# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:31:31 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(4-bromophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)c2c[nH]cn2
#
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
 36Y  36Y  4-(4-bromophenyl)-1H-imidazole  ligand  19  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_36Y
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
 36Y  C2   C   CR15  0   0.098  -4.8197   0.7666   0.0460
 36Y  C5   C   CR15  0  -0.107  -3.6749  -1.0960   0.0054
 36Y  C4   C   CR5   0   0.137  -2.8313  -0.0120   0.0169
 36Y  C6   C   CR6   0   0.059  -1.3710   0.0073   0.0037
 36Y  C7   C   CR16  0  -0.302  -0.6804   1.2200   0.0011
 36Y  C8   C   CR16  0  -0.210   0.7051   1.2594  -0.0127
 36Y  C9   C   CR6   0  -0.132   1.4176   0.0699  -0.0240
 36Y  C10  C   CR16  0  -0.206   0.7586  -1.1516  -0.0216
 36Y  BR   BR  BR    0  -0.052   3.3060   0.1102  -0.0428
 36Y  C11  C   CR16  0  -0.335  -0.6262  -1.1738  -0.0081
 36Y  N3   N   N     0  -0.455  -3.5688   1.1415   0.0422
 36Y  N1   N   NR15  0  -0.565  -4.9307  -0.5763   0.0230
 36Y  H1   H   HCR5  0   0.283  -5.6789   1.4186   0.0636
 36Y  H2   H   HCR5  0   0.291  -3.4983  -2.1579  -0.0139
 36Y  H3   H   HCR6  0   0.259  -1.2341   2.1493   0.0106
 36Y  H4   H   HCR6  0   0.278   1.2128   2.2148  -0.0142
 36Y  H5   H   HCR6  0   0.279   1.3082  -2.0834  -0.0299
 36Y  H6   H   HCR6  0   0.253  -1.1228  -2.1360  -0.0045
 36Y  H7   H   HNR5  0   0.426  -5.7899  -1.1033   0.0184

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
 36Y  BR   C9   single    1.889  0.020  1.889
 36Y  C9   C8   aromatic  1.387  0.020  1.387
 36Y  C9   C10  aromatic  1.388  0.020  1.388
 36Y  C8   C7   aromatic  1.386  0.020  1.386
 36Y  C10  C11  aromatic  1.385  0.020  1.385
 36Y  C7   C6   aromatic  1.395  0.020  1.395
 36Y  C11  C6   aromatic  1.396  0.020  1.396
 36Y  C6   C4   single    1.461  0.020  1.461
 36Y  C4   C5   aromatic  1.374  0.020  1.374
 36Y  C4   N3   aromatic  1.369  0.020  1.369
 36Y  C5   N1   aromatic  1.359  0.020  1.359
 36Y  N3   C2   aromatic  1.306  0.020  1.306
 36Y  N1   C2   aromatic  1.348  0.020  1.348
 36Y  C2   H1   single    0.930  0.020  1.080
 36Y  C5   H2   single    0.930  0.020  1.080
 36Y  C7   H3   single    0.930  0.020  1.080
 36Y  C8   H4   single    0.930  0.020  1.080
 36Y  C10  H5   single    0.930  0.020  1.080
 36Y  C11  H6   single    0.930  0.020  1.080
 36Y  N1   H7   single    0.860  0.020  1.020

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
 36Y  H1   C2   N1   122.47  3.000
 36Y  H1   C2   N3   126.12  3.000
 36Y  N1   C2   N3   111.40  3.000
 36Y  H2   C5   N1   121.93  3.000
 36Y  H2   C5   C4   132.67  3.000
 36Y  N1   C5   C4   105.40  3.000
 36Y  N3   C4   C6   121.84  3.000
 36Y  N3   C4   C5   109.52  3.000
 36Y  C6   C4   C5   128.64  3.000
 36Y  C11  C6   C7   118.10  3.000
 36Y  C11  C6   C4   121.48  3.000
 36Y  C7   C6   C4   120.42  3.000
 36Y  H3   C7   C8   119.16  3.000
 36Y  H3   C7   C6   119.55  3.000
 36Y  C8   C7   C6   121.29  3.000
 36Y  H4   C8   C9   121.09  3.000
 36Y  H4   C8   C7   119.62  3.000
 36Y  C9   C8   C7   119.29  3.000
 36Y  BR   C9   C10  119.57  3.000
 36Y  C10  C9   C8   120.73  3.000
 36Y  BR   C9   C8   119.70  3.000
 36Y  H5   C10  C11  119.62  3.000
 36Y  H5   C10  C9   121.11  3.000
 36Y  C11  C10  C9   119.27  3.000
 36Y  H6   C11  C10  118.22  3.000
 36Y  H6   C11  C6   120.46  3.000
 36Y  C10  C11  C6   121.32  3.000
 36Y  C4   N3   C2   105.91  3.000
 36Y  H7   N1   C5   125.98  3.000
 36Y  H7   N1   C2   126.25  3.000
 36Y  C5   N1   C2   107.76  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
 36Y  CONST_01  C6   C4   N3   C2   180.00  0.0  0
 36Y  CONST_02  C5   C4   N3   C2     0.00  0.0  0
 36Y  CONST_03  C4   C5   N1   C2     0.00  0.0  0
 36Y  CONST_04  C7   C6   C4   C5   180.00  0.0  0
 36Y  CONST_05  C11  C6   C4   C5     0.00  0.0  0
 36Y  CONST_06  N3   C2   N1   C5     0.00  0.0  0
 36Y  CONST_07  C8   C7   C6   C4   180.00  0.0  0
 36Y  CONST_08  C10  C11  C6   C4   180.00  0.0  0
 36Y  CONST_09  N1   C2   N3   C4     0.00  0.0  0
 36Y  CONST_10  C9   C8   C7   C6     0.00  0.0  0
 36Y  CONST_11  C9   C10  C11  C6     0.00  0.0  0
 36Y  CONST_12  N1   C5   C4   C6   180.00  0.0  0
 36Y  CONST_13  C10  C9   C8   C7     0.00  0.0  0
 36Y  CONST_14  C10  C11  C6   C7     0.00  0.0  0
 36Y  CONST_15  N3   C4   C6   C7     0.00  0.0  0
 36Y  CONST_16  C11  C10  C9   C8     0.00  0.0  0
 36Y  CONST_17  C11  C6   C7   C8     0.00  0.0  0
 36Y  CONST_18  N3   C4   C6   C11  180.00  0.0  0
 36Y  CONST_19  N1   C5   C4   N3     0.00  0.0  0
 36Y  CONST_20  BR   C9   C8   C7   180.00  0.0  0
 36Y  CONST_21  C11  C10  C9   BR   180.00  0.0  0
 36Y  CONST_22  H2   C5   N1   C2   180.00  0.0  0
 36Y  CONST_23  H1   C2   N1   C5   180.00  0.0  0
 36Y  CONST_24  H3   C7   C6   C4     0.00  0.0  0
 36Y  CONST_25  H6   C11  C6   C4     0.00  0.0  0
 36Y  CONST_26  H7   N1   C5   C4   180.00  0.0  0
 36Y  CONST_27  H4   C8   C7   C6   180.00  0.0  0
 36Y  CONST_28  H5   C10  C11  C6   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
 36Y  plan-1  C2   0.020
 36Y  plan-1  C5   0.020
 36Y  plan-1  C4   0.020
 36Y  plan-1  C6   0.020
 36Y  plan-1  N3   0.020
 36Y  plan-1  N1   0.020
 36Y  plan-1  H1   0.020
 36Y  plan-1  H2   0.020
 36Y  plan-1  H7   0.020
 36Y  plan-2  C4   0.020
 36Y  plan-2  C6   0.020
 36Y  plan-2  C7   0.020
 36Y  plan-2  C8   0.020
 36Y  plan-2  C9   0.020
 36Y  plan-2  C10  0.020
 36Y  plan-2  BR   0.020
 36Y  plan-2  C11  0.020
 36Y  plan-2  H3   0.020
 36Y  plan-2  H4   0.020
 36Y  plan-2  H5   0.020
 36Y  plan-2  H6   0.020

