# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:17:17 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 3-chlorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(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
 3BZ  3BZ  '3-chlorobenzoic acid     '  ligand  14  10  .  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_3BZ
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
 3BZ  CL3  CL  CL     0  -0.142  -2.8592  -0.8805   0.0254
 3BZ  C3   C   CR6    0  -0.022  -1.4073   0.0768  -0.0002
 3BZ  C4   C   CR16   0  -0.225  -1.5113   1.4590  -0.0238
 3BZ  C5   C   CR16   0  -0.251  -0.3432   2.2087  -0.0431
 3BZ  C6   C   CR16   0  -0.282   0.8960   1.5845  -0.0395
 3BZ  C2   C   CR16   0  -0.255  -0.1776  -0.5597   0.0037
 3BZ  C1   C   CR6    0  -0.104   0.9913   0.1961  -0.0163
 3BZ  C    C   C      0   0.406   2.3519  -0.4971  -0.0135
 3BZ  O2   O   O      0  -0.589   3.3498   0.2464  -0.0302
 3BZ  O1   O   OC    -1  -0.589   2.3404  -1.7418   0.0045
 3BZ  H4   H   HCR6   0   0.276  -2.4792   1.9418  -0.0270
 3BZ  H5   H   HCR6   0   0.261  -0.4082   3.2889  -0.0610
 3BZ  H6   H   HCR6   0   0.250   1.7986   2.1797  -0.0542
 3BZ  H2   H   HCR6   0   0.265  -0.1181  -1.6394   0.0221

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
 3BZ  CL3  C3  single    1.739  0.020  1.739
 3BZ  C3   C4  aromatic  1.386  0.020  1.386
 3BZ  C3   C2  aromatic  1.385  0.020  1.385
 3BZ  C4   C5  aromatic  1.388  0.020  1.388
 3BZ  C5   C6  aromatic  1.388  0.020  1.388
 3BZ  C6   C1  aromatic  1.392  0.020  1.392
 3BZ  C2   C1  aromatic  1.392  0.020  1.392
 3BZ  C1   C   single    1.527  0.020  1.527
 3BZ  C    O2  deloc     1.245  0.020  1.245
 3BZ  C    O1  deloc     1.245  0.020  1.245
 3BZ  C4   H4  single    0.930  0.020  1.080
 3BZ  C5   H5  single    0.930  0.020  1.080
 3BZ  C6   H6  single    0.930  0.020  1.080
 3BZ  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
 3BZ  C2  C3  C4   121.67  3.000
 3BZ  C2  C3  CL3  119.23  3.000
 3BZ  C4  C3  CL3  119.10  3.000
 3BZ  H4  C4  C5   120.79  3.000
 3BZ  H4  C4  C3   120.81  3.000
 3BZ  C5  C4  C3   118.40  3.000
 3BZ  H5  C5  C6   120.18  3.000
 3BZ  H5  C5  C4   119.26  3.000
 3BZ  C6  C5  C4   120.57  3.000
 3BZ  H6  C6  C1   119.49  3.000
 3BZ  H6  C6  C5   119.85  3.000
 3BZ  C1  C6  C5   120.66  3.000
 3BZ  H2  C2  C1   119.74  3.000
 3BZ  H2  C2  C3   120.52  3.000
 3BZ  C1  C2  C3   119.75  3.000
 3BZ  C   C1  C2   120.11  3.000
 3BZ  C   C1  C6   120.92  3.000
 3BZ  C2  C1  C6   118.96  3.000
 3BZ  O1  C   O2   127.22  3.000
 3BZ  O1  C   C1   116.47  3.000
 3BZ  O2  C   C1   116.31  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
 3BZ  CONST_01  C6  C5  C4  C3     0.00   0.0  0
 3BZ  CONST_02  C6  C1  C2  C3     0.00   0.0  0
 3BZ  CONST_03  C1  C2  C3  C4     0.00   0.0  0
 3BZ  CONST_04  C1  C6  C5  C4     0.00   0.0  0
 3BZ  CONST_05  C2  C3  C4  C5     0.00   0.0  0
 3BZ  CONST_06  C2  C1  C6  C5     0.00   0.0  0
 3BZ  CONST_07  C5  C4  C3  CL3  180.00   0.0  0
 3BZ  CONST_08  C1  C2  C3  CL3  180.00   0.0  0
 3BZ  CONST_09  C   C1  C2  C3   180.00   0.0  0
 3BZ  CONST_10  C   C1  C6  C5   180.00   0.0  0
 3BZ  CONST_11  H5  C5  C4  C3   180.00   0.0  0
 3BZ  CONST_12  H2  C2  C3  C4   180.00   0.0  0
 3BZ  CONST_13  H6  C6  C5  C4   180.00   0.0  0
 3BZ  CONST_14  H4  C4  C5  C6   180.00   0.0  0
 3BZ  Var_01    O2  C   C1  C6     0.14  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
 3BZ  plan-1  CL3  0.020
 3BZ  plan-1  C3   0.020
 3BZ  plan-1  C4   0.020
 3BZ  plan-1  C5   0.020
 3BZ  plan-1  C6   0.020
 3BZ  plan-1  C2   0.020
 3BZ  plan-1  C1   0.020
 3BZ  plan-1  C    0.020
 3BZ  plan-1  H4   0.020
 3BZ  plan-1  H5   0.020
 3BZ  plan-1  H6   0.020
 3BZ  plan-1  H2   0.020
 3BZ  plan-2  C1   0.020
 3BZ  plan-2  C    0.020
 3BZ  plan-2  O2   0.020
 3BZ  plan-2  O1   0.020

