# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 23:40:43 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
#
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
 BZ6  BZ6  4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole  ligand  43  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZ6
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
 BZ6  C01  C  CH3   0  -0.438   5.9614   2.3438   0.4176
 BZ6  C03  C  CR6   0   0.378   3.7409   1.8480  -0.2542
 BZ6  C04  C  CR16  0  -0.330   2.7585   1.9247  -1.2454
 BZ6  C05  C  CR16  0  -0.272   1.4998   1.4041  -1.0215
 BZ6  C06  C  CR6   0   0.041   1.1780   0.7900   0.1915
 BZ6  C07  C  CR5   0   0.290  -0.1614   0.2378   0.4170
 BZ6  C10  C  CR6   0   0.386  -3.5893   0.5873   0.0866
 BZ6  C11  C  CR16  0  -0.307  -3.7886   1.8598  -0.4413
 BZ6  C12  C  CR16  0  -0.245  -5.0775   2.3012  -0.6985
 BZ6  C13  C  CR16  0  -0.265  -6.1722   1.4901  -0.4329
 BZ6  C14  C  CR16  0  -0.248  -5.9643   0.2222   0.0917
 BZ6  C15  C  CR16  0  -0.323  -4.6810  -0.2344   0.3509
 BZ6  C16  C  CR15  0   0.029  -1.8940  -1.0176   0.9371
 BZ6  C17  C  CR5   0  -0.165  -0.5260  -1.0020   1.0020
 BZ6  C18  C  CH2   0  -0.465   0.3393  -2.1173   1.4884
 BZ6  C20  C  CR15  0  -0.093   2.2433  -2.6115  -0.0956
 BZ6  C21  C  CR15  0  -0.223   2.3789  -3.4791  -1.1413
 BZ6  C23  C  CR15  0   0.101   0.4264  -3.7934  -0.3597
 BZ6  C24  C  CR16  0  -0.303   2.1591   0.7338   1.1747
 BZ6  C25  C  CR16  0  -0.367   3.4308   1.2503   0.9651
 BZ6  N08  N  N     0  -0.300  -1.2327   0.9017   0.0325
 BZ6  N09  N  NR5   0  -0.418  -2.2793   0.1386   0.3509
 BZ6  N19  N  NR5   0  -0.385   0.9887  -2.8296   0.3998
 BZ6  N22  N  N     0  -0.455   1.2373  -4.2141  -1.2965
 BZ6  O02  O  O2    0  -0.468   4.9402   2.3724  -0.5608
 BZ6  H1   H  HCH3  0   0.230   5.6825   2.9045   1.3132
 BZ6  H2   H  HCH3  0   0.230   6.2209   1.3227   0.7081
 BZ6  H3   H  HCH3  0   0.261   6.8329   2.8134  -0.0311
 BZ6  H4   H  HCR6  0   0.265   2.9950   2.3915  -2.1936
 BZ6  H5   H  HCR6  0   0.254   0.7568   1.4639  -1.8063
 BZ6  H6   H  HCR6  0   0.279  -2.9439   2.5006  -0.6482
 BZ6  H7   H  HCR6  0   0.264  -5.2230   3.2915  -1.1096
 BZ6  H8   H  HCR6  0   0.262  -7.1753   1.8417  -0.6325
 BZ6  H9   H  HCR6  0   0.266  -6.8054  -0.4250   0.3020
 BZ6  H10  H  HCR6  0   0.280  -4.5522  -1.2297   0.7532
 BZ6  H11  H  HCR5  0   0.311  -2.5902  -1.7714   1.2653
 BZ6  H12  H  HCH2  0   0.286   1.1170  -1.7697   2.1655
 BZ6  H13  H  HCH2  0   0.298  -0.2629  -2.8324   2.0486
 BZ6  H15  H  HCR5  0   0.250   3.2379  -3.6133  -1.7806
 BZ6  H16  H  HCR5  0   0.278  -0.5750  -4.1553  -0.1771
 BZ6  H17  H  HCR6  0   0.263   1.9369   0.2965   2.1401
 BZ6  H18  H  HCR6  0   0.283   4.1550   1.1817   1.7647
 BZ6  H14  H  HCR5  0   0.286   2.9119  -1.8816   0.3284

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
 BZ6  C01  O02  single    1.414  0.020  1.414
 BZ6  O02  C03  single    1.344  0.020  1.344
 BZ6  C25  C03  aromatic  1.393  0.020  1.393
 BZ6  C25  C24  aromatic  1.388  0.020  1.388
 BZ6  C03  C04  aromatic  1.398  0.020  1.398
 BZ6  N22  C21  aromatic  1.367  0.020  1.367
 BZ6  N22  C23  aromatic  1.309  0.020  1.309
 BZ6  C24  C06  aromatic  1.390  0.020  1.390
 BZ6  C21  C20  aromatic  1.365  0.020  1.365
 BZ6  C04  C05  aromatic  1.380  0.020  1.380
 BZ6  C23  N19  aromatic  1.350  0.020  1.350
 BZ6  C06  C05  aromatic  1.397  0.020  1.397
 BZ6  C06  C07  single    1.466  0.020  1.466
 BZ6  C20  N19  aromatic  1.366  0.020  1.366
 BZ6  N19  C18  single    1.454  0.020  1.454
 BZ6  C07  N08  aromatic  1.318  0.020  1.318
 BZ6  C07  C17  aromatic  1.418  0.020  1.418
 BZ6  N08  N09  aromatic  1.334  0.020  1.334
 BZ6  C17  C18  single    1.493  0.020  1.493
 BZ6  C17  C16  aromatic  1.370  0.020  1.370
 BZ6  N09  C10  single    1.410  0.020  1.410
 BZ6  N09  C16  aromatic  1.352  0.020  1.352
 BZ6  C15  C10  aromatic  1.392  0.020  1.392
 BZ6  C15  C14  aromatic  1.387  0.020  1.387
 BZ6  C10  C11  aromatic  1.392  0.020  1.392
 BZ6  C14  C13  aromatic  1.388  0.020  1.388
 BZ6  C11  C12  aromatic  1.386  0.020  1.386
 BZ6  C13  C12  aromatic  1.388  0.020  1.388
 BZ6  C01  H1   single    0.970  0.020  1.090
 BZ6  C01  H2   single    0.970  0.020  1.090
 BZ6  C01  H3   single    0.970  0.020  1.090
 BZ6  C04  H4   single    0.930  0.020  1.080
 BZ6  C05  H5   single    0.930  0.020  1.080
 BZ6  C11  H6   single    0.930  0.020  1.080
 BZ6  C12  H7   single    0.930  0.020  1.080
 BZ6  C13  H8   single    0.930  0.020  1.080
 BZ6  C14  H9   single    0.930  0.020  1.080
 BZ6  C15  H10  single    0.930  0.020  1.080
 BZ6  C16  H11  single    0.930  0.020  1.080
 BZ6  C18  H12  single    0.970  0.020  1.090
 BZ6  C18  H13  single    0.970  0.020  1.090
 BZ6  C20  H14  single    0.930  0.020  1.080
 BZ6  C21  H15  single    0.930  0.020  1.080
 BZ6  C23  H16  single    0.930  0.020  1.080
 BZ6  C24  H17  single    0.930  0.020  1.080
 BZ6  C25  H18  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
 BZ6  H3   C01  H2   108.84  3.000
 BZ6  H3   C01  H1   108.74  3.000
 BZ6  H2   C01  H1   108.79  3.000
 BZ6  H3   C01  O02  106.53  3.000
 BZ6  H2   C01  O02  111.98  3.000
 BZ6  H1   C01  O02  111.86  3.000
 BZ6  O02  C03  C25  124.45  3.000
 BZ6  C25  C03  C04  119.20  3.000
 BZ6  O02  C03  C04  116.35  3.000
 BZ6  H4   C04  C05  120.24  3.000
 BZ6  H4   C04  C03  119.41  3.000
 BZ6  C05  C04  C03  120.35  3.000
 BZ6  H5   C05  C06  119.71  3.000
 BZ6  H5   C05  C04  119.18  3.000
 BZ6  C06  C05  C04  121.11  3.000
 BZ6  C24  C06  C07  121.38  3.000
 BZ6  C07  C06  C05  120.63  3.000
 BZ6  C24  C06  C05  117.99  3.000
 BZ6  N08  C07  C17  110.60  3.000
 BZ6  C17  C07  C06  128.86  3.000
 BZ6  N08  C07  C06  120.53  3.000
 BZ6  N09  C10  C15  120.36  3.000
 BZ6  C15  C10  C11  119.96  3.000
 BZ6  N09  C10  C11  119.67  3.000
 BZ6  H6   C11  C12  120.17  3.000
 BZ6  H6   C11  C10  120.20  3.000
 BZ6  C12  C11  C10  119.63  3.000
 BZ6  H7   C12  C13  120.10  3.000
 BZ6  H7   C12  C11  119.13  3.000
 BZ6  C13  C12  C11  120.78  3.000
 BZ6  H8   C13  C14  120.38  3.000
 BZ6  H8   C13  C12  120.41  3.000
 BZ6  C14  C13  C12  119.21  3.000
 BZ6  H9   C14  C15  119.09  3.000
 BZ6  H9   C14  C13  120.24  3.000
 BZ6  C15  C14  C13  120.67  3.000
 BZ6  H10  C15  C14  118.88  3.000
 BZ6  H10  C15  C10  121.38  3.000
 BZ6  C14  C15  C10  119.74  3.000
 BZ6  H11  C16  N09  123.11  3.000
 BZ6  H11  C16  C17  129.72  3.000
 BZ6  N09  C16  C17  107.18  3.000
 BZ6  C18  C17  C16  125.86  3.000
 BZ6  C16  C17  C07  104.31  3.000
 BZ6  C18  C17  C07  129.66  3.000
 BZ6  H13  C18  H12  106.53  3.000
 BZ6  H13  C18  N19  108.07  3.000
 BZ6  H12  C18  N19  107.65  3.000
 BZ6  H13  C18  C17  109.72  3.000
 BZ6  H12  C18  C17  112.23  3.000
 BZ6  N19  C18  C17  112.39  3.000
 BZ6  H14  C20  N19  122.38  3.000
 BZ6  H14  C20  C21  132.11  3.000
 BZ6  N19  C20  C21  105.51  3.000
 BZ6  H15  C21  N22  122.06  3.000
 BZ6  H15  C21  C20  127.72  3.000
 BZ6  N22  C21  C20  110.23  3.000
 BZ6  H16  C23  N22  125.99  3.000
 BZ6  H16  C23  N19  122.02  3.000
 BZ6  N22  C23  N19  111.98  3.000
 BZ6  H17  C24  C25  118.21  3.000
 BZ6  H17  C24  C06  120.14  3.000
 BZ6  C25  C24  C06  121.64  3.000
 BZ6  H18  C25  C24  118.58  3.000
 BZ6  H18  C25  C03  121.71  3.000
 BZ6  C24  C25  C03  119.72  3.000
 BZ6  N09  N08  C07  106.26  3.000
 BZ6  N08  N09  C16  111.66  3.000
 BZ6  C16  N09  C10  128.18  3.000
 BZ6  N08  N09  C10  120.15  3.000
 BZ6  C23  N19  C20  107.00  3.000
 BZ6  C20  N19  C18  127.11  3.000
 BZ6  C23  N19  C18  125.80  3.000
 BZ6  C23  N22  C21  105.27  3.000
 BZ6  C03  O02  C01  118.58  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
 BZ6  CONST_01  C06  C24  C25  C03    0.00   0.0  0
 BZ6  CONST_02  C06  C05  C04  C03    0.00   0.0  0
 BZ6  CONST_03  C24  C25  C03  C04    0.00   0.0  0
 BZ6  CONST_04  C24  C06  C05  C04    0.00   0.0  0
 BZ6  CONST_05  C07  C06  C05  C04  180.00   0.0  0
 BZ6  CONST_06  C25  C03  C04  C05    0.00   0.0  0
 BZ6  CONST_07  C25  C24  C06  C05    0.00   0.0  0
 BZ6  CONST_10  N09  N08  C07  C06  180.00   0.0  0
 BZ6  CONST_11  C16  C17  C07  C06  180.00   0.0  0
 BZ6  CONST_12  C25  C24  C06  C07  180.00   0.0  0
 BZ6  CONST_13  C10  N09  N08  C07  180.00   0.0  0
 BZ6  CONST_14  C16  N09  N08  C07    0.00   0.0  0
 BZ6  CONST_15  N09  C16  C17  C07    0.00   0.0  0
 BZ6  CONST_16  C17  C16  N09  C10  180.00   0.0  0
 BZ6  CONST_17  C13  C14  C15  C10    0.00   0.0  0
 BZ6  CONST_18  C13  C12  C11  C10    0.00   0.0  0
 BZ6  CONST_19  N08  N09  C10  C11    0.00   0.0  0
 BZ6  CONST_20  C16  N09  C10  C11  180.00   0.0  0
 BZ6  CONST_21  C14  C15  C10  C11    0.00   0.0  0
 BZ6  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 BZ6  CONST_23  N09  C10  C11  C12  180.00   0.0  0
 BZ6  CONST_24  C15  C10  C11  C12    0.00   0.0  0
 BZ6  CONST_25  C15  C14  C13  C12    0.00   0.0  0
 BZ6  CONST_26  N09  C10  C15  C14  180.00   0.0  0
 BZ6  CONST_27  N08  N09  C10  C15  180.00   0.0  0
 BZ6  CONST_28  C16  N09  C10  C15    0.00   0.0  0
 BZ6  CONST_29  N08  C07  C17  C16    0.00   0.0  0
 BZ6  CONST_31  N09  N08  C07  C17    0.00   0.0  0
 BZ6  CONST_32  N08  N09  C16  C17    0.00   0.0  0
 BZ6  CONST_33  C23  N22  C21  C20    0.00   0.0  0
 BZ6  CONST_34  N22  C23  N19  C20    0.00   0.0  0
 BZ6  CONST_35  N19  C23  N22  C21    0.00   0.0  0
 BZ6  CONST_36  C23  N19  C20  C21    0.00   0.0  0
 BZ6  CONST_38  N22  C21  C20  N19    0.00   0.0  0
 BZ6  CONST_39  O02  C03  C04  C05  180.00   0.0  0
 BZ6  CONST_40  C18  C17  C07  C06    0.00   0.0  0
 BZ6  CONST_41  N22  C23  N19  C18  180.00   0.0  0
 BZ6  CONST_42  C21  C20  N19  C18  180.00   0.0  0
 BZ6  CONST_43  N08  C07  C17  C18  180.00   0.0  0
 BZ6  CONST_44  N09  C16  C17  C18  180.00   0.0  0
 BZ6  CONST_45  O02  C03  C25  C24  180.00   0.0  0
 BZ6  CONST_46  H17  C24  C25  C03  180.00   0.0  0
 BZ6  CONST_47  H5   C05  C04  C03  180.00   0.0  0
 BZ6  CONST_48  H18  C25  C03  C04  180.00   0.0  0
 BZ6  CONST_49  H4   C04  C05  C06  180.00   0.0  0
 BZ6  CONST_50  H11  C16  C17  C07  180.00   0.0  0
 BZ6  CONST_51  H9   C14  C15  C10  180.00   0.0  0
 BZ6  CONST_52  H7   C12  C11  C10  180.00   0.0  0
 BZ6  CONST_53  H10  C15  C10  C11  180.00   0.0  0
 BZ6  CONST_54  H8   C13  C12  C11  180.00   0.0  0
 BZ6  CONST_55  H6   C11  C12  C13  180.00   0.0  0
 BZ6  CONST_56  H16  C23  N19  C20  180.00   0.0  0
 BZ6  CONST_57  H15  C21  N22  C23  180.00   0.0  0
 BZ6  CONST_58  H14  C20  N19  C23  180.00   0.0  0
 BZ6  Var_01    N19  C18  C17  C07  -70.42  30.0  2
 BZ6  Var_02    C23  N19  C18  C17  -81.24  30.0  2
 BZ6  Var_03    C25  C03  O02  C01   -1.11  30.0  2
 BZ6  Var_04    H1   C01  O02  C03  -61.22  30.0  3

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
 BZ6  plan-1  C06  0.020
 BZ6  plan-1  C07  0.020
 BZ6  plan-1  C10  0.020
 BZ6  plan-1  C16  0.020
 BZ6  plan-1  C17  0.020
 BZ6  plan-1  C18  0.020
 BZ6  plan-1  N08  0.020
 BZ6  plan-1  N09  0.020
 BZ6  plan-1  H11  0.020
 BZ6  plan-2  C18  0.020
 BZ6  plan-2  C20  0.020
 BZ6  plan-2  C21  0.020
 BZ6  plan-2  C23  0.020
 BZ6  plan-2  N19  0.020
 BZ6  plan-2  N22  0.020
 BZ6  plan-2  H15  0.020
 BZ6  plan-2  H16  0.020
 BZ6  plan-2  H14  0.020
 BZ6  plan-3  C10  0.020
 BZ6  plan-3  C11  0.020
 BZ6  plan-3  C12  0.020
 BZ6  plan-3  C13  0.020
 BZ6  plan-3  C14  0.020
 BZ6  plan-3  C15  0.020
 BZ6  plan-3  N09  0.020
 BZ6  plan-3  H6   0.020
 BZ6  plan-3  H7   0.020
 BZ6  plan-3  H8   0.020
 BZ6  plan-3  H9   0.020
 BZ6  plan-3  H10  0.020
 BZ6  plan-4  C03  0.020
 BZ6  plan-4  C04  0.020
 BZ6  plan-4  C05  0.020
 BZ6  plan-4  C06  0.020
 BZ6  plan-4  C07  0.020
 BZ6  plan-4  C24  0.020
 BZ6  plan-4  C25  0.020
 BZ6  plan-4  O02  0.020
 BZ6  plan-4  H4   0.020
 BZ6  plan-4  H5   0.020
 BZ6  plan-4  H17  0.020
 BZ6  plan-4  H18  0.020

