# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 05:39:52 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5cnn(C)c5C
#
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
 VJZ  VJZ  "5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine"
  ligand  54  31  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VJZ
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
 VJZ  C1   C  CH2   0  -0.439  27.5656  15.8644  20.5416
 VJZ  C2   C  CR6   0  -0.027  26.4122  16.0772  19.5987
 VJZ  C3   C  CR16  0  -0.180  25.0791  16.1928  20.0902
 VJZ  N6   N  NR5   0  -0.314  23.6982   6.4085  27.1983
 VJZ  C7   C  CR15  0  -0.120  25.5403  16.2943  16.0355
 VJZ  C8   C  CR16  0   0.015  26.6290  16.1070  18.2585
 VJZ  C9   C  CR5   0   0.747  26.9832  14.2199  22.1932
 VJZ  C10  C  CR5   0   0.451  26.1899  13.0168  23.7517
 VJZ  C11  C  CR6   0  -0.057  25.8303  11.7726  24.4097
 VJZ  C12  C  CR16  0  -0.267  26.0379  10.5706  23.7238
 VJZ  C13  C  CR16  0  -0.329  25.6762   9.3590  24.2756
 VJZ  C14  C  CR6   0   0.109  25.0967   9.3026  25.5439
 VJZ  C15  C  CR16  0  -0.399  24.9210  10.5032  26.2322
 VJZ  C16  C  CR6   0   0.130  25.2664  11.7397  25.6980
 VJZ  C19  C  CR15  0  -0.088  25.3717   6.7869  25.9788
 VJZ  C20  C  CH3   0  -0.527  22.7563   5.6212  27.9582
 VJZ  C21  C  CR5   0   0.416  23.6121   7.7244  26.9218
 VJZ  C22  C  CH3   0  -0.764  22.4848   8.5687  27.3978
 VJZ  N5   N  N     0  -0.280  24.7567   5.8259  26.6341
 VJZ  C18  C  CR5   0  -0.197  24.7079   8.0211  26.1225
 VJZ  C17  C  CH3   0  -0.732  25.0314  12.9685  26.5250
 VJZ  O    O  O     0  -0.450  26.8266  12.9415  22.5488
 VJZ  N3   N  N     0  -0.319  25.9876  14.2431  24.0771
 VJZ  N4   N  N     0  -0.382  26.4904  15.0351  23.0784
 VJZ  N    N  NT    0  -0.507  27.6190  14.5006  21.0475
 VJZ  C    C  CH3   0  -0.539  27.9365  13.4453  20.1041
 VJZ  N2   N  N     0  -0.507  25.5754  16.2442  17.4038
 VJZ  C6   C  CR15  0  -0.202  24.2153  16.4320  15.7201
 VJZ  N1   N  N     0  -0.476  23.4342  16.4691  16.8280
 VJZ  C5   C  CR56  0   0.521  24.2675  16.3533  17.8447
 VJZ  C4   C  CR16  0  -0.381  24.0285  16.3289  19.2355
 VJZ  H1   H  HCH2  0   0.286  28.5098  16.0689  20.0346
 VJZ  H2   H  HCH2  0   0.291  27.5037  16.5468  21.3887
 VJZ  H3   H  HCR6  0   0.267  24.9100  16.1791  21.1588
 VJZ  H4   H  HCR5  0   0.297  26.4303  16.2284  15.4333
 VJZ  H5   H  HCR6  0   0.307  27.6096  16.0258  17.8099
 VJZ  H6   H  HCR6  0   0.259  26.4720  10.5747  22.7333
 VJZ  H7   H  HCR6  0   0.251  25.8257   8.4505  23.7063
 VJZ  H8   H  HCR6  0   0.258  24.5179  10.4801  27.2373
 VJZ  H9   H  HCR5  0   0.254  26.2849   6.5836  25.4383
 VJZ  H10  H  HCH3  0   0.271  23.2258   4.6747  28.2074
 VJZ  H11  H  HCH3  0   0.260  22.4871   6.1339  28.8793
 VJZ  H12  H  HCH3  0   0.257  21.8496   5.4274  27.3850
 VJZ  H13  H  HCH3  0   0.266  21.5326   8.0422  27.3283
 VJZ  H14  H  HCH3  0   0.263  22.6163   8.8739  28.4378
 VJZ  H15  H  HCH3  0   0.265  22.4079   9.4716  26.7961
 VJZ  H16  H  HCH3  0   0.248  24.3003  13.6314  26.0622
 VJZ  H17  H  HCH3  0   0.249  24.6615  12.6934  27.5112
 VJZ  H18  H  HCH3  0   0.245  25.9433  13.5514  26.6528
 VJZ  H19  H  HCH3  0   0.265  28.4085  12.6028  20.6048
 VJZ  H20  H  HCH3  0   0.245  27.0594  13.0875  19.5598
 VJZ  H21  H  HCH3  0   0.259  28.6482  13.8391  19.3821
 VJZ  H22  H  HCR5  0   0.256  23.7938  16.5055  14.7288
 VJZ  H23  H  HCR6  0   0.276  23.0121  16.4227  19.5918

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
 VJZ  C6   C7   aromatic  1.369  0.020  1.369
 VJZ  C6   N1   aromatic  1.356  0.020  1.356
 VJZ  C7   N2   aromatic  1.370  0.020  1.370
 VJZ  N1   C5   aromatic  1.320  0.020  1.320
 VJZ  N2   C5   aromatic  1.385  0.020  1.385
 VJZ  N2   C8   aromatic  1.364  0.020  1.364
 VJZ  C5   C4   aromatic  1.411  0.020  1.411
 VJZ  C8   C2   aromatic  1.358  0.020  1.358
 VJZ  C4   C3   aromatic  1.361  0.020  1.361
 VJZ  C2   C3   aromatic  1.426  0.020  1.426
 VJZ  C2   C1   single    1.505  0.020  1.505
 VJZ  C    N    single    1.451  0.020  1.451
 VJZ  C1   N    single    1.456  0.020  1.456
 VJZ  N    C9   single    1.340  0.020  1.340
 VJZ  C9   O    aromatic  1.336  0.020  1.336
 VJZ  C9   N4   aromatic  1.300  0.020  1.300
 VJZ  O    C10  aromatic  1.363  0.020  1.363
 VJZ  N4   N3   aromatic  1.370  0.020  1.370
 VJZ  C10  N3   aromatic  1.285  0.020  1.285
 VJZ  C10  C11  single    1.453  0.020  1.453
 VJZ  C12  C11  aromatic  1.399  0.020  1.399
 VJZ  C12  C13  aromatic  1.380  0.020  1.380
 VJZ  C11  C16  aromatic  1.407  0.020  1.407
 VJZ  C13  C14  aromatic  1.396  0.020  1.396
 VJZ  C16  C17  single    1.500  0.020  1.500
 VJZ  C16  C15  aromatic  1.391  0.020  1.391
 VJZ  C14  C15  aromatic  1.395  0.020  1.395
 VJZ  C14  C18  single    1.459  0.020  1.459
 VJZ  C18  C19  aromatic  1.409  0.020  1.409
 VJZ  C18  C21  aromatic  1.388  0.020  1.388
 VJZ  C22  C21  single    1.487  0.020  1.487
 VJZ  C19  N5   aromatic  1.316  0.020  1.316
 VJZ  C21  N6   aromatic  1.347  0.020  1.347
 VJZ  N5   N6   aromatic  1.333  0.020  1.333
 VJZ  N6   C20  single    1.444  0.020  1.444
 VJZ  C1   H1   single    0.970  0.020  1.090
 VJZ  C1   H2   single    0.970  0.020  1.090
 VJZ  C3   H3   single    0.930  0.020  1.080
 VJZ  C7   H4   single    0.930  0.020  1.080
 VJZ  C8   H5   single    0.930  0.020  1.080
 VJZ  C12  H6   single    0.930  0.020  1.080
 VJZ  C13  H7   single    0.930  0.020  1.080
 VJZ  C15  H8   single    0.930  0.020  1.080
 VJZ  C19  H9   single    0.930  0.020  1.080
 VJZ  C20  H10  single    0.970  0.020  1.090
 VJZ  C20  H11  single    0.970  0.020  1.090
 VJZ  C20  H12  single    0.970  0.020  1.090
 VJZ  C22  H13  single    0.970  0.020  1.090
 VJZ  C22  H14  single    0.970  0.020  1.090
 VJZ  C22  H15  single    0.970  0.020  1.090
 VJZ  C17  H16  single    0.970  0.020  1.090
 VJZ  C17  H17  single    0.970  0.020  1.090
 VJZ  C17  H18  single    0.970  0.020  1.090
 VJZ  C    H19  single    0.970  0.020  1.090
 VJZ  C    H20  single    0.970  0.020  1.090
 VJZ  C    H21  single    0.970  0.020  1.090
 VJZ  C6   H22  single    0.930  0.020  1.080
 VJZ  C4   H23  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
 VJZ  H2   C1   H1   107.04  3.000
 VJZ  H2   C1   N    108.58  3.000
 VJZ  H1   C1   N    107.78  3.000
 VJZ  H2   C1   C2   110.79  3.000
 VJZ  H1   C1   C2   110.22  3.000
 VJZ  N    C1   C2   112.24  3.000
 VJZ  C8   C2   C3   119.20  3.000
 VJZ  C3   C2   C1   120.81  3.000
 VJZ  C8   C2   C1   119.94  3.000
 VJZ  H3   C3   C4   120.06  3.000
 VJZ  H3   C3   C2   119.05  3.000
 VJZ  C4   C3   C2   120.89  3.000
 VJZ  N5   N6   C21  112.99  3.000
 VJZ  N5   N6   C20  120.15  3.000
 VJZ  C21  N6   C20  126.79  3.000
 VJZ  H4   C7   C6   132.64  3.000
 VJZ  H4   C7   N2   122.37  3.000
 VJZ  C6   C7   N2   104.99  3.000
 VJZ  H5   C8   N2   116.63  3.000
 VJZ  H5   C8   C2   123.55  3.000
 VJZ  N2   C8   C2   119.83  3.000
 VJZ  N    C9   N4   129.09  3.000
 VJZ  N4   C9   O    111.98  3.000
 VJZ  N    C9   O    118.92  3.000
 VJZ  N3   C10  O    110.48  3.000
 VJZ  N3   C10  C11  131.59  3.000
 VJZ  O    C10  C11  117.90  3.000
 VJZ  C16  C11  C12  119.23  3.000
 VJZ  C16  C11  C10  122.28  3.000
 VJZ  C12  C11  C10  118.49  3.000
 VJZ  H6   C12  C13  118.36  3.000
 VJZ  H6   C12  C11  120.34  3.000
 VJZ  C13  C12  C11  121.29  3.000
 VJZ  H7   C13  C14  120.09  3.000
 VJZ  H7   C13  C12  119.37  3.000
 VJZ  C14  C13  C12  120.52  3.000
 VJZ  C18  C14  C15  121.79  3.000
 VJZ  C18  C14  C13  120.44  3.000
 VJZ  C15  C14  C13  117.78  3.000
 VJZ  H8   C15  C16  117.89  3.000
 VJZ  H8   C15  C14  119.11  3.000
 VJZ  C16  C15  C14  122.98  3.000
 VJZ  C17  C16  C15  118.54  3.000
 VJZ  C15  C16  C11  118.18  3.000
 VJZ  C17  C16  C11  123.28  3.000
 VJZ  H9   C19  C18  127.89  3.000
 VJZ  H9   C19  N5   120.45  3.000
 VJZ  C18  C19  N5   111.65  3.000
 VJZ  H12  C20  H11  108.85  3.000
 VJZ  H12  C20  H10  108.99  3.000
 VJZ  H11  C20  H10  108.88  3.000
 VJZ  H12  C20  N6   111.27  3.000
 VJZ  H11  C20  N6   110.49  3.000
 VJZ  H10  C20  N6   108.31  3.000
 VJZ  C18  C21  C22  131.41  3.000
 VJZ  C22  C21  N6   122.51  3.000
 VJZ  C18  C21  N6   106.04  3.000
 VJZ  H15  C22  H14  107.65  3.000
 VJZ  H15  C22  H13  107.69  3.000
 VJZ  H14  C22  H13  107.51  3.000
 VJZ  H15  C22  C21  110.36  3.000
 VJZ  H14  C22  C21  111.87  3.000
 VJZ  H13  C22  C21  111.56  3.000
 VJZ  C19  N5   N6   105.23  3.000
 VJZ  C21  C18  C19  104.09  3.000
 VJZ  C21  C18  C14  128.78  3.000
 VJZ  C19  C18  C14  127.13  3.000
 VJZ  H18  C17  H17  108.25  3.000
 VJZ  H18  C17  H16  106.60  3.000
 VJZ  H17  C17  H16  108.09  3.000
 VJZ  H18  C17  C16  111.83  3.000
 VJZ  H17  C17  C16  110.23  3.000
 VJZ  H16  C17  C16  111.67  3.000
 VJZ  C10  O    C9   103.69  3.000
 VJZ  N4   N3   C10  108.02  3.000
 VJZ  N3   N4   C9   105.83  3.000
 VJZ  C    N    C9   120.50  3.000
 VJZ  C9   N    C1   118.42  3.000
 VJZ  C    N    C1   117.62  3.000
 VJZ  H21  C    H20  108.25  3.000
 VJZ  H21  C    H19  107.59  3.000
 VJZ  H20  C    H19  108.90  3.000
 VJZ  H21  C    N    108.15  3.000
 VJZ  H20  C    N    112.74  3.000
 VJZ  H19  C    N    111.05  3.000
 VJZ  C5   N2   C8   122.56  3.000
 VJZ  C8   N2   C7   130.51  3.000
 VJZ  C5   N2   C7   106.92  3.000
 VJZ  H22  C6   N1   121.56  3.000
 VJZ  H22  C6   C7   126.60  3.000
 VJZ  N1   C6   C7   111.84  3.000
 VJZ  C5   N1   C6   105.27  3.000
 VJZ  C4   C5   N1   130.83  3.000
 VJZ  C4   C5   N2   118.19  3.000
 VJZ  N1   C5   N2   110.98  3.000
 VJZ  H23  C4   C5   118.84  3.000
 VJZ  H23  C4   C3   121.83  3.000
 VJZ  C5   C4   C3   119.33  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
 VJZ  CONST_01  C7   N2   C8   C2    180.00   0.0  0
 VJZ  CONST_02  C5   N2   C8   C2      0.00   0.0  0
 VJZ  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 VJZ  CONST_04  N1   C5   C4   C3    180.00   0.0  0
 VJZ  CONST_05  N2   C5   C4   C3      0.00   0.0  0
 VJZ  CONST_06  N2   C8   C2   C3      0.00   0.0  0
 VJZ  CONST_07  C14  C18  C21  N6    180.00   0.0  0
 VJZ  CONST_08  C19  C18  C21  N6      0.00   0.0  0
 VJZ  CONST_09  C18  C19  N5   N6      0.00   0.0  0
 VJZ  CONST_10  C5   N1   C6   C7      0.00   0.0  0
 VJZ  CONST_11  N1   C5   N2   C7      0.00   0.0  0
 VJZ  CONST_12  C4   C5   N2   C7    180.00   0.0  0
 VJZ  CONST_13  C6   C7   N2   C8    180.00   0.0  0
 VJZ  CONST_14  N1   C5   N2   C8    180.00   0.0  0
 VJZ  CONST_15  C4   C5   N2   C8      0.00   0.0  0
 VJZ  CONST_16  C4   C3   C2   C8      0.00   0.0  0
 VJZ  CONST_17  N3   C10  O    C9      0.00   0.0  0
 VJZ  CONST_18  C11  C10  O    C9    180.00   0.0  0
 VJZ  CONST_19  C10  N3   N4   C9      0.00   0.0  0
 VJZ  CONST_20  N4   C9   O    C10     0.00   0.0  0
 VJZ  CONST_21  C13  C12  C11  C10   180.00   0.0  0
 VJZ  CONST_22  C15  C16  C11  C10   180.00   0.0  0
 VJZ  CONST_23  N4   N3   C10  C11   180.00   0.0  0
 VJZ  CONST_24  C14  C13  C12  C11     0.00   0.0  0
 VJZ  CONST_25  C14  C15  C16  C11     0.00   0.0  0
 VJZ  CONST_26  O    C10  C11  C12     0.00   0.0  0
 VJZ  CONST_27  N3   C10  C11  C12   180.00   0.0  0
 VJZ  CONST_28  C15  C16  C11  C12     0.00   0.0  0
 VJZ  CONST_29  C15  C14  C13  C12     0.00   0.0  0
 VJZ  CONST_30  C18  C14  C13  C12   180.00   0.0  0
 VJZ  CONST_31  C16  C11  C12  C13     0.00   0.0  0
 VJZ  CONST_32  C16  C15  C14  C13     0.00   0.0  0
 VJZ  CONST_35  N5   C19  C18  C14   180.00   0.0  0
 VJZ  CONST_38  O    C10  C11  C16   180.00   0.0  0
 VJZ  CONST_39  N3   C10  C11  C16     0.00   0.0  0
 VJZ  CONST_40  C18  C14  C15  C16   180.00   0.0  0
 VJZ  CONST_41  C21  N6   N5   C19     0.00   0.0  0
 VJZ  CONST_42  N5   C19  C18  C21     0.00   0.0  0
 VJZ  CONST_43  C18  C21  N6   N5      0.00   0.0  0
 VJZ  CONST_44  N3   N4   C9   O       0.00   0.0  0
 VJZ  CONST_45  N4   N3   C10  O       0.00   0.0  0
 VJZ  CONST_46  N1   C6   C7   N2      0.00   0.0  0
 VJZ  CONST_47  C6   N1   C5   N2      0.00   0.0  0
 VJZ  CONST_48  C5   N2   C7   C6      0.00   0.0  0
 VJZ  CONST_49  C4   C5   N1   C6    180.00   0.0  0
 VJZ  CONST_50  N2   C8   C2   C1    180.00   0.0  0
 VJZ  CONST_51  C4   C3   C2   C1    180.00   0.0  0
 VJZ  CONST_52  N    C9   O    C10   180.00   0.0  0
 VJZ  CONST_53  C17  C16  C11  C10     0.00   0.0  0
 VJZ  CONST_54  C17  C16  C11  C12   180.00   0.0  0
 VJZ  CONST_55  C17  C16  C15  C14   180.00   0.0  0
 VJZ  CONST_56  C22  C21  C18  C14     0.00   0.0  0
 VJZ  CONST_57  C22  C21  C18  C19   180.00   0.0  0
 VJZ  CONST_58  C20  N6   N5   C19   180.00   0.0  0
 VJZ  CONST_59  C18  C21  N6   C20   180.00   0.0  0
 VJZ  CONST_60  N5   N6   C21  C22   180.00   0.0  0
 VJZ  CONST_61  N    C9   N4   N3    180.00   0.0  0
 VJZ  CONST_62  H23  C4   C3   C2    180.00   0.0  0
 VJZ  CONST_63  H5   C8   C2   C3    180.00   0.0  0
 VJZ  CONST_64  H9   C19  N5   N6    180.00   0.0  0
 VJZ  CONST_65  H5   C8   N2   C7      0.00   0.0  0
 VJZ  CONST_66  H4   C7   N2   C8      0.00   0.0  0
 VJZ  CONST_67  H3   C3   C2   C8    180.00   0.0  0
 VJZ  CONST_68  H6   C12  C11  C10     0.00   0.0  0
 VJZ  CONST_69  H7   C13  C12  C11   180.00   0.0  0
 VJZ  CONST_70  H8   C15  C16  C11   180.00   0.0  0
 VJZ  CONST_71  H8   C15  C14  C13   180.00   0.0  0
 VJZ  CONST_72  H6   C12  C13  C14   180.00   0.0  0
 VJZ  CONST_73  H9   C19  C18  C14     0.00   0.0  0
 VJZ  CONST_74  H7   C13  C14  C15   180.00   0.0  0
 VJZ  CONST_75  H6   C12  C11  C16   180.00   0.0  0
 VJZ  CONST_76  H9   C19  C18  C21   180.00   0.0  0
 VJZ  CONST_77  H7   C13  C14  C18     0.00   0.0  0
 VJZ  CONST_78  H8   C15  C14  C18     0.00   0.0  0
 VJZ  CONST_79  H22  C6   C7   N2    180.00   0.0  0
 VJZ  CONST_80  H23  C4   C5   N2    180.00   0.0  0
 VJZ  CONST_81  H4   C7   C6   N1    180.00   0.0  0
 VJZ  CONST_82  H23  C4   C5   N1      0.00   0.0  0
 VJZ  CONST_83  H22  C6   N1   C5    180.00   0.0  0
 VJZ  CONST_84  H4   C7   N2   C5    180.00   0.0  0
 VJZ  CONST_85  H5   C8   N2   C5    180.00   0.0  0
 VJZ  CONST_86  H3   C3   C4   C5    180.00   0.0  0
 VJZ  CONST_87  O    C9   N    C1    180.00   0.0  0
 VJZ  CONST_88  N4   C9   N    C1      0.00   0.0  0
 VJZ  CONST_89  C    N    C9   O       0.00   0.0  0
 VJZ  CONST_90  C    N    C9   N4    180.00   0.0  0
 VJZ  Var_01    C9   N    C1   C2    -91.51  30.0  3
 VJZ  Var_02    N    C1   C2   C3     75.18  30.0  2
 VJZ  Var_03    N    C1   C2   C8   -102.15  30.0  2
 VJZ  Var_04    H5   C8   C2   C1     -2.66  30.0  1
 VJZ  Var_05    H3   C3   C2   C1      3.28  30.0  1
 VJZ  Var_06    H1   C1   C2   C3   -164.68  30.0  2
 VJZ  Var_07    H2   C1   C2   C3    -46.39  30.0  2
 VJZ  Var_08    H13  C22  C21  N6    -40.06  30.0  2
 VJZ  Var_09    H14  C22  C21  N6     80.42  30.0  2
 VJZ  Var_10    H15  C22  C21  N6   -159.75  30.0  2
 VJZ  Var_11    H1   C1   C2   C8     17.99  30.0  2
 VJZ  Var_12    H2   C1   C2   C8    136.28  30.0  2
 VJZ  Var_13    H16  C17  C16  C11    64.30  30.0  2
 VJZ  Var_14    H17  C17  C16  C11  -175.53  30.0  2
 VJZ  Var_15    H18  C17  C16  C11   -55.06  30.0  2
 VJZ  Var_16    H16  C17  C16  C15  -116.23  30.0  2
 VJZ  Var_17    H17  C17  C16  C15     3.93  30.0  2
 VJZ  Var_18    H18  C17  C16  C15   124.40  30.0  2
 VJZ  Var_19    H10  C20  N6   C21  -166.14  30.0  2
 VJZ  Var_20    H11  C20  N6   C21   -46.96  30.0  2
 VJZ  Var_21    H12  C20  N6   C21    74.08  30.0  2
 VJZ  Var_22    H10  C20  N6   N5     17.03  30.0  2
 VJZ  Var_23    H11  C20  N6   N5    136.21  30.0  2
 VJZ  Var_24    H12  C20  N6   N5   -102.76  30.0  2
 VJZ  Var_25    H13  C22  C21  C18   137.31  30.0  2
 VJZ  Var_26    H14  C22  C21  C18  -102.21  30.0  2
 VJZ  Var_27    H15  C22  C21  C18    17.62  30.0  2
 VJZ  Var_28    C    N    C1   C2     67.63  30.0  3
 VJZ  Var_29    H19  C    N    C9    -48.57  30.0  3
 VJZ  Var_30    H20  C    N    C9     73.95  30.0  3
 VJZ  Var_31    H21  C    N    C9   -166.40  30.0  3
 VJZ  Var_32    H1   C1   N    C9    146.94  30.0  1
 VJZ  Var_33    H2   C1   N    C9     31.31  30.0  1
 VJZ  Var_34    H19  C    N    C1    152.74  30.0  3
 VJZ  Var_35    H20  C    N    C1    -84.73  30.0  3
 VJZ  Var_36    H21  C    N    C1     34.92  30.0  3
 VJZ  Var_37    H1   C1   N    C     -53.93  30.0  1
 VJZ  Var_38    H2   C1   N    C    -169.55  30.0  1

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
 VJZ  plan-1  C9   0.020
 VJZ  plan-1  C10  0.020
 VJZ  plan-1  C11  0.020
 VJZ  plan-1  O    0.020
 VJZ  plan-1  N3   0.020
 VJZ  plan-1  N4   0.020
 VJZ  plan-1  N    0.020
 VJZ  plan-2  N6   0.020
 VJZ  plan-2  C14  0.020
 VJZ  plan-2  C19  0.020
 VJZ  plan-2  C20  0.020
 VJZ  plan-2  C21  0.020
 VJZ  plan-2  C22  0.020
 VJZ  plan-2  N5   0.020
 VJZ  plan-2  C18  0.020
 VJZ  plan-2  H9   0.020
 VJZ  plan-3  C7   0.020
 VJZ  plan-3  C8   0.020
 VJZ  plan-3  N2   0.020
 VJZ  plan-3  C6   0.020
 VJZ  plan-3  N1   0.020
 VJZ  plan-3  C5   0.020
 VJZ  plan-3  C4   0.020
 VJZ  plan-3  H4   0.020
 VJZ  plan-3  H22  0.020
 VJZ  plan-4  C10  0.020
 VJZ  plan-4  C11  0.020
 VJZ  plan-4  C12  0.020
 VJZ  plan-4  C13  0.020
 VJZ  plan-4  C14  0.020
 VJZ  plan-4  C15  0.020
 VJZ  plan-4  C16  0.020
 VJZ  plan-4  C18  0.020
 VJZ  plan-4  C17  0.020
 VJZ  plan-4  H6   0.020
 VJZ  plan-4  H7   0.020
 VJZ  plan-4  H8   0.020
 VJZ  plan-5  C1   0.020
 VJZ  plan-5  C9   0.020
 VJZ  plan-5  N    0.020
 VJZ  plan-5  C    0.020

