# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 11:00:08 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: chlorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1
#
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
 8CL  8CL  'chlorobenzene            '  ligand  12  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8CL
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
 8CL  CL6  CL  CL    0  -0.133  -2.1528  -0.0167  -0.0022
 8CL  C1   C   CR6   0  -0.035  -0.4172  -0.0069   0.0206
 8CL  C2   C   CR16  0  -0.214   0.2673  -1.2126   0.0196
 8CL  C3   C   CR16  0  -0.258   1.6557  -1.1965   0.0371
 8CL  C4   C   CR16  0  -0.246   2.3451   0.0084   0.0557
 8CL  C5   C   CR16  0  -0.258   1.6419   1.2057   0.0568
 8CL  C6   C   CR16  0  -0.214   0.2538   1.2066   0.0388
 8CL  H2   H   HCR6  0   0.279  -0.2711  -2.1506   0.0048
 8CL  H3   H   HCR6  0   0.268   2.1964  -2.1337   0.0361
 8CL  H4   H   HCR6  0   0.264   3.4267   0.0148   0.0687
 8CL  H5   H   HCR6  0   0.268   2.1727   2.1485   0.0719
 8CL  H6   H   HCR6  0   0.279  -0.2956   2.1384   0.0388

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
 8CL  CL6  C1  single    1.736  0.020  1.736
 8CL  C2   C1  aromatic  1.386  0.020  1.386
 8CL  C1   C6  aromatic  1.387  0.020  1.387
 8CL  C2   C3  aromatic  1.389  0.020  1.389
 8CL  C2   H2  single    0.930  0.020  1.080
 8CL  C3   C4  aromatic  1.388  0.020  1.388
 8CL  C3   H3  single    0.930  0.020  1.080
 8CL  C4   C5  aromatic  1.389  0.020  1.389
 8CL  C4   H4  single    0.930  0.020  1.080
 8CL  C6   C5  aromatic  1.388  0.020  1.388
 8CL  C5   H5  single    0.930  0.020  1.080
 8CL  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
 8CL  C6  C1  C2   121.48  3.000
 8CL  C6  C1  CL6  119.27  3.000
 8CL  C2  C1  CL6  119.25  3.000
 8CL  H2  C2  C3   120.53  3.000
 8CL  H2  C2  C1   120.56  3.000
 8CL  C3  C2  C1   118.92  3.000
 8CL  H3  C3  C4   120.24  3.000
 8CL  H3  C3  C2   119.31  3.000
 8CL  C4  C3  C2   120.45  3.000
 8CL  H4  C4  C5   120.09  3.000
 8CL  H4  C4  C3   120.12  3.000
 8CL  C5  C4  C3   119.79  3.000
 8CL  H5  C5  C6   119.35  3.000
 8CL  H5  C5  C4   120.19  3.000
 8CL  C6  C5  C4   120.46  3.000
 8CL  H6  C6  C5   120.56  3.000
 8CL  H6  C6  C1   120.54  3.000
 8CL  C5  C6  C1   118.91  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
 8CL  CONST_01  C4  C3  C2  C1     0.00  0.0  0
 8CL  CONST_02  C4  C5  C6  C1     0.00  0.0  0
 8CL  CONST_03  C5  C6  C1  C2     0.00  0.0  0
 8CL  CONST_04  C5  C4  C3  C2     0.00  0.0  0
 8CL  CONST_05  C6  C1  C2  C3     0.00  0.0  0
 8CL  CONST_06  C6  C5  C4  C3     0.00  0.0  0
 8CL  CONST_07  C3  C2  C1  CL6  180.00  0.0  0
 8CL  CONST_08  C5  C6  C1  CL6  180.00  0.0  0
 8CL  CONST_09  H3  C3  C2  C1   180.00  0.0  0
 8CL  CONST_10  H5  C5  C6  C1   180.00  0.0  0
 8CL  CONST_11  H6  C6  C1  C2   180.00  0.0  0
 8CL  CONST_12  H4  C4  C3  C2   180.00  0.0  0
 8CL  CONST_13  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
 8CL  plan-1  CL6  0.020
 8CL  plan-1  C1   0.020
 8CL  plan-1  C2   0.020
 8CL  plan-1  C3   0.020
 8CL  plan-1  C4   0.020
 8CL  plan-1  C5   0.020
 8CL  plan-1  C6   0.020
 8CL  plan-1  H2   0.020
 8CL  plan-1  H3   0.020
 8CL  plan-1  H4   0.020
 8CL  plan-1  H5   0.020
 8CL  plan-1  H6   0.020

