# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:56:25 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 3,4-dichlorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Cl)c(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
 34Z  34Z  '3,4-dichlorobenzoic acid '  ligand  15  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_34Z
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
 34Z  CL4  CL  CL    0  -0.077  -2.8906   1.0362  -0.0370
 34Z  C4   C   CR6   0   0.002  -1.2046   0.7150  -0.0257
 34Z  C5   C   CR16  0  -0.201  -0.3071   1.7730  -0.0009
 34Z  C6   C   CR16  0  -0.255   1.0523   1.5242   0.0107
 34Z  C3   C   CR6   0   0.024  -0.7340  -0.5945  -0.0412
 34Z  CL3  CL  CL    0  -0.084  -1.8323  -1.9187  -0.0735
 34Z  C2   C   CR16  0  -0.222   0.6280  -0.8439  -0.0303
 34Z  C1   C   CR6   0  -0.081   1.5279   0.2163  -0.0040
 34Z  C    C   C     0   0.545   2.9974  -0.0036   0.0092
 34Z  O2   O   O     0  -0.431   3.8022   0.8951   0.0246
 34Z  O1   O   OH1   0  -0.590   3.3273  -1.2847   0.0023
 34Z  H5   H   HCR6  0   0.298  -0.6761   2.7892   0.0113
 34Z  H6   H   HCR6  0   0.284   1.7416   2.3565   0.0312
 34Z  H2   H   HCR6  0   0.297   0.9708  -1.8689  -0.0423
 34Z  H1   H   HOH1  0   0.493   4.2916  -1.3817   0.0117

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
 34Z  CL4  C4   single    1.716  0.020  1.716
 34Z  C4   C5   aromatic  1.388  0.020  1.388
 34Z  C4   C3   aromatic  1.392  0.020  1.392
 34Z  C5   C6   aromatic  1.382  0.020  1.382
 34Z  C6   C1   aromatic  1.392  0.020  1.392
 34Z  C3   CL3  single    1.721  0.020  1.721
 34Z  C3   C2   aromatic  1.385  0.020  1.385
 34Z  C2   C1   aromatic  1.391  0.020  1.391
 34Z  C1   C    single    1.486  0.020  1.486
 34Z  C    O2   double    1.207  0.020  1.207
 34Z  C    O1   single    1.323  0.020  1.323
 34Z  C5   H5   single    0.930  0.020  1.080
 34Z  C6   H6   single    0.930  0.020  1.080
 34Z  C2   H2   single    0.930  0.020  1.080
 34Z  O1   H1   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
 34Z  C3   C4  C5   119.93  3.000
 34Z  C3   C4  CL4  120.54  3.000
 34Z  C5   C4  CL4  119.52  3.000
 34Z  H5   C5  C6   120.32  3.000
 34Z  H5   C5  C4   119.74  3.000
 34Z  C6   C5  C4   119.94  3.000
 34Z  H6   C6  C1   120.39  3.000
 34Z  H6   C6  C5   119.26  3.000
 34Z  C1   C6  C5   120.35  3.000
 34Z  C2   C3  CL3  119.30  3.000
 34Z  C2   C3  C4   120.13  3.000
 34Z  CL3  C3  C4   120.57  3.000
 34Z  H2   C2  C1   121.19  3.000
 34Z  H2   C2  C3   118.86  3.000
 34Z  C1   C2  C3   119.95  3.000
 34Z  C    C1  C2   121.81  3.000
 34Z  C    C1  C6   118.49  3.000
 34Z  C2   C1  C6   119.70  3.000
 34Z  O1   C   O2   123.71  3.000
 34Z  O1   C   C1   112.95  3.000
 34Z  O2   C   C1   123.34  3.000
 34Z  H1   O1  C    110.18  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
 34Z  CONST_01  C1   C6  C5  C4     0.00   0.0  0
 34Z  CONST_02  C1   C2  C3  C4     0.00   0.0  0
 34Z  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 34Z  CONST_04  C2   C1  C6  C5     0.00   0.0  0
 34Z  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 34Z  CONST_06  C3   C2  C1  C6     0.00   0.0  0
 34Z  CONST_07  C6   C5  C4  CL4  180.00   0.0  0
 34Z  CONST_08  C2   C3  C4  CL4  180.00   0.0  0
 34Z  CONST_09  CL3  C3  C4  C5   180.00   0.0  0
 34Z  CONST_10  C    C1  C6  C5   180.00   0.0  0
 34Z  CONST_11  C    C1  C2  C3   180.00   0.0  0
 34Z  CONST_12  C1   C2  C3  CL3  180.00   0.0  0
 34Z  CONST_13  H6   C6  C5  C4   180.00   0.0  0
 34Z  CONST_14  H2   C2  C3  C4   180.00   0.0  0
 34Z  CONST_15  H5   C5  C4  C3   180.00   0.0  0
 34Z  CONST_16  H1   O1  C   C1   180.00   0.0  0
 34Z  Var_01    O2   C   C1  C6    -0.42  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
 34Z  plan-1  CL4  0.020
 34Z  plan-1  C4   0.020
 34Z  plan-1  C5   0.020
 34Z  plan-1  C6   0.020
 34Z  plan-1  C3   0.020
 34Z  plan-1  CL3  0.020
 34Z  plan-1  C2   0.020
 34Z  plan-1  C1   0.020
 34Z  plan-1  C    0.020
 34Z  plan-1  H5   0.020
 34Z  plan-1  H6   0.020
 34Z  plan-1  H2   0.020
 34Z  plan-2  C1   0.020
 34Z  plan-2  C    0.020
 34Z  plan-2  O2   0.020
 34Z  plan-2  O1   0.020
 34Z  plan-2  H1   0.020

