# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:11:27 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-(4-bromophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)n2ccnc2
#
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
 6AR  6AR  1-(4-bromophenyl)-1H-imidazole  ligand  19  12  .  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_6AR
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
 6AR  BR   BR  BR    0  -0.035  -3.2718   0.0318  -0.0239
 6AR  C02  C   CR6   0  -0.118  -1.3862   0.0102  -0.0072
 6AR  C03  C   CR16  0  -0.219  -0.6864   1.1773  -0.2748
 6AR  C04  C   CR16  0  -0.294   0.6994   1.1556  -0.2727
 6AR  C05  C   CR6   0   0.369   1.3775  -0.0221   0.0163
 6AR  C06  C   CR16  0  -0.292   0.6672  -1.1846   0.2886
 6AR  C07  C   CR16  0  -0.219  -0.7183  -1.1736   0.2697
 6AR  N08  N   NR5   0  -0.527   2.7853  -0.0376   0.0312
 6AR  C09  C   CR15  0  -0.114   3.6019  -1.0523  -0.4038
 6AR  C10  C   CR15  0  -0.212   4.8726  -0.6173  -0.1792
 6AR  N11  N   N     0  -0.444   4.8566   0.6289   0.3859
 6AR  C12  C   CR15  0   0.091   3.5979   0.9469   0.4972
 6AR  H1   H   HCR6  0   0.289  -1.2016   2.1003  -0.5024
 6AR  H2   H   HCR6  0   0.291   1.2418   2.0602  -0.5142
 6AR  H3   H   HCR6  0   0.291   1.1848  -2.1026   0.5348
 6AR  H4   H   HCR6  0   0.289  -1.2586  -2.0847   0.4865
 6AR  H5   H   HCR5  0   0.302   3.2169  -1.9555  -0.8455
 6AR  H6   H   HCR5  0   0.260   5.7937  -1.1343  -0.3987
 6AR  H7   H   HCR5  0   0.292   3.2083   1.8584   0.9242

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
 6AR  C12  N11  aromatic  1.303  0.020  1.303
 6AR  C12  N08  aromatic  1.359  0.020  1.359
 6AR  N11  C10  aromatic  1.368  0.020  1.368
 6AR  C06  C07  aromatic  1.386  0.020  1.386
 6AR  C06  C05  aromatic  1.389  0.020  1.389
 6AR  C07  C02  aromatic  1.387  0.020  1.387
 6AR  N08  C05  single    1.408  0.020  1.408
 6AR  N08  C09  aromatic  1.373  0.020  1.373
 6AR  C05  C04  aromatic  1.389  0.020  1.389
 6AR  C10  C09  aromatic  1.362  0.020  1.362
 6AR  C02  BR   single    1.886  0.020  1.886
 6AR  C02  C03  aromatic  1.387  0.020  1.387
 6AR  C04  C03  aromatic  1.386  0.020  1.386
 6AR  C03  H1   single    0.930  0.020  1.080
 6AR  C04  H2   single    0.930  0.020  1.080
 6AR  C06  H3   single    0.930  0.020  1.080
 6AR  C07  H4   single    0.930  0.020  1.080
 6AR  C09  H5   single    0.930  0.020  1.080
 6AR  C10  H6   single    0.930  0.020  1.080
 6AR  C12  H7   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
 6AR  C07  C02  C03  120.91  3.000
 6AR  C03  C02  BR   119.55  3.000
 6AR  C07  C02  BR   119.54  3.000
 6AR  H1   C03  C04  119.35  3.000
 6AR  H1   C03  C02  121.23  3.000
 6AR  C04  C03  C02  119.41  3.000
 6AR  H2   C04  C05  120.69  3.000
 6AR  H2   C04  C03  119.20  3.000
 6AR  C05  C04  C03  120.10  3.000
 6AR  N08  C05  C06  119.99  3.000
 6AR  N08  C05  C04  119.97  3.000
 6AR  C06  C05  C04  120.04  3.000
 6AR  H3   C06  C07  119.21  3.000
 6AR  H3   C06  C05  120.66  3.000
 6AR  C07  C06  C05  120.12  3.000
 6AR  H4   C07  C06  119.35  3.000
 6AR  H4   C07  C02  121.24  3.000
 6AR  C06  C07  C02  119.41  3.000
 6AR  C12  N08  C09  106.76  3.000
 6AR  C09  N08  C05  126.83  3.000
 6AR  C12  N08  C05  126.41  3.000
 6AR  H5   C09  C10  132.01  3.000
 6AR  H5   C09  N08  122.49  3.000
 6AR  C10  C09  N08  105.47  3.000
 6AR  H6   C10  N11  122.03  3.000
 6AR  H6   C10  C09  127.60  3.000
 6AR  N11  C10  C09  110.37  3.000
 6AR  C12  N11  C10  105.60  3.000
 6AR  H7   C12  N11  126.06  3.000
 6AR  H7   C12  N08  122.12  3.000
 6AR  N11  C12  N08  111.81  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
 6AR  CONST_01  C05  C06  C07  C02    0.00  0.0  0
 6AR  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 6AR  CONST_03  C06  C07  C02  C03    0.00  0.0  0
 6AR  CONST_04  C06  C05  C04  C03    0.00  0.0  0
 6AR  CONST_05  N08  C05  C04  C03  180.00  0.0  0
 6AR  CONST_06  C07  C06  C05  C04    0.00  0.0  0
 6AR  CONST_09  C07  C02  C03  C04    0.00  0.0  0
 6AR  CONST_10  N11  C12  N08  C05  180.00  0.0  0
 6AR  CONST_11  C10  C09  N08  C05  180.00  0.0  0
 6AR  CONST_14  N08  C05  C06  C07  180.00  0.0  0
 6AR  CONST_15  C10  N11  C12  N08    0.00  0.0  0
 6AR  CONST_16  N11  C10  C09  N08    0.00  0.0  0
 6AR  CONST_17  N11  C12  N08  C09    0.00  0.0  0
 6AR  CONST_18  C12  N11  C10  C09    0.00  0.0  0
 6AR  CONST_19  C12  N08  C09  C10    0.00  0.0  0
 6AR  CONST_20  C06  C07  C02  BR   180.00  0.0  0
 6AR  CONST_21  C04  C03  C02  BR   180.00  0.0  0
 6AR  CONST_22  H3   C06  C07  C02  180.00  0.0  0
 6AR  CONST_23  H2   C04  C03  C02  180.00  0.0  0
 6AR  CONST_24  H4   C07  C02  C03  180.00  0.0  0
 6AR  CONST_25  H7   C12  N08  C05    0.00  0.0  0
 6AR  CONST_26  H5   C09  N08  C05    0.00  0.0  0
 6AR  CONST_27  H1   C03  C04  C05  180.00  0.0  0
 6AR  CONST_28  H6   C10  C09  N08  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
 6AR  plan-1  C05  0.020
 6AR  plan-1  N08  0.020
 6AR  plan-1  C09  0.020
 6AR  plan-1  C10  0.020
 6AR  plan-1  N11  0.020
 6AR  plan-1  C12  0.020
 6AR  plan-1  H5   0.020
 6AR  plan-1  H6   0.020
 6AR  plan-1  H7   0.020
 6AR  plan-2  BR   0.020
 6AR  plan-2  C02  0.020
 6AR  plan-2  C03  0.020
 6AR  plan-2  C04  0.020
 6AR  plan-2  C05  0.020
 6AR  plan-2  C06  0.020
 6AR  plan-2  C07  0.020
 6AR  plan-2  N08  0.020
 6AR  plan-2  H1   0.020
 6AR  plan-2  H2   0.020
 6AR  plan-2  H3   0.020
 6AR  plan-2  H4   0.020

