# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:34:59 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-chloro-2-(1H-imidazol-1-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cl)ccc1n2ccnc2
#
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
 6AV  6AV  5-chloro-2-(1H-imidazol-1-yl)aniline  ligand  21  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6AV
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
 6AV  N1  N   NR5   0  -0.506   1.8904   0.2743   0.0975
 6AV  C2  C   CR6   0  -0.029  -2.2703   0.1329   0.1009
 6AV  C3  C   CR16  0  -0.258  -1.6393   1.2551   0.6168
 6AV  C4  C   CR16  0  -0.276  -0.2546   1.2805   0.5950
 6AV  C6  C   CR15  0  -0.123   2.7198   0.3866  -0.9911
 6AV  C7  C   CR15  0  -0.203   3.9830   0.4271  -0.4804
 6AV  C8  C   CR15  0   0.088   2.6847   0.2521   1.1969
 6AV  CL  CL  CL    0  -0.125  -4.0023   0.0639   0.1053
 6AV  C1  C   CR16  0  -0.295  -1.5670  -0.9386  -0.4136
 6AV  C5  C   CR6   0   0.239   0.4756   0.2187   0.0877
 6AV  C   C   CR6   0   0.315  -0.1664  -0.9200  -0.4272
 6AV  N   N   NH2   0  -0.850   0.5389  -1.9579  -0.9679
 6AV  N2  N   N     0  -0.445   3.9480   0.3425   0.8846
 6AV  H1  H   HCR6  0   0.278  -2.2028   2.0857   1.0159
 6AV  H2  H   HCR6  0   0.281   0.2720   2.1448   0.9787
 6AV  H3  H   HCR5  0   0.295   2.3417   0.4383  -1.9982
 6AV  H4  H   HCR5  0   0.256   4.9114   0.5160  -1.0232
 6AV  H5  H   HCR5  0   0.286   2.2747   0.1617   2.1918
 6AV  H6  H   HCR6  0   0.287  -2.0911  -1.8029  -0.8011
 6AV  H7  H   HNH2  0   0.390   1.4878  -2.0901  -0.6571
 6AV  H8  H   HNH2  0   0.395   0.0415  -2.8265  -1.0771

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
 6AV  N2  C7  aromatic  1.368  0.020  1.368
 6AV  N2  C8  aromatic  1.305  0.020  1.305
 6AV  C4  C3  aromatic  1.385  0.020  1.385
 6AV  C4  C5  aromatic  1.385  0.020  1.385
 6AV  C7  C6  aromatic  1.363  0.020  1.363
 6AV  C8  N1  aromatic  1.357  0.020  1.357
 6AV  C3  C2  aromatic  1.387  0.020  1.387
 6AV  C6  N1  aromatic  1.373  0.020  1.373
 6AV  N1  C5  single    1.416  0.020  1.416
 6AV  C5  C   aromatic  1.405  0.020  1.405
 6AV  C2  CL  single    1.733  0.020  1.733
 6AV  C2  C1  aromatic  1.381  0.020  1.381
 6AV  C   C1  aromatic  1.401  0.020  1.401
 6AV  C   N   single    1.366  0.020  1.366
 6AV  C3  H1  single    0.930  0.020  1.080
 6AV  C4  H2  single    0.930  0.020  1.080
 6AV  C6  H3  single    0.930  0.020  1.080
 6AV  C7  H4  single    0.930  0.020  1.080
 6AV  C8  H5  single    0.930  0.020  1.080
 6AV  C1  H6  single    0.930  0.020  1.080
 6AV  N   H7  single    0.890  0.020  1.040
 6AV  N   H8  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
 6AV  C5  N1  C8  126.15  3.000
 6AV  C5  N1  C6  126.96  3.000
 6AV  C8  N1  C6  106.87  3.000
 6AV  C1  C2  CL  118.61  3.000
 6AV  C1  C2  C3  122.32  3.000
 6AV  CL  C2  C3  119.07  3.000
 6AV  H1  C3  C4  120.88  3.000
 6AV  H1  C3  C2  121.49  3.000
 6AV  C4  C3  C2  117.63  3.000
 6AV  H2  C4  C5  119.05  3.000
 6AV  H2  C4  C3  119.69  3.000
 6AV  C5  C4  C3  121.25  3.000
 6AV  H3  C6  C7  132.40  3.000
 6AV  H3  C6  N1  122.22  3.000
 6AV  C7  C6  N1  105.38  3.000
 6AV  H4  C7  N2  121.94  3.000
 6AV  H4  C7  C6  127.68  3.000
 6AV  N2  C7  C6  110.38  3.000
 6AV  H5  C8  N2  126.44  3.000
 6AV  H5  C8  N1  121.73  3.000
 6AV  N2  C8  N1  111.83  3.000
 6AV  H6  C1  C   119.42  3.000
 6AV  H6  C1  C2  120.42  3.000
 6AV  C   C1  C2  120.16  3.000
 6AV  C   C5  C4  120.98  3.000
 6AV  C   C5  N1  119.40  3.000
 6AV  C4  C5  N1  119.61  3.000
 6AV  N   C   C5  121.65  3.000
 6AV  N   C   C1  120.65  3.000
 6AV  C5  C   C1  117.65  3.000
 6AV  H8  N   H7  112.69  3.000
 6AV  H8  N   C   116.31  3.000
 6AV  H7  N   C   117.64  3.000
 6AV  C8  N2  C7  105.54  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
 6AV  CONST_01  C7  N2  C8  N1    0.00  0.0  0
 6AV  CONST_02  N2  C7  C6  N1    0.00  0.0  0
 6AV  CONST_03  C3  C4  C5  N1  180.00  0.0  0
 6AV  CONST_04  C1  C   C5  N1  180.00  0.0  0
 6AV  CONST_05  C5  C4  C3  C2    0.00  0.0  0
 6AV  CONST_06  C5  C   C1  C2    0.00  0.0  0
 6AV  CONST_07  C   C5  C4  C3    0.00  0.0  0
 6AV  CONST_08  C   C1  C2  C3    0.00  0.0  0
 6AV  CONST_09  C1  C2  C3  C4    0.00  0.0  0
 6AV  CONST_12  C1  C   C5  C4    0.00  0.0  0
 6AV  CONST_13  C8  N2  C7  C6    0.00  0.0  0
 6AV  CONST_14  N2  C8  N1  C6    0.00  0.0  0
 6AV  CONST_16  C8  N1  C6  C7    0.00  0.0  0
 6AV  CONST_17  C5  N1  C6  C7  180.00  0.0  0
 6AV  CONST_19  N2  C8  N1  C5  180.00  0.0  0
 6AV  CONST_20  N   C   C5  N1    0.00  0.0  0
 6AV  CONST_21  N   C   C1  C2  180.00  0.0  0
 6AV  CONST_22  CL  C2  C3  C4  180.00  0.0  0
 6AV  CONST_23  N   C   C5  C4  180.00  0.0  0
 6AV  CONST_24  C   C1  C2  CL  180.00  0.0  0
 6AV  CONST_25  H4  C7  C6  N1  180.00  0.0  0
 6AV  CONST_26  H2  C4  C5  N1    0.00  0.0  0
 6AV  CONST_27  H6  C1  C2  C3  180.00  0.0  0
 6AV  CONST_28  H5  C8  N1  C6  180.00  0.0  0
 6AV  CONST_29  H3  C6  N1  C8  180.00  0.0  0
 6AV  CONST_30  H1  C3  C2  C1  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
 6AV  plan-1  N1  0.020
 6AV  plan-1  C6  0.020
 6AV  plan-1  C7  0.020
 6AV  plan-1  C8  0.020
 6AV  plan-1  C5  0.020
 6AV  plan-1  N2  0.020
 6AV  plan-1  H3  0.020
 6AV  plan-1  H4  0.020
 6AV  plan-1  H5  0.020
 6AV  plan-2  N1  0.020
 6AV  plan-2  C2  0.020
 6AV  plan-2  C3  0.020
 6AV  plan-2  C4  0.020
 6AV  plan-2  CL  0.020
 6AV  plan-2  C1  0.020
 6AV  plan-2  C5  0.020
 6AV  plan-2  C   0.020
 6AV  plan-2  N   0.020
 6AV  plan-2  H1  0.020
 6AV  plan-2  H2  0.020
 6AV  plan-2  H6  0.020
 6AV  plan-3  C   0.020
 6AV  plan-3  N   0.020
 6AV  plan-3  H7  0.020
 6AV  plan-3  H8  0.020

