
 TF4  H1   C1  CL1  106.49  3.000
 TF4  CL2  C1  CL1  109.12  3.000
 TF4  H1   C1  C    110.77  3.000
 TF4  CL2  C1  C    113.56  3.000
 TF4  CL1  C1  C    109.62  3.000
 TF4  O2   C   O    130.08  3.000
 TF4  O2   C   C1   112.59  3.000
 TF4  O    C   C1   117.32  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
 TF4  Var_01  CL1  C1  C  O  -123.43  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
 TF4  plan-1  C1  0.020
 TF4  plan-1  C   0.020
 TF4  plan-1  O   0.020
 TF4  plan-1  O2  0.020

