# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:24:21 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,3,5-trichlorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Cl)cc(Cl)c1
#
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
 TCZ  TCZ  '1,3,5-trichlorobenzene   '  ligand  12  9  .  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_TCZ
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
 TCZ  C1   C   CR6   0  -0.044   0.0586   0.0313  -1.3734
 TCZ  C2   C   CR16  0  -0.166   1.2566   0.0140  -0.6773
 TCZ  C3   C   CR6   0  -0.045   1.2036   0.0119   0.7074
 TCZ  C4   C   CR16  0  -0.166   0.0018   0.0265   1.3973
 TCZ  C5   C   CR6   0  -0.045  -1.1711   0.0432   0.6597
 TCZ  C6   C   CR16  0  -0.166  -1.1662   0.0460  -0.7258
 TCZ  CL1  CL  CL    0  -0.098   0.0923   0.0346  -3.0990
 TCZ  CL3  CL  CL    0  -0.098   2.6801  -0.0100   1.6009
 TCZ  CL5  CL  CL    0  -0.097  -2.6835   0.0612   1.4906
 TCZ  H2   H   HCR6  0   0.308   2.2028   0.0024  -1.1990
 TCZ  H4   H   HCR6  0   0.308  -0.0202   0.0256   2.4776
 TCZ  H6   H   HCR6  0   0.308  -2.0898   0.0594  -1.2856

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
 TCZ  C1  C2   aromatic  1.386  0.020  1.386
 TCZ  C1  C6   aromatic  1.386  0.020  1.386
 TCZ  C1  CL1  single    1.726  0.020  1.726
 TCZ  C2  C3   aromatic  1.386  0.020  1.386
 TCZ  C2  H2   single    0.930  0.020  1.080
 TCZ  C3  C4   aromatic  1.386  0.020  1.386
 TCZ  C3  CL3  single    1.726  0.020  1.726
 TCZ  C4  C5   aromatic  1.386  0.020  1.386
 TCZ  C4  H4   single    0.930  0.020  1.080
 TCZ  C5  C6   aromatic  1.386  0.020  1.386
 TCZ  C5  CL5  single    1.726  0.020  1.726
 TCZ  C6  H6   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
 TCZ  CL1  C1  C6  118.98  3.000
 TCZ  CL1  C1  C2  119.04  3.000
 TCZ  C6   C1  C2  121.98  3.000
 TCZ  H2   C2  C3  121.06  3.000
 TCZ  H2   C2  C1  120.98  3.000
 TCZ  C3   C2  C1  117.97  3.000
 TCZ  CL3  C3  C4  118.97  3.000
 TCZ  CL3  C3  C2  118.98  3.000
 TCZ  C4   C3  C2  122.05  3.000
 TCZ  H4   C4  C5  121.00  3.000
 TCZ  H4   C4  C3  121.02  3.000
 TCZ  C5   C4  C3  117.98  3.000
 TCZ  CL5  C5  C6  118.99  3.000
 TCZ  CL5  C5  C4  119.05  3.000
 TCZ  C6   C5  C4  121.96  3.000
 TCZ  H6   C6  C5  121.01  3.000
 TCZ  H6   C6  C1  120.92  3.000
 TCZ  C5   C6  C1  118.07  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
 TCZ  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 TCZ  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 TCZ  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 TCZ  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 TCZ  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 TCZ  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 TCZ  CONST_07  CL3  C3  C2  C1  180.00  0.0  0
 TCZ  CONST_08  CL5  C5  C6  C1  180.00  0.0  0
 TCZ  CONST_09  CL1  C1  C2  C3  180.00  0.0  0
 TCZ  CONST_10  CL5  C5  C4  C3  180.00  0.0  0
 TCZ  CONST_11  CL3  C3  C4  C5  180.00  0.0  0
 TCZ  CONST_12  CL1  C1  C6  C5  180.00  0.0  0
 TCZ  CONST_13  H6   C6  C1  C2  180.00  0.0  0
 TCZ  CONST_14  H4   C4  C3  C2  180.00  0.0  0
 TCZ  CONST_15  H2   C2  C3  C4  180.00  0.0  0

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
 TCZ  plan-1  C1   0.020
 TCZ  plan-1  C2   0.020
 TCZ  plan-1  C3   0.020
 TCZ  plan-1  C4   0.020
 TCZ  plan-1  C5   0.020
 TCZ  plan-1  C6   0.020
 TCZ  plan-1  CL1  0.020
 TCZ  plan-1  CL3  0.020
 TCZ  plan-1  CL5  0.020
 TCZ  plan-1  H2   0.020
 TCZ  plan-1  H4   0.020
 TCZ  plan-1  H6   0.020

