# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:20:45 2021
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-imidazol-1-ylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1cccc(c1)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
 P6Z  P6Z  3-imidazol-1-ylbenzaldehyde  ligand  21  13  .  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_P6Z
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
 P6Z  C01  C  C1    0   0.125  -19.6511  -21.5897   4.0691
 P6Z  C02  C  CR6   0   0.003  -18.5534  -21.4057   3.1030
 P6Z  C03  C  CR16  0  -0.335  -18.6558  -20.3709   2.1807
 P6Z  C04  C  CR6   0   0.392  -17.6420  -20.1702   1.2548
 P6Z  C06  C  CR15  0  -0.114  -18.8827  -18.6948  -0.3175
 P6Z  C07  C  CR15  0  -0.212  -18.4858  -17.6684  -1.1194
 P6Z  C09  C  CR15  0   0.091  -16.7258  -18.3424  -0.1306
 P6Z  C10  C  CR16  0  -0.288  -16.5277  -21.0014   1.2556
 P6Z  C11  C  CR16  0  -0.234  -16.4216  -22.0200   2.1941
 P6Z  C12  C  CR16  0  -0.273  -17.4311  -22.2318   3.1158
 P6Z  N05  N  NR5   0  -0.532  -17.7423  -19.1274   0.3140
 P6Z  N08  N  N     0  -0.444  -17.1401  -17.4563  -0.9912
 P6Z  H1   H  H     0   0.204  -20.4855  -20.8756   3.9583
 P6Z  H4   H  HCR6  0   0.292  -19.5194  -19.7164   2.2020
 P6Z  H5   H  HCR5  0   0.302  -19.8411  -19.1610  -0.1639
 P6Z  H6   H  HCR5  0   0.260  -19.0967  -17.0786  -1.7846
 P6Z  H7   H  HCR5  0   0.293  -15.7143  -18.4542   0.2298
 P6Z  H8   H  HCR6  0   0.292  -15.7475  -20.8657   0.5183
 P6Z  H9   H  HCR6  0   0.278  -15.5485  -22.6579   2.1876
 P6Z  H10  H  HCR6  0   0.275  -17.3525  -23.0335   3.8380
 P6Z  O1   O  O     0  -0.375  -19.6693  -22.4422   4.9241

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
 P6Z  C07  N08  aromatic  1.368  0.020  1.368
 P6Z  C07  C06  aromatic  1.362  0.020  1.362
 P6Z  N08  C09  aromatic  1.303  0.020  1.303
 P6Z  C06  N05  aromatic  1.373  0.020  1.373
 P6Z  C09  N05  aromatic  1.359  0.020  1.359
 P6Z  N05  C04  single    1.408  0.020  1.408
 P6Z  C10  C04  aromatic  1.390  0.020  1.390
 P6Z  C10  C11  aromatic  1.389  0.020  1.389
 P6Z  C04  C03  aromatic  1.388  0.020  1.388
 P6Z  C11  C12  aromatic  1.383  0.020  1.383
 P6Z  C03  C02  aromatic  1.390  0.020  1.390
 P6Z  C12  C02  aromatic  1.394  0.020  1.394
 P6Z  C02  C01  single    1.474  0.020  1.474
 P6Z  C01  H1   single    0.930  0.020  1.080
 P6Z  C03  H4   single    0.930  0.020  1.080
 P6Z  C06  H5   single    0.930  0.020  1.080
 P6Z  C07  H6   single    0.930  0.020  1.080
 P6Z  C09  H7   single    0.930  0.020  1.080
 P6Z  C10  H8   single    0.930  0.020  1.080
 P6Z  C11  H9   single    0.930  0.020  1.080
 P6Z  C12  H10  single    0.930  0.020  1.080
 P6Z  C01  O1   double    1.208  0.020  1.208

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
 P6Z  O1   C01  H1   121.09  3.000
 P6Z  O1   C01  C02  124.29  3.000
 P6Z  H1   C01  C02  114.61  3.000
 P6Z  C12  C02  C03  120.45  3.000
 P6Z  C12  C02  C01  121.32  3.000
 P6Z  C03  C02  C01  118.23  3.000
 P6Z  H4   C03  C04  120.53  3.000
 P6Z  H4   C03  C02  119.69  3.000
 P6Z  C04  C03  C02  119.78  3.000
 P6Z  N05  C04  C10  120.02  3.000
 P6Z  C10  C04  C03  119.92  3.000
 P6Z  N05  C04  C03  120.06  3.000
 P6Z  H5   C06  N05  122.48  3.000
 P6Z  H5   C06  C07  132.05  3.000
 P6Z  N05  C06  C07  105.44  3.000
 P6Z  H6   C07  N08  122.00  3.000
 P6Z  H6   C07  C06  127.61  3.000
 P6Z  N08  C07  C06  110.39  3.000
 P6Z  H7   C09  N08  126.08  3.000
 P6Z  H7   C09  N05  122.12  3.000
 P6Z  N08  C09  N05  111.78  3.000
 P6Z  H8   C10  C11  119.82  3.000
 P6Z  H8   C10  C04  120.17  3.000
 P6Z  C11  C10  C04  120.01  3.000
 P6Z  H9   C11  C12  120.19  3.000
 P6Z  H9   C11  C10  119.36  3.000
 P6Z  C12  C11  C10  120.44  3.000
 P6Z  H10  C12  C11  120.35  3.000
 P6Z  H10  C12  C02  120.26  3.000
 P6Z  C11  C12  C02  119.39  3.000
 P6Z  C09  N05  C06  106.78  3.000
 P6Z  C09  N05  C04  126.37  3.000
 P6Z  C06  N05  C04  126.85  3.000
 P6Z  C09  N08  C07  105.61  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
 P6Z  CONST_01  N05  C04  C03  C02   180.00   0.0  0
 P6Z  CONST_02  C10  C04  C03  C02     0.00   0.0  0
 P6Z  CONST_03  C10  C11  C12  C02     0.00   0.0  0
 P6Z  CONST_06  C11  C10  C04  C03     0.00   0.0  0
 P6Z  CONST_07  C11  C12  C02  C03     0.00   0.0  0
 P6Z  CONST_08  C07  C06  N05  C04   180.00   0.0  0
 P6Z  CONST_09  N08  C09  N05  C04   180.00   0.0  0
 P6Z  CONST_10  C12  C11  C10  C04     0.00   0.0  0
 P6Z  CONST_11  C12  C02  C03  C04     0.00   0.0  0
 P6Z  CONST_12  C09  N08  C07  C06     0.00   0.0  0
 P6Z  CONST_13  N08  C09  N05  C06     0.00   0.0  0
 P6Z  CONST_15  N05  C09  N08  C07     0.00   0.0  0
 P6Z  CONST_16  C09  N05  C06  C07     0.00   0.0  0
 P6Z  CONST_18  N05  C04  C10  C11   180.00   0.0  0
 P6Z  CONST_19  N08  C07  C06  N05     0.00   0.0  0
 P6Z  CONST_20  C04  C03  C02  C01   180.00   0.0  0
 P6Z  CONST_21  C11  C12  C02  C01   180.00   0.0  0
 P6Z  CONST_22  H9   C11  C12  C02   180.00   0.0  0
 P6Z  CONST_23  H8   C10  C04  C03   180.00   0.0  0
 P6Z  CONST_24  H10  C12  C02  C03   180.00   0.0  0
 P6Z  CONST_25  H5   C06  N05  C04     0.00   0.0  0
 P6Z  CONST_26  H7   C09  N05  C04     0.00   0.0  0
 P6Z  CONST_27  H6   C07  N08  C09   180.00   0.0  0
 P6Z  CONST_28  H4   C03  C04  C10   180.00   0.0  0
 P6Z  Var_01    O1   C01  C02  C03  -179.21  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
 P6Z  plan-1  C04  0.020
 P6Z  plan-1  C06  0.020
 P6Z  plan-1  C07  0.020
 P6Z  plan-1  C09  0.020
 P6Z  plan-1  N05  0.020
 P6Z  plan-1  N08  0.020
 P6Z  plan-1  H5   0.020
 P6Z  plan-1  H6   0.020
 P6Z  plan-1  H7   0.020
 P6Z  plan-2  C01  0.020
 P6Z  plan-2  C02  0.020
 P6Z  plan-2  C03  0.020
 P6Z  plan-2  C04  0.020
 P6Z  plan-2  C10  0.020
 P6Z  plan-2  C11  0.020
 P6Z  plan-2  C12  0.020
 P6Z  plan-2  N05  0.020
 P6Z  plan-2  H4   0.020
 P6Z  plan-2  H8   0.020
 P6Z  plan-2  H9   0.020
 P6Z  plan-2  H10  0.020
 P6Z  plan-3  C01  0.020
 P6Z  plan-3  C02  0.020
 P6Z  plan-3  H1   0.020
 P6Z  plan-3  O1   0.020

