# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:28:45 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-chlorobenzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Cl)cc1N
#
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
 4JJ  4JJ  4-chlorobenzene-1,2-diamine  ligand  16  9  .  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_4JJ
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
 4JJ  C1  C   CR16  0  -0.332   0.7495   1.5711   0.0631
 4JJ  C2  C   CR16  0  -0.247  -0.6267   1.3682   0.0411
 4JJ  C3  C   CR6   0  -0.056  -1.0999   0.0735  -0.0298
 4JJ  C4  C   CR16  0  -0.291  -0.2331  -1.0109  -0.0512
 4JJ  C5  C   CR6   0   0.248   1.1418  -0.8076  -0.0167
 4JJ  CL  CL  CL    0  -0.154  -2.8149  -0.2170  -0.0780
 4JJ  N1  N   NH2   0  -0.857   2.0412  -1.8635  -0.0756
 4JJ  C   C   CR6   0   0.241   1.6461   0.5110   0.0257
 4JJ  N   N   NH2   0  -0.855   3.0231   0.6983   0.0809
 4JJ  H1  H   HCR6  0   0.261   1.1311   2.5849   0.0997
 4JJ  H2  H   HCR6  0   0.267  -1.3030   2.2111   0.0644
 4JJ  H3  H   HCR6  0   0.273  -0.6226  -2.0212  -0.0855
 4JJ  H4  H   HNH2  0   0.379   1.6195  -2.7702   0.0571
 4JJ  H5  H   HNH2  0   0.375   2.8355  -1.7597   0.5409
 4JJ  H6  H   HNH2  0   0.372   3.5411   0.0914  -0.5400
 4JJ  H7  H   HNH2  0   0.377   3.3061   1.6549  -0.0703

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
 4JJ  N1  C5  single    1.388  0.020  1.388
 4JJ  C5  C4  aromatic  1.390  0.020  1.390
 4JJ  C5  C   aromatic  1.412  0.020  1.412
 4JJ  C4  C3  aromatic  1.388  0.020  1.388
 4JJ  N   C   single    1.391  0.020  1.391
 4JJ  C   C1  aromatic  1.389  0.020  1.389
 4JJ  C3  CL  single    1.740  0.020  1.740
 4JJ  C3  C2  aromatic  1.380  0.020  1.380
 4JJ  C1  C2  aromatic  1.391  0.020  1.391
 4JJ  C1  H1  single    0.930  0.020  1.080
 4JJ  C2  H2  single    0.930  0.020  1.080
 4JJ  C4  H3  single    0.930  0.020  1.080
 4JJ  N1  H4  single    0.890  0.020  1.040
 4JJ  N1  H5  single    0.890  0.020  1.040
 4JJ  N   H6  single    0.890  0.020  1.040
 4JJ  N   H7  single    0.890  0.020  1.040

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
 4JJ  H1  C1  C   119.18  3.000
 4JJ  H1  C1  C2  119.03  3.000
 4JJ  C   C1  C2  121.79  3.000
 4JJ  H2  C2  C3  121.20  3.000
 4JJ  H2  C2  C1  120.32  3.000
 4JJ  C3  C2  C1  118.47  3.000
 4JJ  CL  C3  C4  118.98  3.000
 4JJ  CL  C3  C2  119.73  3.000
 4JJ  C4  C3  C2  121.29  3.000
 4JJ  H3  C4  C5  119.52  3.000
 4JJ  H3  C4  C3  120.29  3.000
 4JJ  C5  C4  C3  120.19  3.000
 4JJ  C   C5  N1  118.68  3.000
 4JJ  C   C5  C4  119.37  3.000
 4JJ  N1  C5  C4  121.90  3.000
 4JJ  H5  N1  H4  109.91  3.000
 4JJ  H5  N1  C5  113.90  3.000
 4JJ  H4  N1  C5  114.03  3.000
 4JJ  N   C   C5  118.72  3.000
 4JJ  N   C   C1  122.37  3.000
 4JJ  C5  C   C1  118.87  3.000
 4JJ  H7  N   H6  109.48  3.000
 4JJ  H7  N   C   113.54  3.000
 4JJ  H6  N   C   113.71  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
 4JJ  CONST_01  C4  C5  C   C1    0.00  0.0  0
 4JJ  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 4JJ  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 4JJ  CONST_04  C5  C   C1  C2    0.00  0.0  0
 4JJ  CONST_05  C   C5  C4  C3    0.00  0.0  0
 4JJ  CONST_06  C   C1  C2  C3    0.00  0.0  0
 4JJ  CONST_07  N1  C5  C   C1  180.00  0.0  0
 4JJ  CONST_08  CL  C3  C2  C1  180.00  0.0  0
 4JJ  CONST_09  N   C   C1  C2  180.00  0.0  0
 4JJ  CONST_10  N1  C5  C4  C3  180.00  0.0  0
 4JJ  CONST_11  N   C   C5  C4  180.00  0.0  0
 4JJ  CONST_12  CL  C3  C4  C5  180.00  0.0  0
 4JJ  CONST_13  H3  C4  C3  C2  180.00  0.0  0
 4JJ  CONST_14  H1  C1  C2  C3  180.00  0.0  0
 4JJ  CONST_15  H2  C2  C3  C4  180.00  0.0  0
 4JJ  CONST_17  H7  N   C   C1    0.00  0.0  0
 4JJ  CONST_18  H4  N1  C5  C4    0.00  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
 4JJ  plan-1  C1  0.020
 4JJ  plan-1  C2  0.020
 4JJ  plan-1  C3  0.020
 4JJ  plan-1  C4  0.020
 4JJ  plan-1  C5  0.020
 4JJ  plan-1  CL  0.020
 4JJ  plan-1  N1  0.020
 4JJ  plan-1  C   0.020
 4JJ  plan-1  N   0.020
 4JJ  plan-1  H1  0.020
 4JJ  plan-1  H2  0.020
 4JJ  plan-1  H3  0.020
 4JJ  plan-2  C5  0.020
 4JJ  plan-2  N1  0.020
 4JJ  plan-2  H4  0.020
 4JJ  plan-2  H5  0.020
 4JJ  plan-3  C   0.020
 4JJ  plan-3  N   0.020
 4JJ  plan-3  H6  0.020
 4JJ  plan-3  H7  0.020

