# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 21:39:22 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  8  6  .  2021-08-24  2021-08-24  
;
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  -0.404  -0.1782  -0.0821  -0.5055
 TF4  C    C   C     0   0.591   1.1316   0.4932   0.0279
 TF4  O    O   O     0  -0.396   1.2100   1.4904   0.6842
 TF4  CL1  CL  CL    0  -0.056  -0.4393  -1.6755   0.2378
 TF4  CL2  CL  CL    0  -0.043  -1.5176   0.9964  -0.1512
 TF4  O2   O   OH1   0  -0.571   2.1359  -0.2677  -0.3520
 TF4  H1   H   HCH1  0   0.379  -0.1241  -0.2248  -1.5839
 TF4  H2   H   HOH1  0   0.499   2.9756   0.0794  -0.0120

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  1.527  0.020  1.527
 TF4  C1  CL1  single  1.778  0.020  1.778
 TF4  C1  CL2  single  1.756  0.020  1.756
 TF4  C1  H1   single  0.970  0.020  1.090
 TF4  C   O    double  1.196  0.020  1.196
 TF4  C   O2   single  1.316  0.020  1.316
 TF4  O2  H2   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
 TF4  H1   C1  CL2  108.55  3.000
 TF4  H1   C1  CL1  107.69  3.000
 TF4  CL2  C1  CL1  110.75  3.000
 TF4  H1   C1  C    110.65  3.000
 TF4  CL2  C1  C    110.64  3.000
 TF4  CL1  C1  C    108.52  3.000
 TF4  O2   C   O    126.18  3.000
 TF4  O2   C   C1   109.63  3.000
 TF4  O    C   C1   124.19  3.000
 TF4  H2   O2  C    110.64  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  CONST_01  H2   O2  C  C1   180.00   0.0  0
 TF4  Var_01    CL1  C1  C  O   -116.41  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
 TF4  plan-1  H2  0.020

