# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 21:28:37 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cc(ccc1C=O)n2ccnc2c3ccccc3
#
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
 TJ8  TJ8  2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde  ligand  31  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_TJ8
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
 TJ8  C02  C   C1    0   0.124  -21.4865  -20.8470  -4.4102
 TJ8  C03  C   CR6   0   0.029  -22.1838  -21.1595  -3.1420
 TJ8  C04  C   CR6   0  -0.145  -21.6656  -20.8747  -1.8761
 TJ8  C06  C   CR16  0  -0.218  -22.3635  -21.1969  -0.7244
 TJ8  C07  C   CR16  0  -0.264  -23.4324  -21.7794  -3.2122
 TJ8  C08  C   CR16  0  -0.256  -24.1354  -22.1236  -2.0765
 TJ8  C09  C   CR6   0   0.306  -23.5913  -21.8353  -0.8316
 TJ8  C11  C   CR5   0   0.428  -23.8424  -22.8116   1.4555
 TJ8  C12  C   CR6   0   0.018  -22.5209  -23.4320   1.5837
 TJ8  C13  C   CR16  0  -0.283  -21.9332  -24.1432   0.5368
 TJ8  C14  C   CR16  0  -0.237  -20.6938  -24.7413   0.7062
 TJ8  C15  C   CR16  0  -0.255  -20.0296  -24.6428   1.9216
 TJ8  C16  C   CR16  0  -0.240  -20.6162  -23.9492   2.9722
 TJ8  C17  C   CR16  0  -0.280  -21.8539  -23.3475   2.8058
 TJ8  C19  C   CR15  0  -0.212  -25.8527  -22.2013   1.8649
 TJ8  C20  C   CR15  0  -0.110  -25.5971  -21.7863   0.5951
 TJ8  N10  N   NR5   0  -0.561  -24.3030  -22.1712   0.3368
 TJ8  N18  N   N     0  -0.439  -24.7629  -22.8366   2.3843
 TJ8  BR5  BR  BR    0  -0.004  -20.0025  -20.0124  -1.6475
 TJ8  H1   H   H     0   0.209  -20.4970  -20.3757  -4.3272
 TJ8  H4   H   HCR6  0   0.309  -21.9673  -20.9500   0.2512
 TJ8  H5   H   HCR6  0   0.286  -23.8490  -22.0076  -4.1843
 TJ8  H6   H   HCR6  0   0.292  -25.0899  -22.6270  -2.1531
 TJ8  H7   H   HCR6  0   0.265  -22.4466  -24.2525  -0.4097
 TJ8  H8   H   HCR6  0   0.261  -20.2505  -25.2926  -0.1128
 TJ8  H9   H   HCR6  0   0.260  -19.0618  -25.1094   2.0512
 TJ8  H10  H   HCR6  0   0.260  -20.1063  -23.8716   3.9236
 TJ8  H11  H   HCR6  0   0.255  -22.3053  -22.8017   3.6240
 TJ8  H12  H   HCR5  0   0.259  -26.7640  -22.0779   2.4287
 TJ8  H13  H   HCR5  0   0.304  -26.1839  -21.2375  -0.1224
 TJ8  O1   O   O     0  -0.359  -21.9593  -21.0902  -5.4940

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
 TJ8  C02  C03  single    1.481  0.020  1.481
 TJ8  C07  C03  aromatic  1.396  0.020  1.396
 TJ8  C07  C08  aromatic  1.379  0.020  1.379
 TJ8  C03  C04  aromatic  1.397  0.020  1.397
 TJ8  C08  C09  aromatic  1.389  0.020  1.389
 TJ8  C04  BR5  single    1.887  0.020  1.887
 TJ8  C04  C06  aromatic  1.385  0.020  1.385
 TJ8  C09  C06  aromatic  1.388  0.020  1.388
 TJ8  C09  N10  single    1.409  0.020  1.409
 TJ8  N10  C20  aromatic  1.375  0.020  1.375
 TJ8  N10  C11  aromatic  1.369  0.020  1.369
 TJ8  C13  C14  aromatic  1.387  0.020  1.387
 TJ8  C13  C12  aromatic  1.395  0.020  1.395
 TJ8  C20  C19  aromatic  1.360  0.020  1.360
 TJ8  C14  C15  aromatic  1.389  0.020  1.389
 TJ8  C11  C12  single    1.466  0.020  1.466
 TJ8  C11  N18  aromatic  1.308  0.020  1.308
 TJ8  C12  C17  aromatic  1.395  0.020  1.395
 TJ8  C19  N18  aromatic  1.364  0.020  1.364
 TJ8  C15  C16  aromatic  1.389  0.020  1.389
 TJ8  C17  C16  aromatic  1.386  0.020  1.386
 TJ8  C02  H1   single    0.930  0.020  1.080
 TJ8  C06  H4   single    0.930  0.020  1.080
 TJ8  C07  H5   single    0.930  0.020  1.080
 TJ8  C08  H6   single    0.930  0.020  1.080
 TJ8  C13  H7   single    0.930  0.020  1.080
 TJ8  C14  H8   single    0.930  0.020  1.080
 TJ8  C15  H9   single    0.930  0.020  1.080
 TJ8  C16  H10  single    0.930  0.020  1.080
 TJ8  C17  H11  single    0.930  0.020  1.080
 TJ8  C19  H12  single    0.930  0.020  1.080
 TJ8  C20  H13  single    0.930  0.020  1.080
 TJ8  C02  O1   double    1.207  0.020  1.207

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
 TJ8  O1   C02  H1   120.45  3.000
 TJ8  O1   C02  C03  122.82  3.000
 TJ8  H1   C02  C03  116.73  3.000
 TJ8  C07  C03  C04  117.90  3.000
 TJ8  C04  C03  C02  123.94  3.000
 TJ8  C07  C03  C02  118.16  3.000
 TJ8  BR5  C04  C06  116.73  3.000
 TJ8  C06  C04  C03  121.28  3.000
 TJ8  BR5  C04  C03  121.99  3.000
 TJ8  H4   C06  C09  119.91  3.000
 TJ8  H4   C06  C04  120.83  3.000
 TJ8  C09  C06  C04  119.25  3.000
 TJ8  H5   C07  C08  119.40  3.000
 TJ8  H5   C07  C03  118.90  3.000
 TJ8  C08  C07  C03  121.69  3.000
 TJ8  H6   C08  C09  120.38  3.000
 TJ8  H6   C08  C07  120.50  3.000
 TJ8  C09  C08  C07  119.11  3.000
 TJ8  N10  C09  C08  119.74  3.000
 TJ8  N10  C09  C06  119.51  3.000
 TJ8  C08  C09  C06  120.75  3.000
 TJ8  N18  C11  N10  110.64  3.000
 TJ8  N18  C11  C12  124.36  3.000
 TJ8  N10  C11  C12  124.96  3.000
 TJ8  C17  C12  C13  119.13  3.000
 TJ8  C17  C12  C11  118.83  3.000
 TJ8  C13  C12  C11  122.00  3.000
 TJ8  H7   C13  C14  119.16  3.000
 TJ8  H7   C13  C12  120.52  3.000
 TJ8  C14  C13  C12  120.31  3.000
 TJ8  H8   C14  C15  120.18  3.000
 TJ8  H8   C14  C13  119.57  3.000
 TJ8  C15  C14  C13  120.26  3.000
 TJ8  H9   C15  C16  120.16  3.000
 TJ8  H9   C15  C14  120.13  3.000
 TJ8  C16  C15  C14  119.71  3.000
 TJ8  H10  C16  C17  119.68  3.000
 TJ8  H10  C16  C15  120.12  3.000
 TJ8  C17  C16  C15  120.20  3.000
 TJ8  H11  C17  C16  120.04  3.000
 TJ8  H11  C17  C12  119.57  3.000
 TJ8  C16  C17  C12  120.39  3.000
 TJ8  H12  C19  N18  121.95  3.000
 TJ8  H12  C19  C20  127.72  3.000
 TJ8  N18  C19  C20  110.33  3.000
 TJ8  H13  C20  N10  122.03  3.000
 TJ8  H13  C20  C19  132.45  3.000
 TJ8  N10  C20  C19  105.48  3.000
 TJ8  C20  N10  C11  107.11  3.000
 TJ8  C11  N10  C09  128.27  3.000
 TJ8  C20  N10  C09  124.38  3.000
 TJ8  C19  N18  C11  106.43  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
 TJ8  CONST_01  C09  C08  C07  C03     0.00   0.0  0
 TJ8  CONST_02  C09  C06  C04  C03     0.00   0.0  0
 TJ8  CONST_03  C08  C07  C03  C04     0.00   0.0  0
 TJ8  CONST_04  C08  C09  C06  C04     0.00   0.0  0
 TJ8  CONST_05  N10  C09  C06  C04   180.00   0.0  0
 TJ8  CONST_06  C07  C03  C04  C06     0.00   0.0  0
 TJ8  CONST_07  C07  C08  C09  C06     0.00   0.0  0
 TJ8  CONST_10  N10  C09  C08  C07   180.00   0.0  0
 TJ8  CONST_13  C19  C20  N10  C09   180.00   0.0  0
 TJ8  CONST_14  C12  C11  N10  C09     0.00   0.0  0
 TJ8  CONST_15  N18  C11  N10  C09   180.00   0.0  0
 TJ8  CONST_16  C19  C20  N10  C11     0.00   0.0  0
 TJ8  CONST_17  C14  C13  C12  C11   180.00   0.0  0
 TJ8  CONST_18  C16  C17  C12  C11   180.00   0.0  0
 TJ8  CONST_19  C20  C19  N18  C11     0.00   0.0  0
 TJ8  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 TJ8  CONST_21  C20  N10  C11  C12   180.00   0.0  0
 TJ8  CONST_22  C19  N18  C11  C12   180.00   0.0  0
 TJ8  CONST_23  C15  C16  C17  C12     0.00   0.0  0
 TJ8  CONST_24  C16  C15  C14  C13     0.00   0.0  0
 TJ8  CONST_27  C16  C17  C12  C13     0.00   0.0  0
 TJ8  CONST_28  C17  C12  C13  C14     0.00   0.0  0
 TJ8  CONST_29  C17  C16  C15  C14     0.00   0.0  0
 TJ8  CONST_32  N10  C11  N18  C19     0.00   0.0  0
 TJ8  CONST_33  N18  C11  N10  C20     0.00   0.0  0
 TJ8  CONST_34  N18  C19  C20  N10     0.00   0.0  0
 TJ8  CONST_35  C08  C07  C03  C02   180.00   0.0  0
 TJ8  CONST_36  C06  C04  C03  C02   180.00   0.0  0
 TJ8  CONST_37  BR5  C04  C03  C07   180.00   0.0  0
 TJ8  CONST_38  BR5  C04  C06  C09   180.00   0.0  0
 TJ8  CONST_39  H6   C08  C07  C03   180.00   0.0  0
 TJ8  CONST_40  H4   C06  C04  C03   180.00   0.0  0
 TJ8  CONST_41  H5   C07  C03  C04   180.00   0.0  0
 TJ8  CONST_42  H13  C20  N10  C09     0.00   0.0  0
 TJ8  CONST_43  H7   C13  C12  C11     0.00   0.0  0
 TJ8  CONST_44  H11  C17  C12  C11     0.00   0.0  0
 TJ8  CONST_45  H12  C19  N18  C11   180.00   0.0  0
 TJ8  CONST_46  H8   C14  C13  C12   180.00   0.0  0
 TJ8  CONST_47  H10  C16  C17  C12   180.00   0.0  0
 TJ8  CONST_48  H9   C15  C14  C13   180.00   0.0  0
 TJ8  Var_01    O1   C02  C03  C04  -179.25  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
 TJ8  plan-1  C09  0.020
 TJ8  plan-1  C11  0.020
 TJ8  plan-1  C12  0.020
 TJ8  plan-1  C19  0.020
 TJ8  plan-1  C20  0.020
 TJ8  plan-1  N10  0.020
 TJ8  plan-1  N18  0.020
 TJ8  plan-1  H12  0.020
 TJ8  plan-1  H13  0.020
 TJ8  plan-2  C02  0.020
 TJ8  plan-2  C03  0.020
 TJ8  plan-2  C04  0.020
 TJ8  plan-2  C06  0.020
 TJ8  plan-2  C07  0.020
 TJ8  plan-2  C08  0.020
 TJ8  plan-2  C09  0.020
 TJ8  plan-2  N10  0.020
 TJ8  plan-2  BR5  0.020
 TJ8  plan-2  H4   0.020
 TJ8  plan-2  H5   0.020
 TJ8  plan-2  H6   0.020
 TJ8  plan-3  C11  0.020
 TJ8  plan-3  C12  0.020
 TJ8  plan-3  C13  0.020
 TJ8  plan-3  C14  0.020
 TJ8  plan-3  C15  0.020
 TJ8  plan-3  C16  0.020
 TJ8  plan-3  C17  0.020
 TJ8  plan-3  H7   0.020
 TJ8  plan-3  H8   0.020
 TJ8  plan-3  H9   0.020
 TJ8  plan-3  H10  0.020
 TJ8  plan-3  H11  0.020
 TJ8  plan-4  C02  0.020
 TJ8  plan-4  C03  0.020
 TJ8  plan-4  H1   0.020
 TJ8  plan-4  O1   0.020

