# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 03:44:38 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n(c(nc1Cc2ccccc2)c3occc3)c4c(Cl)cccc4Cl
#
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
 HKZ  HKZ  1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole  ligand  42  26  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HKZ
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
 HKZ  C2   C   CR6   0  -0.062  -2.7997   0.9666  -0.9075
 HKZ  C3   C   CR6   0   0.428  -1.7188   0.9676  -0.0320
 HKZ  C41  C   CR15  0  -0.359  -0.8433  -3.3581   0.2747
 HKZ  C13  C   CR5   0   0.379  -0.1728  -0.9687  -0.2921
 HKZ  C15  C   CR5   0   0.126   1.4918   0.0287  -1.1958
 HKZ  C16  C   CR5   0   0.238   0.5597   1.0038  -0.9740
 HKZ  C17  C   CH3   0  -0.739   0.5456   2.4612  -1.2436
 HKZ  C21  C   CH2   0  -0.638   2.8618   0.1659  -1.7748
 HKZ  C24  C   CR6   0   0.152   3.9297  -0.0671  -0.7354
 HKZ  C25  C   CR16  0  -0.322   4.5796  -1.2932  -0.6403
 HKZ  C27  C   CR16  0  -0.240   5.5410  -1.5148   0.3386
 HKZ  C29  C   CR16  0  -0.273   5.8639  -0.5086   1.2385
 HKZ  CL1  CL  CL    0  -0.083  -2.6423   0.1602  -2.4204
 HKZ  C4   C   CR6   0  -0.069  -1.8550   1.6093   1.1938
 HKZ  C5   C   CR16  0  -0.225  -3.0371   2.2402   1.5432
 HKZ  C7   C   CR16  0  -0.258  -4.0989   2.2237   0.6520
 HKZ  C9   C   CR16  0  -0.225  -3.9910   1.5879  -0.5753
 HKZ  CL2  CL  CL    0  -0.080  -0.5259   1.6042   2.2891
 HKZ  N12  N   NR5   0  -0.580  -0.5078   0.3500  -0.3905
 HKZ  N14  N   N     0  -0.449   1.0253  -1.1807  -0.7670
 HKZ  C31  C   CR16  0  -0.242   5.2194   0.7200   1.1522
 HKZ  C33  C   CR16  0  -0.291   4.2591   0.9357   0.1742
 HKZ  C35  C   CR5   0   0.316  -1.0165  -2.0088   0.2423
 HKZ  O36  O   O     0  -0.414  -2.1849  -1.6781   0.8277
 HKZ  C37  C   CR15  0   0.002  -2.7712  -2.8208   1.2397
 HKZ  C39  C   CR15  0  -0.334  -1.9934  -3.8849   0.9277
 HKZ  H1   H   HCR5  0   0.264  -0.0032  -3.9032  -0.1230
 HKZ  H2   H   HCH3  0   0.255  -0.2536   2.7423  -1.9320
 HKZ  H3   H   HCH3  0   0.252   0.4180   3.0463  -0.3311
 HKZ  H4   H   HCH3  0   0.264   1.4885   2.7648  -1.6942
 HKZ  H5   H   HCH2  0   0.265   2.9829  -0.5486  -2.5926
 HKZ  H6   H   HCH2  0   0.266   2.9782   1.1605  -2.2100
 HKZ  H7   H   HCR6  0   0.246   4.3357  -2.0827  -1.3413
 HKZ  H8   H   HCR6  0   0.253   6.0384  -2.4747   0.3962
 HKZ  H9   H   HCR6  0   0.253   6.6137  -0.6770   2.0006
 HKZ  H10  H   HCR6  0   0.293  -3.1277   2.7357   2.4996
 HKZ  H11  H   HCR6  0   0.286  -5.0252   2.7136   0.9191
 HKZ  H12  H   HCR6  0   0.294  -4.8227   1.5754  -1.2653
 HKZ  H13  H   HCR6  0   0.253   5.4676   1.5124   1.8470
 HKZ  H14  H   HCR6  0   0.243   3.7600   1.8967   0.1173
 HKZ  H15  H   HCR5  0   0.282  -3.7246  -2.7226   1.7320
 HKZ  H16  H   HCR5  0   0.270  -2.2119  -4.9197   1.1340

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
 HKZ  C29  C31  aromatic  1.390  0.020  1.390
 HKZ  C29  C27  aromatic  1.388  0.020  1.388
 HKZ  C31  C33  aromatic  1.387  0.020  1.387
 HKZ  C27  C25  aromatic  1.390  0.020  1.390
 HKZ  C33  C24  aromatic  1.393  0.020  1.393
 HKZ  C25  C24  aromatic  1.391  0.020  1.391
 HKZ  C24  C21  single    1.508  0.020  1.508
 HKZ  CL1  C2   single    1.722  0.020  1.722
 HKZ  C21  C15  single    1.494  0.020  1.494
 HKZ  C2   C9   aromatic  1.384  0.020  1.384
 HKZ  C2   C3   aromatic  1.391  0.020  1.391
 HKZ  C17  C16  single    1.482  0.020  1.482
 HKZ  C15  C16  aromatic  1.367  0.020  1.367
 HKZ  C15  N14  aromatic  1.365  0.020  1.365
 HKZ  C16  N12  aromatic  1.381  0.020  1.381
 HKZ  C9   C7   aromatic  1.386  0.020  1.386
 HKZ  N14  C13  aromatic  1.306  0.020  1.306
 HKZ  N12  C13  aromatic  1.364  0.020  1.364
 HKZ  N12  C3   single    1.406  0.020  1.406
 HKZ  C13  C35  single    1.442  0.020  1.442
 HKZ  C3   C4   aromatic  1.390  0.020  1.390
 HKZ  O36  C35  aromatic  1.348  0.020  1.348
 HKZ  O36  C37  aromatic  1.349  0.020  1.349
 HKZ  C35  C41  aromatic  1.361  0.020  1.361
 HKZ  C37  C39  aromatic  1.354  0.020  1.354
 HKZ  C41  C39  aromatic  1.424  0.020  1.424
 HKZ  C7   C5   aromatic  1.386  0.020  1.386
 HKZ  C4   C5   aromatic  1.385  0.020  1.385
 HKZ  C4   CL2  single    1.722  0.020  1.722
 HKZ  C41  H1   single    0.930  0.020  1.080
 HKZ  C17  H2   single    0.970  0.020  1.090
 HKZ  C17  H3   single    0.970  0.020  1.090
 HKZ  C17  H4   single    0.970  0.020  1.090
 HKZ  C21  H5   single    0.970  0.020  1.090
 HKZ  C21  H6   single    0.970  0.020  1.090
 HKZ  C25  H7   single    0.930  0.020  1.080
 HKZ  C27  H8   single    0.930  0.020  1.080
 HKZ  C29  H9   single    0.930  0.020  1.080
 HKZ  C5   H10  single    0.930  0.020  1.080
 HKZ  C7   H11  single    0.930  0.020  1.080
 HKZ  C9   H12  single    0.930  0.020  1.080
 HKZ  C31  H13  single    0.930  0.020  1.080
 HKZ  C33  H14  single    0.930  0.020  1.080
 HKZ  C37  H15  single    0.930  0.020  1.080
 HKZ  C39  H16  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
 HKZ  C9   C2   CL1  119.99  3.000
 HKZ  C9   C2   C3   121.16  3.000
 HKZ  CL1  C2   C3   118.84  3.000
 HKZ  N12  C3   C4   120.79  3.000
 HKZ  C4   C3   C2   118.63  3.000
 HKZ  N12  C3   C2   120.57  3.000
 HKZ  H1   C41  C39  127.73  3.000
 HKZ  H1   C41  C35  126.30  3.000
 HKZ  C39  C41  C35  105.96  3.000
 HKZ  C35  C13  N14  123.67  3.000
 HKZ  C35  C13  N12  125.48  3.000
 HKZ  N14  C13  N12  110.85  3.000
 HKZ  N14  C15  C21  121.10  3.000
 HKZ  N14  C15  C16  110.36  3.000
 HKZ  C21  C15  C16  128.52  3.000
 HKZ  N12  C16  C17  122.34  3.000
 HKZ  N12  C16  C15  104.95  3.000
 HKZ  C17  C16  C15  132.71  3.000
 HKZ  H4   C17  H3   107.33  3.000
 HKZ  H4   C17  H2   107.54  3.000
 HKZ  H3   C17  H2   107.67  3.000
 HKZ  H4   C17  C16  109.96  3.000
 HKZ  H3   C17  C16  112.10  3.000
 HKZ  H2   C17  C16  112.02  3.000
 HKZ  H6   C21  H5   106.59  3.000
 HKZ  H6   C21  C24  109.87  3.000
 HKZ  H5   C21  C24  109.65  3.000
 HKZ  H6   C21  C15  109.63  3.000
 HKZ  H5   C21  C15  109.37  3.000
 HKZ  C24  C21  C15  111.59  3.000
 HKZ  C33  C24  C25  118.64  3.000
 HKZ  C25  C24  C21  120.93  3.000
 HKZ  C33  C24  C21  120.40  3.000
 HKZ  H7   C25  C27  119.68  3.000
 HKZ  H7   C25  C24  119.53  3.000
 HKZ  C27  C25  C24  120.79  3.000
 HKZ  H8   C27  C29  120.09  3.000
 HKZ  H8   C27  C25  119.78  3.000
 HKZ  C29  C27  C25  120.13  3.000
 HKZ  H9   C29  C31  120.16  3.000
 HKZ  H9   C29  C27  120.32  3.000
 HKZ  C31  C29  C27  119.52  3.000
 HKZ  CL2  C4   C5   119.98  3.000
 HKZ  CL2  C4   C3   118.93  3.000
 HKZ  C5   C4   C3   121.09  3.000
 HKZ  H10  C5   C7   120.66  3.000
 HKZ  H10  C5   C4   120.25  3.000
 HKZ  C7   C5   C4   119.09  3.000
 HKZ  H11  C7   C9   119.54  3.000
 HKZ  H11  C7   C5   119.47  3.000
 HKZ  C9   C7   C5   120.99  3.000
 HKZ  H12  C9   C7   120.71  3.000
 HKZ  H12  C9   C2   120.26  3.000
 HKZ  C7   C9   C2   119.03  3.000
 HKZ  C16  N12  C13  107.36  3.000
 HKZ  C13  N12  C3   128.15  3.000
 HKZ  C16  N12  C3   124.44  3.000
 HKZ  C15  N14  C13  106.49  3.000
 HKZ  H13  C31  C33  119.82  3.000
 HKZ  H13  C31  C29  120.05  3.000
 HKZ  C33  C31  C29  120.13  3.000
 HKZ  H14  C33  C31  119.56  3.000
 HKZ  H14  C33  C24  119.65  3.000
 HKZ  C31  C33  C24  120.79  3.000
 HKZ  O36  C35  C13  119.41  3.000
 HKZ  O36  C35  C41  110.07  3.000
 HKZ  C13  C35  C41  130.51  3.000
 HKZ  C37  O36  C35  107.55  3.000
 HKZ  H15  C37  C39  133.23  3.000
 HKZ  H15  C37  O36  116.55  3.000
 HKZ  C39  C37  O36  110.22  3.000
 HKZ  H16  C39  C37  126.44  3.000
 HKZ  H16  C39  C41  127.37  3.000
 HKZ  C37  C39  C41  106.19  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
 HKZ  CONST_01  C5   C7   C9   C2     0.00   0.0  0
 HKZ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 HKZ  CONST_05  C7   C9   C2   C3     0.00   0.0  0
 HKZ  CONST_06  C15  C16  N12  C3   180.00   0.0  0
 HKZ  CONST_07  N14  C13  N12  C3   180.00   0.0  0
 HKZ  CONST_08  C35  C13  N12  C3     0.00   0.0  0
 HKZ  CONST_09  C7   C5   C4   C3     0.00   0.0  0
 HKZ  CONST_10  N14  C13  C35  C41    0.00   0.0  0
 HKZ  CONST_11  N12  C13  C35  C41  180.00   0.0  0
 HKZ  CONST_12  C37  O36  C35  C41    0.00   0.0  0
 HKZ  CONST_13  O36  C37  C39  C41    0.00   0.0  0
 HKZ  CONST_14  C16  C15  N14  C13    0.00   0.0  0
 HKZ  CONST_15  C15  C16  N12  C13    0.00   0.0  0
 HKZ  CONST_17  C37  O36  C35  C13  180.00   0.0  0
 HKZ  CONST_18  C39  C41  C35  C13  180.00   0.0  0
 HKZ  CONST_19  N12  C13  N14  C15    0.00   0.0  0
 HKZ  CONST_20  C35  C13  N14  C15  180.00   0.0  0
 HKZ  CONST_21  N14  C13  N12  C16    0.00   0.0  0
 HKZ  CONST_22  C35  C13  N12  C16  180.00   0.0  0
 HKZ  CONST_24  C29  C31  C33  C24    0.00   0.0  0
 HKZ  CONST_25  C29  C27  C25  C24    0.00   0.0  0
 HKZ  CONST_26  C31  C29  C27  C25    0.00   0.0  0
 HKZ  CONST_27  C31  C33  C24  C25    0.00   0.0  0
 HKZ  CONST_28  C33  C31  C29  C27    0.00   0.0  0
 HKZ  CONST_29  C33  C24  C25  C27    0.00   0.0  0
 HKZ  CONST_30  C9   C2   C3   C4     0.00   0.0  0
 HKZ  CONST_31  C9   C7   C5   C4     0.00   0.0  0
 HKZ  CONST_32  N12  C3   C4   C5   180.00   0.0  0
 HKZ  CONST_33  N12  C3   C2   C9   180.00   0.0  0
 HKZ  CONST_34  N14  C15  C16  N12    0.00   0.0  0
 HKZ  CONST_35  O36  C35  C13  N12    0.00   0.0  0
 HKZ  CONST_36  O36  C35  C13  N14  180.00   0.0  0
 HKZ  CONST_37  C39  C37  O36  C35    0.00   0.0  0
 HKZ  CONST_38  C37  C39  C41  C35    0.00   0.0  0
 HKZ  CONST_39  C39  C41  C35  O36    0.00   0.0  0
 HKZ  CONST_40  CL2  C4   C3   C2   180.00   0.0  0
 HKZ  CONST_41  C17  C16  N12  C3     0.00   0.0  0
 HKZ  CONST_42  C21  C15  N14  C13  180.00   0.0  0
 HKZ  CONST_43  C17  C16  N12  C13  180.00   0.0  0
 HKZ  CONST_44  N14  C15  C16  C17  180.00   0.0  0
 HKZ  CONST_45  C31  C33  C24  C21  180.00   0.0  0
 HKZ  CONST_46  C27  C25  C24  C21  180.00   0.0  0
 HKZ  CONST_47  N12  C16  C15  C21  180.00   0.0  0
 HKZ  CONST_48  C7   C9   C2   CL1  180.00   0.0  0
 HKZ  CONST_49  N12  C3   C2   CL1    0.00   0.0  0
 HKZ  CONST_50  C4   C3   C2   CL1  180.00   0.0  0
 HKZ  CONST_51  CL2  C4   C5   C7   180.00   0.0  0
 HKZ  CONST_52  N12  C3   C4   CL2    0.00   0.0  0
 HKZ  CONST_53  H11  C7   C9   C2   180.00   0.0  0
 HKZ  CONST_54  H12  C9   C2   C3   180.00   0.0  0
 HKZ  CONST_55  H10  C5   C4   C3   180.00   0.0  0
 HKZ  CONST_56  H15  C37  C39  C41  180.00   0.0  0
 HKZ  CONST_57  H1   C41  C35  C13    0.00   0.0  0
 HKZ  CONST_58  H13  C31  C33  C24  180.00   0.0  0
 HKZ  CONST_59  H8   C27  C25  C24  180.00   0.0  0
 HKZ  CONST_60  H9   C29  C27  C25  180.00   0.0  0
 HKZ  CONST_61  H14  C33  C24  C25  180.00   0.0  0
 HKZ  CONST_62  H7   C25  C27  C29  180.00   0.0  0
 HKZ  CONST_63  H16  C39  C41  C35  180.00   0.0  0
 HKZ  Var_01    C33  C24  C21  C15  -78.76  30.0  2
 HKZ  Var_02    C24  C21  C15  C16  110.26  30.0  2
 HKZ  Var_03    H2   C17  C16  C15  118.62  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
 HKZ  plan-1  C3   0.020
 HKZ  plan-1  C13  0.020
 HKZ  plan-1  C15  0.020
 HKZ  plan-1  C16  0.020
 HKZ  plan-1  C17  0.020
 HKZ  plan-1  C21  0.020
 HKZ  plan-1  N12  0.020
 HKZ  plan-1  N14  0.020
 HKZ  plan-1  C35  0.020
 HKZ  plan-2  C41  0.020
 HKZ  plan-2  C13  0.020
 HKZ  plan-2  C35  0.020
 HKZ  plan-2  O36  0.020
 HKZ  plan-2  C37  0.020
 HKZ  plan-2  C39  0.020
 HKZ  plan-2  H1   0.020
 HKZ  plan-2  H15  0.020
 HKZ  plan-2  H16  0.020
 HKZ  plan-3  C2   0.020
 HKZ  plan-3  C3   0.020
 HKZ  plan-3  CL1  0.020
 HKZ  plan-3  C4   0.020
 HKZ  plan-3  C5   0.020
 HKZ  plan-3  C7   0.020
 HKZ  plan-3  C9   0.020
 HKZ  plan-3  CL2  0.020
 HKZ  plan-3  N12  0.020
 HKZ  plan-3  H10  0.020
 HKZ  plan-3  H11  0.020
 HKZ  plan-3  H12  0.020
 HKZ  plan-4  C21  0.020
 HKZ  plan-4  C24  0.020
 HKZ  plan-4  C25  0.020
 HKZ  plan-4  C27  0.020
 HKZ  plan-4  C29  0.020
 HKZ  plan-4  C31  0.020
 HKZ  plan-4  C33  0.020
 HKZ  plan-4  H7   0.020
 HKZ  plan-4  H8   0.020
 HKZ  plan-4  H9   0.020
 HKZ  plan-4  H13  0.020
 HKZ  plan-4  H14  0.020

