# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 13:59:21 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Br)n2ccnc2c3ccccc3Br
#
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
 UQN  UQN  1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole  ligand  32  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UQN
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
 UQN  N19  N   N     0  -0.427  15.3018  21.4193  -2.1531
 UQN  C17  C   CR16  0  -0.235  15.4376  17.7100   0.7732
 UQN  C16  C   CR16  0  -0.252  14.1313  17.7398   1.2392
 UQN  C15  C   CR16  0  -0.220  13.3294  18.8450   0.9969
 UQN  C12  C   CR6   0   0.065  15.1502  19.9090  -0.2005
 UQN  C03  C   CR6   0   0.152  18.9741  21.3333   3.0264
 UQN  C04  C   CR16  0  -0.305  17.5935  21.5296   3.0137
 UQN  C05  C   CR16  0  -0.242  16.8743  21.6611   1.8386
 UQN  C06  C   CR6   0  -0.173  19.6058  21.2690   1.7840
 UQN  C08  C   CR16  0  -0.232  18.9096  21.3747   0.5902
 UQN  C09  C   CR6   0   0.291  17.5378  21.5750   0.6243
 UQN  C11  C   CR5   0   0.396  15.7184  21.0171  -0.9814
 UQN  C13  C   CR6   0  -0.152  13.8433  19.9200   0.2854
 UQN  C18  C   CR16  0  -0.272  15.9366  18.7861   0.0591
 UQN  C20  C   CR15  0  -0.220  16.1649  22.4004  -2.5438
 UQN  C21  C   CR15  0  -0.111  17.1227  22.5940  -1.5941
 UQN  N10  N   NR5   0  -0.540  16.8300  21.7048  -0.5923
 UQN  BR2  BR  BR    0  -0.035  12.7409  21.4321   0.0368
 UQN  H1   H   HCR6  0   0.268  16.0658  16.8495   0.9598
 UQN  H2   H   HCR6  0   0.273  13.7288  16.9041   1.7960
 UQN  H3   H   HCR6  0   0.283  12.3142  18.8666   1.3698
 UQN  H4   H   HCH3  0   0.256  20.4612  21.9842   4.4430
 UQN  H5   H   HCH3  0   0.259  19.0181  21.2762   5.1625
 UQN  H6   H   HCH3  0   0.256  20.2234  20.2441   4.3988
 UQN  H7   H   HCR6  0   0.269  17.0697  21.5954   3.9589
 UQN  H8   H   HCR6  0   0.283  15.8079  21.8409   1.8730
 UQN  H9   H   HCR6  0   0.296  19.4202  21.2950  -0.3610
 UQN  H10  H   HCR6  0   0.271  16.9522  18.7576  -0.3156
 UQN  H11  H   HCR5  0   0.257  16.0536  22.9169  -3.4843
 UQN  H12  H   HCR5  0   0.300  17.9512  23.2789  -1.5250
 UQN  BR1  BR  BR    0  -0.034  21.4760  21.0140   1.6879
 UQN  C02  C   CH3   0  -0.724  19.7087  21.2031   4.3246

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
 UQN  C20  N19  aromatic  1.364  0.020  1.364
 UQN  C20  C21  aromatic  1.363  0.020  1.363
 UQN  N19  C11  aromatic  1.307  0.020  1.307
 UQN  C21  N10  aromatic  1.371  0.020  1.371
 UQN  C11  N10  aromatic  1.364  0.020  1.364
 UQN  C11  C12  single    1.470  0.020  1.470
 UQN  N10  C09  single    1.413  0.020  1.413
 UQN  BR2  C13  single    1.888  0.020  1.888
 UQN  C12  C13  aromatic  1.394  0.020  1.394
 UQN  C12  C18  aromatic  1.395  0.020  1.395
 UQN  C13  C15  aromatic  1.388  0.020  1.388
 UQN  C18  C17  aromatic  1.385  0.020  1.385
 UQN  C08  C09  aromatic  1.387  0.020  1.387
 UQN  C08  C06  aromatic  1.386  0.020  1.386
 UQN  C09  C05  aromatic  1.386  0.020  1.386
 UQN  C15  C16  aromatic  1.387  0.020  1.387
 UQN  C17  C16  aromatic  1.387  0.020  1.387
 UQN  BR1  C06  single    1.890  0.020  1.890
 UQN  C06  C03  aromatic  1.395  0.020  1.395
 UQN  C05  C04  aromatic  1.384  0.020  1.384
 UQN  C03  C04  aromatic  1.394  0.020  1.394
 UQN  C03  C02  single    1.497  0.020  1.497
 UQN  C17  H1   single    0.930  0.020  1.080
 UQN  C16  H2   single    0.930  0.020  1.080
 UQN  C15  H3   single    0.930  0.020  1.080
 UQN  C02  H4   single    0.970  0.020  1.090
 UQN  C02  H5   single    0.970  0.020  1.090
 UQN  C02  H6   single    0.970  0.020  1.090
 UQN  C04  H7   single    0.930  0.020  1.080
 UQN  C05  H8   single    0.930  0.020  1.080
 UQN  C08  H9   single    0.930  0.020  1.080
 UQN  C18  H10  single    0.930  0.020  1.080
 UQN  C20  H11  single    0.930  0.020  1.080
 UQN  C21  H12  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
 UQN  C20  N19  C11  106.05  3.000
 UQN  H1   C17  C18  119.86  3.000
 UQN  H1   C17  C16  120.41  3.000
 UQN  C18  C17  C16  119.73  3.000
 UQN  H2   C16  C15  119.37  3.000
 UQN  H2   C16  C17  120.44  3.000
 UQN  C15  C16  C17  120.19  3.000
 UQN  H3   C15  C13  120.58  3.000
 UQN  H3   C15  C16  119.89  3.000
 UQN  C13  C15  C16  119.53  3.000
 UQN  C18  C12  C13  118.02  3.000
 UQN  C18  C12  C11  119.19  3.000
 UQN  C13  C12  C11  122.79  3.000
 UQN  C06  C03  C04  116.53  3.000
 UQN  C04  C03  C02  120.38  3.000
 UQN  C06  C03  C02  123.09  3.000
 UQN  H7   C04  C05  118.95  3.000
 UQN  H7   C04  C03  118.66  3.000
 UQN  C05  C04  C03  122.38  3.000
 UQN  H8   C05  C09  120.65  3.000
 UQN  H8   C05  C04  120.06  3.000
 UQN  C09  C05  C04  119.28  3.000
 UQN  BR1  C06  C08  117.61  3.000
 UQN  BR1  C06  C03  119.97  3.000
 UQN  C08  C06  C03  122.41  3.000
 UQN  H9   C08  C09  119.92  3.000
 UQN  H9   C08  C06  120.95  3.000
 UQN  C09  C08  C06  119.12  3.000
 UQN  N10  C09  C08  119.17  3.000
 UQN  C08  C09  C05  120.26  3.000
 UQN  N10  C09  C05  120.57  3.000
 UQN  N10  C11  C12  122.93  3.000
 UQN  C12  C11  N19  125.81  3.000
 UQN  N10  C11  N19  111.12  3.000
 UQN  BR2  C13  C12  120.52  3.000
 UQN  C12  C13  C15  121.31  3.000
 UQN  BR2  C13  C15  118.15  3.000
 UQN  H10  C18  C12  119.04  3.000
 UQN  H10  C18  C17  119.74  3.000
 UQN  C12  C18  C17  121.22  3.000
 UQN  H11  C20  C21  127.74  3.000
 UQN  H11  C20  N19  121.93  3.000
 UQN  C21  C20  N19  110.33  3.000
 UQN  H12  C21  N10  121.98  3.000
 UQN  H12  C21  C20  132.51  3.000
 UQN  N10  C21  C20  105.49  3.000
 UQN  C21  N10  C11  107.01  3.000
 UQN  C11  N10  C09  127.40  3.000
 UQN  C21  N10  C09  125.56  3.000
 UQN  H6   C02  H5   107.82  3.000
 UQN  H6   C02  H4   107.25  3.000
 UQN  H5   C02  H4   107.82  3.000
 UQN  H6   C02  C03  111.52  3.000
 UQN  H5   C02  C03  110.51  3.000
 UQN  H4   C02  C03  111.73  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
 UQN  CONST_01  N10  C21  C20  N19     0.00   0.0  0
 UQN  CONST_02  C21  N10  C11  N19     0.00   0.0  0
 UQN  CONST_03  C09  N10  C11  N19   180.00   0.0  0
 UQN  CONST_06  C11  C12  C18  C17   180.00   0.0  0
 UQN  CONST_07  C13  C12  C18  C17     0.00   0.0  0
 UQN  CONST_08  C13  C15  C16  C17     0.00   0.0  0
 UQN  CONST_09  C12  C13  C15  C16     0.00   0.0  0
 UQN  CONST_10  C12  C18  C17  C16     0.00   0.0  0
 UQN  CONST_11  C11  C12  C13  C15   180.00   0.0  0
 UQN  CONST_12  C18  C12  C13  C15     0.00   0.0  0
 UQN  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 UQN  CONST_14  C20  N19  C11  C12   180.00   0.0  0
 UQN  CONST_15  C21  N10  C11  C12   180.00   0.0  0
 UQN  CONST_16  C09  N10  C11  C12     0.00   0.0  0
 UQN  CONST_17  C09  C08  C06  C03     0.00   0.0  0
 UQN  CONST_18  C09  C05  C04  C03     0.00   0.0  0
 UQN  CONST_19  N10  C09  C05  C04   180.00   0.0  0
 UQN  CONST_20  C08  C09  C05  C04     0.00   0.0  0
 UQN  CONST_21  C08  C06  C03  C04     0.00   0.0  0
 UQN  CONST_24  C06  C08  C09  C05     0.00   0.0  0
 UQN  CONST_25  C06  C03  C04  C05     0.00   0.0  0
 UQN  CONST_26  N10  C09  C08  C06   180.00   0.0  0
 UQN  CONST_29  C20  C21  N10  C09   180.00   0.0  0
 UQN  CONST_30  C21  C20  N19  C11     0.00   0.0  0
 UQN  CONST_31  C20  C21  N10  C11     0.00   0.0  0
 UQN  CONST_34  N10  C11  N19  C20     0.00   0.0  0
 UQN  CONST_35  BR2  C13  C15  C16   180.00   0.0  0
 UQN  CONST_36  C08  C06  C03  C02   180.00   0.0  0
 UQN  CONST_37  C05  C04  C03  C02   180.00   0.0  0
 UQN  CONST_38  BR1  C06  C03  C04   180.00   0.0  0
 UQN  CONST_39  BR1  C06  C08  C09   180.00   0.0  0
 UQN  CONST_40  BR2  C13  C12  C11     0.00   0.0  0
 UQN  CONST_41  BR2  C13  C12  C18   180.00   0.0  0
 UQN  CONST_42  H12  C21  C20  N19   180.00   0.0  0
 UQN  CONST_43  H3   C15  C16  C17   180.00   0.0  0
 UQN  CONST_44  H10  C18  C17  C16   180.00   0.0  0
 UQN  CONST_45  H1   C17  C16  C15   180.00   0.0  0
 UQN  CONST_46  H9   C08  C06  C03   180.00   0.0  0
 UQN  CONST_47  H8   C05  C04  C03   180.00   0.0  0
 UQN  CONST_48  H7   C04  C03  C06   180.00   0.0  0
 UQN  CONST_49  H11  C20  N19  C11   180.00   0.0  0
 UQN  CONST_50  H2   C16  C15  C13   180.00   0.0  0
 UQN  Var_01    H4   C02  C03  C04  -119.59  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
 UQN  plan-1  N19  0.020
 UQN  plan-1  C12  0.020
 UQN  plan-1  C09  0.020
 UQN  plan-1  C11  0.020
 UQN  plan-1  C20  0.020
 UQN  plan-1  C21  0.020
 UQN  plan-1  N10  0.020
 UQN  plan-1  H11  0.020
 UQN  plan-1  H12  0.020
 UQN  plan-2  C17  0.020
 UQN  plan-2  C16  0.020
 UQN  plan-2  C15  0.020
 UQN  plan-2  C12  0.020
 UQN  plan-2  C11  0.020
 UQN  plan-2  C13  0.020
 UQN  plan-2  C18  0.020
 UQN  plan-2  BR2  0.020
 UQN  plan-2  H1   0.020
 UQN  plan-2  H2   0.020
 UQN  plan-2  H3   0.020
 UQN  plan-2  H10  0.020
 UQN  plan-3  C03  0.020
 UQN  plan-3  C04  0.020
 UQN  plan-3  C05  0.020
 UQN  plan-3  C06  0.020
 UQN  plan-3  C08  0.020
 UQN  plan-3  C09  0.020
 UQN  plan-3  N10  0.020
 UQN  plan-3  H7   0.020
 UQN  plan-3  H8   0.020
 UQN  plan-3  H9   0.020
 UQN  plan-3  BR1  0.020
 UQN  plan-3  C02  0.020

