# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:02:29 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: 1,1,2-trichloroethene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC=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
 TCV  TCV  '1,1,2-trichloroethene    '  ligand  6  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 GRAND
;

data_comp_TCV
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
 TCV  CL1  CL  CL  0  -0.054  -2.1863  -0.5216  -0.0335
 TCV  C2   C   C1  0  -0.225  -0.5341  -0.9605  -0.0313
 TCV  C3   C   C   0  -0.025   0.4435  -0.0639  -0.0341
 TCV  CL4  CL  CL  0  -0.015   0.1795   1.6234  -0.0412
 TCV  CL5  CL  CL  0  -0.023   2.0853  -0.5565  -0.0309
 TCV  H2   H   H   0   0.342  -0.3310  -2.0219  -0.0270

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
 TCV  CL1  C2   single  1.709  0.020  1.709
 TCV  C2   C3   double  1.326  0.020  1.326
 TCV  C3   CL4  single  1.708  0.020  1.708
 TCV  C3   CL5  single  1.714  0.020  1.714
 TCV  C2   H2   single  0.930  0.020  1.080

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
 TCV  H2   C2  C3   121.70  3.000
 TCV  H2   C2  CL1  115.70  3.000
 TCV  C3   C2  CL1  122.60  3.000
 TCV  CL5  C3  CL4  115.59  3.000
 TCV  CL5  C3  C2   120.77  3.000
 TCV  CL4  C3  C2   123.64  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
 TCV  Var_01  CL4  C3  C2  CL1  -0.03  0.0  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
 TCV  plan-1  CL1  0.020
 TCV  plan-1  C2   0.020
 TCV  plan-1  C3   0.020
 TCV  plan-1  CL4  0.020
 TCV  plan-1  CL5  0.020
 TCV  plan-1  H2   0.020

