# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 18:10:06 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N
#
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
 VK2  VK2  "4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile"
  ligand  55  33  .  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_VK2
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
 VK2  C1   C  CH2   0  -0.439  27.0074  15.7277  20.6258
 VK2  C2   C  CR6   0  -0.026  25.9222  15.8710  19.5936
 VK2  C3   C  CR16  0  -0.180  24.5509  15.9206  19.9788
 VK2  N6   N  NR5   0  -0.329  23.5056   6.3325  27.5887
 VK2  C7   C  CR15  0  -0.120  25.3213  16.0429  15.9726
 VK2  C8   C  CR16  0   0.014  26.2410  15.9090  18.2742
 VK2  C9   C  CR5   0   0.750  26.4178  14.1091  22.3035
 VK2  C10  C  CR5   0   0.453  25.6532  12.9247  23.8893
 VK2  C11  C  CR6   0  -0.050  25.3652  11.6893  24.5975
 VK2  C12  C  CR16  0  -0.265  25.7108  10.4786  23.9883
 VK2  C13  C  CR16  0  -0.320  25.4438   9.2688  24.5958
 VK2  C14  C  CR6   0   0.082  24.8219   9.2316  25.8421
 VK2  C15  C  CR16  0  -0.386  24.4943  10.4414  26.4518
 VK2  C16  C  CR6   0   0.132  24.7467  11.6744  25.8611
 VK2  C19  C  CR5   0   0.265  25.3038   6.7900  26.5520
 VK2  C20  C  CH3   0  -0.753  26.6746   6.5696  26.0142
 VK2  C21  C  CH3   0  -0.522  22.5332   5.5013  28.2618
 VK2  C22  C  CR5   0   0.415  23.3577   7.6070  27.1654
 VK2  N7   N  NS    0  -0.221  21.2275   8.9745  27.5706
 VK2  C23  C  CSP   0  -0.005  22.1836   8.3561  27.3922
 VK2  N5   N  N     0  -0.263  24.6705   5.8395  27.2232
 VK2  C18  C  CR5   0  -0.139  24.5130   7.9552  26.4804
 VK2  C17  C  CH3   0  -0.732  24.3578  12.9175  26.6033
 VK2  O    O  O     0  -0.450  26.3308  12.8399  22.7103
 VK2  N3   N  N     0  -0.315  25.3617  14.1474  24.1538
 VK2  N4   N  N     0  -0.382  25.8428  14.9273  23.1368
 VK2  N    N  NT    0  -0.507  27.0761  14.3806  21.1705
 VK2  C    C  CH3   0  -0.538  27.4879  13.3133  20.2783
 VK2  N2   N  N     0  -0.507  25.2516  15.9932  17.3395
 VK2  C6   C  CR15  0  -0.202  24.0201  16.1158  15.5538
 VK2  N1   N  N     0  -0.475  23.1537  16.1143  16.5969
 VK2  C5   C  CR56  0   0.520  23.9095  16.0386  17.6761
 VK2  C4   C  CR16  0  -0.380  23.5650  16.0033  19.0442
 VK2  H1   H  HCH2  0   0.286  27.9786  15.9593  20.1847
 VK2  H2   H  HCH2  0   0.292  26.8534  16.4283  21.4458
 VK2  H3   H  HCR6  0   0.267  24.2975  15.9014  21.0309
 VK2  H4   H  HCR5  0   0.297  26.2578  16.0207  15.4421
 VK2  H5   H  HCR6  0   0.307  27.2559  15.8751  17.9020
 VK2  H6   H  HCR6  0   0.264  26.1832  10.4700  23.0160
 VK2  H7   H  HCR6  0   0.262  25.6982   8.3523  24.0810
 VK2  H8   H  HCR6  0   0.256  24.0416  10.4334  27.4361
 VK2  H9   H  HCH3  0   0.262  27.1697   5.7626  26.5513
 VK2  H10  H  HCH3  0   0.258  26.6522   6.2996  24.9573
 VK2  H11  H  HCH3  0   0.253  27.2824   7.4689  26.1073
 VK2  H12  H  HCH3  0   0.279  23.0568   4.8209  28.9267
 VK2  H13  H  HCH3  0   0.270  21.8628   6.1217  28.8505
 VK2  H14  H  HCH3  0   0.271  21.9519   4.9290  27.5406
 VK2  H15  H  HCH3  0   0.250  23.6083  13.4934  26.0603
 VK2  H16  H  HCH3  0   0.251  23.9460  12.6611  27.5778
 VK2  H17  H  HCH3  0   0.248  25.2086  13.5810  26.7576
 VK2  H18  H  HCH3  0   0.265  27.9843  12.5147  20.8253
 VK2  H19  H  HCH3  0   0.247  26.6528  12.8912  19.7147
 VK2  H20  H  HCH3  0   0.260  28.2046  13.7224  19.5701
 VK2  H21  H  HCR5  0   0.256  23.6746  16.1699  14.5323
 VK2  H22  H  HCR6  0   0.276  22.5206  16.0477  19.3200

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
 VK2  C6   C7   aromatic  1.369  0.020  1.369
 VK2  C6   N1   aromatic  1.356  0.020  1.356
 VK2  C7   N2   aromatic  1.369  0.020  1.369
 VK2  N1   C5   aromatic  1.320  0.020  1.320
 VK2  N2   C5   aromatic  1.384  0.020  1.384
 VK2  N2   C8   aromatic  1.364  0.020  1.364
 VK2  C5   C4   aromatic  1.411  0.020  1.411
 VK2  C8   C2   aromatic  1.358  0.020  1.358
 VK2  C4   C3   aromatic  1.361  0.020  1.361
 VK2  C2   C3   aromatic  1.425  0.020  1.425
 VK2  C2   C1   single    1.505  0.020  1.505
 VK2  C    N    single    1.451  0.020  1.451
 VK2  C1   N    single    1.455  0.020  1.455
 VK2  N    C9   single    1.338  0.020  1.338
 VK2  C9   O    aromatic  1.336  0.020  1.336
 VK2  C9   N4   aromatic  1.302  0.020  1.302
 VK2  O    C10  aromatic  1.363  0.020  1.363
 VK2  N4   N3   aromatic  1.369  0.020  1.369
 VK2  C10  N3   aromatic  1.284  0.020  1.284
 VK2  C10  C11  single    1.453  0.020  1.453
 VK2  C12  C11  aromatic  1.399  0.020  1.399
 VK2  C12  C13  aromatic  1.380  0.020  1.380
 VK2  C11  C16  aromatic  1.407  0.020  1.407
 VK2  C13  C14  aromatic  1.393  0.020  1.393
 VK2  C16  C17  single    1.499  0.020  1.499
 VK2  C16  C15  aromatic  1.390  0.020  1.390
 VK2  C14  C15  aromatic  1.394  0.020  1.394
 VK2  C14  C18  single    1.460  0.020  1.460
 VK2  C18  C22  aromatic  1.387  0.020  1.387
 VK2  C18  C19  aromatic  1.410  0.020  1.410
 VK2  N7   C23  triple    1.153  0.020  1.153
 VK2  C23  C22  single    1.411  0.020  1.411
 VK2  C20  C19  single    1.489  0.020  1.489
 VK2  C22  N6   aromatic  1.351  0.020  1.351
 VK2  C19  N5   aromatic  1.325  0.020  1.325
 VK2  N6   N5   aromatic  1.317  0.020  1.317
 VK2  N6   C21  single    1.445  0.020  1.445
 VK2  C1   H1   single    0.970  0.020  1.090
 VK2  C1   H2   single    0.970  0.020  1.090
 VK2  C3   H3   single    0.930  0.020  1.080
 VK2  C7   H4   single    0.930  0.020  1.080
 VK2  C8   H5   single    0.930  0.020  1.080
 VK2  C12  H6   single    0.930  0.020  1.080
 VK2  C13  H7   single    0.930  0.020  1.080
 VK2  C15  H8   single    0.930  0.020  1.080
 VK2  C20  H9   single    0.970  0.020  1.090
 VK2  C20  H10  single    0.970  0.020  1.090
 VK2  C20  H11  single    0.970  0.020  1.090
 VK2  C21  H12  single    0.970  0.020  1.090
 VK2  C21  H13  single    0.970  0.020  1.090
 VK2  C21  H14  single    0.970  0.020  1.090
 VK2  C17  H15  single    0.970  0.020  1.090
 VK2  C17  H16  single    0.970  0.020  1.090
 VK2  C17  H17  single    0.970  0.020  1.090
 VK2  C    H18  single    0.970  0.020  1.090
 VK2  C    H19  single    0.970  0.020  1.090
 VK2  C    H20  single    0.970  0.020  1.090
 VK2  C6   H21  single    0.930  0.020  1.080
 VK2  C4   H22  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
 VK2  H2   C1   H1   107.07  3.000
 VK2  H2   C1   N    108.69  3.000
 VK2  H1   C1   N    107.80  3.000
 VK2  H2   C1   C2   110.68  3.000
 VK2  H1   C1   C2   110.14  3.000
 VK2  N    C1   C2   112.28  3.000
 VK2  C8   C2   C3   119.18  3.000
 VK2  C3   C2   C1   120.79  3.000
 VK2  C8   C2   C1   120.00  3.000
 VK2  H3   C3   C4   119.93  3.000
 VK2  H3   C3   C2   119.17  3.000
 VK2  C4   C3   C2   120.90  3.000
 VK2  N5   N6   C22  111.29  3.000
 VK2  N5   N6   C21  120.61  3.000
 VK2  C22  N6   C21  127.93  3.000
 VK2  H4   C7   C6   132.62  3.000
 VK2  H4   C7   N2   122.38  3.000
 VK2  C6   C7   N2   105.00  3.000
 VK2  H5   C8   N2   116.54  3.000
 VK2  H5   C8   C2   123.63  3.000
 VK2  N2   C8   C2   119.83  3.000
 VK2  N    C9   N4   129.18  3.000
 VK2  N4   C9   O    111.94  3.000
 VK2  N    C9   O    118.86  3.000
 VK2  N3   C10  O    110.51  3.000
 VK2  N3   C10  C11  131.61  3.000
 VK2  O    C10  C11  117.87  3.000
 VK2  C16  C11  C12  119.38  3.000
 VK2  C16  C11  C10  122.27  3.000
 VK2  C12  C11  C10  118.35  3.000
 VK2  H6   C12  C13  118.27  3.000
 VK2  H6   C12  C11  120.43  3.000
 VK2  C13  C12  C11  121.29  3.000
 VK2  H7   C13  C14  120.54  3.000
 VK2  H7   C13  C12  119.20  3.000
 VK2  C14  C13  C12  120.24  3.000
 VK2  C18  C14  C15  121.19  3.000
 VK2  C18  C14  C13  120.58  3.000
 VK2  C15  C14  C13  118.23  3.000
 VK2  H8   C15  C16  117.93  3.000
 VK2  H8   C15  C14  119.29  3.000
 VK2  C16  C15  C14  122.77  3.000
 VK2  C17  C16  C15  118.55  3.000
 VK2  C15  C16  C11  118.08  3.000
 VK2  C17  C16  C11  123.36  3.000
 VK2  C18  C19  N5   110.52  3.000
 VK2  N5   C19  C20  121.12  3.000
 VK2  C18  C19  C20  128.34  3.000
 VK2  H11  C20  H10  107.37  3.000
 VK2  H11  C20  H9   108.42  3.000
 VK2  H10  C20  H9   107.69  3.000
 VK2  H11  C20  C19  111.14  3.000
 VK2  H10  C20  C19  111.57  3.000
 VK2  H9   C20  C19  110.51  3.000
 VK2  H14  C21  H13  109.23  3.000
 VK2  H14  C21  H12  109.49  3.000
 VK2  H13  C21  H12  108.87  3.000
 VK2  H14  C21  N6   110.67  3.000
 VK2  H13  C21  N6   109.82  3.000
 VK2  H12  C21  N6   108.73  3.000
 VK2  C18  C22  C23  129.71  3.000
 VK2  C23  C22  N6   122.79  3.000
 VK2  C18  C22  N6   107.47  3.000
 VK2  N7   C23  C22  180.00  3.000
 VK2  C19  N5   N6   107.15  3.000
 VK2  C22  C18  C19  103.56  3.000
 VK2  C19  C18  C14  128.75  3.000
 VK2  C22  C18  C14  127.69  3.000
 VK2  H17  C17  H16  108.18  3.000
 VK2  H17  C17  H15  106.59  3.000
 VK2  H16  C17  H15  108.08  3.000
 VK2  H17  C17  C16  111.86  3.000
 VK2  H16  C17  C16  110.24  3.000
 VK2  H15  C17  C16  111.70  3.000
 VK2  C10  O    C9   103.69  3.000
 VK2  N4   N3   C10  108.04  3.000
 VK2  N3   N4   C9   105.82  3.000
 VK2  C    N    C9   120.73  3.000
 VK2  C9   N    C1   118.79  3.000
 VK2  C    N    C1   117.67  3.000
 VK2  H20  C    H19  108.25  3.000
 VK2  H20  C    H18  107.63  3.000
 VK2  H19  C    H18  108.95  3.000
 VK2  H20  C    N    108.10  3.000
 VK2  H19  C    N    112.62  3.000
 VK2  H18  C    N    111.12  3.000
 VK2  C5   N2   C8   122.60  3.000
 VK2  C8   N2   C7   130.49  3.000
 VK2  C5   N2   C7   106.91  3.000
 VK2  H21  C6   N1   121.56  3.000
 VK2  H21  C6   C7   126.61  3.000
 VK2  N1   C6   C7   111.83  3.000
 VK2  C5   N1   C6   105.26  3.000
 VK2  C4   C5   N1   130.88  3.000
 VK2  C4   C5   N2   118.13  3.000
 VK2  N1   C5   N2   110.99  3.000
 VK2  H22  C4   C5   118.82  3.000
 VK2  H22  C4   C3   121.81  3.000
 VK2  C5   C4   C3   119.37  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
 VK2  CONST_01  C7   N2   C8   C2    180.00   0.0  0
 VK2  CONST_02  C5   N2   C8   C2      0.00   0.0  0
 VK2  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 VK2  CONST_04  N1   C5   C4   C3    180.00   0.0  0
 VK2  CONST_05  N2   C5   C4   C3      0.00   0.0  0
 VK2  CONST_06  N2   C8   C2   C3      0.00   0.0  0
 VK2  CONST_07  C14  C18  C22  N6    180.00   0.0  0
 VK2  CONST_08  C19  C18  C22  N6      0.00   0.0  0
 VK2  CONST_09  C18  C19  N5   N6      0.00   0.0  0
 VK2  CONST_10  C5   N1   C6   C7      0.00   0.0  0
 VK2  CONST_11  N1   C5   N2   C7      0.00   0.0  0
 VK2  CONST_12  C4   C5   N2   C7    180.00   0.0  0
 VK2  CONST_13  C6   C7   N2   C8    180.00   0.0  0
 VK2  CONST_14  N1   C5   N2   C8    180.00   0.0  0
 VK2  CONST_15  C4   C5   N2   C8      0.00   0.0  0
 VK2  CONST_16  C4   C3   C2   C8      0.00   0.0  0
 VK2  CONST_17  N3   C10  O    C9      0.00   0.0  0
 VK2  CONST_18  C11  C10  O    C9    180.00   0.0  0
 VK2  CONST_19  C10  N3   N4   C9      0.00   0.0  0
 VK2  CONST_20  N4   C9   O    C10     0.00   0.0  0
 VK2  CONST_21  C13  C12  C11  C10   180.00   0.0  0
 VK2  CONST_22  C15  C16  C11  C10   180.00   0.0  0
 VK2  CONST_23  N4   N3   C10  C11   180.00   0.0  0
 VK2  CONST_24  C14  C13  C12  C11     0.00   0.0  0
 VK2  CONST_25  C14  C15  C16  C11     0.00   0.0  0
 VK2  CONST_26  O    C10  C11  C12     0.00   0.0  0
 VK2  CONST_27  N3   C10  C11  C12   180.00   0.0  0
 VK2  CONST_28  C15  C16  C11  C12     0.00   0.0  0
 VK2  CONST_29  C15  C14  C13  C12     0.00   0.0  0
 VK2  CONST_30  C18  C14  C13  C12   180.00   0.0  0
 VK2  CONST_31  C16  C11  C12  C13     0.00   0.0  0
 VK2  CONST_32  C16  C15  C14  C13     0.00   0.0  0
 VK2  CONST_35  N5   C19  C18  C14   180.00   0.0  0
 VK2  CONST_38  O    C10  C11  C16   180.00   0.0  0
 VK2  CONST_39  N3   C10  C11  C16     0.00   0.0  0
 VK2  CONST_40  C18  C14  C15  C16   180.00   0.0  0
 VK2  CONST_41  C22  N6   N5   C19     0.00   0.0  0
 VK2  CONST_42  N5   C19  C18  C22     0.00   0.0  0
 VK2  CONST_43  C18  C22  N6   N5      0.00   0.0  0
 VK2  CONST_44  N3   N4   C9   O       0.00   0.0  0
 VK2  CONST_45  N4   N3   C10  O       0.00   0.0  0
 VK2  CONST_46  N1   C6   C7   N2      0.00   0.0  0
 VK2  CONST_47  C6   N1   C5   N2      0.00   0.0  0
 VK2  CONST_48  C5   N2   C7   C6      0.00   0.0  0
 VK2  CONST_49  C4   C5   N1   C6    180.00   0.0  0
 VK2  CONST_50  N2   C8   C2   C1    180.00   0.0  0
 VK2  CONST_51  C4   C3   C2   C1    180.00   0.0  0
 VK2  CONST_52  C20  C19  N5   N6    180.00   0.0  0
 VK2  CONST_53  N    C9   O    C10   180.00   0.0  0
 VK2  CONST_54  C17  C16  C11  C10     0.00   0.0  0
 VK2  CONST_55  C17  C16  C11  C12   180.00   0.0  0
 VK2  CONST_56  C17  C16  C15  C14   180.00   0.0  0
 VK2  CONST_57  C23  C22  C18  C14     0.00   0.0  0
 VK2  CONST_58  C20  C19  C18  C14     0.00   0.0  0
 VK2  CONST_59  C23  C22  C18  C19   180.00   0.0  0
 VK2  CONST_60  C21  N6   N5   C19   180.00   0.0  0
 VK2  CONST_61  C22  C18  C19  C20   180.00   0.0  0
 VK2  CONST_62  C18  C22  N6   C21   180.00   0.0  0
 VK2  CONST_63  N5   N6   C22  C23   180.00   0.0  0
 VK2  CONST_64  N    C9   N4   N3    180.00   0.0  0
 VK2  CONST_65  H22  C4   C3   C2    180.00   0.0  0
 VK2  CONST_66  H5   C8   C2   C3    180.00   0.0  0
 VK2  CONST_67  H5   C8   N2   C7      0.00   0.0  0
 VK2  CONST_68  H4   C7   N2   C8      0.00   0.0  0
 VK2  CONST_69  H3   C3   C2   C8    180.00   0.0  0
 VK2  CONST_70  H6   C12  C11  C10     0.00   0.0  0
 VK2  CONST_71  H7   C13  C12  C11   180.00   0.0  0
 VK2  CONST_72  H8   C15  C16  C11   180.00   0.0  0
 VK2  CONST_73  H8   C15  C14  C13   180.00   0.0  0
 VK2  CONST_74  H6   C12  C13  C14   180.00   0.0  0
 VK2  CONST_75  H7   C13  C14  C15   180.00   0.0  0
 VK2  CONST_76  H6   C12  C11  C16   180.00   0.0  0
 VK2  CONST_77  H7   C13  C14  C18     0.00   0.0  0
 VK2  CONST_78  H8   C15  C14  C18     0.00   0.0  0
 VK2  CONST_79  H21  C6   C7   N2    180.00   0.0  0
 VK2  CONST_80  H22  C4   C5   N2    180.00   0.0  0
 VK2  CONST_81  H4   C7   C6   N1    180.00   0.0  0
 VK2  CONST_82  H22  C4   C5   N1      0.00   0.0  0
 VK2  CONST_83  H21  C6   N1   C5    180.00   0.0  0
 VK2  CONST_84  H4   C7   N2   C5    180.00   0.0  0
 VK2  CONST_85  H5   C8   N2   C5    180.00   0.0  0
 VK2  CONST_86  H3   C3   C4   C5    180.00   0.0  0
 VK2  CONST_87  O    C9   N    C1    180.00   0.0  0
 VK2  CONST_88  N4   C9   N    C1      0.00   0.0  0
 VK2  CONST_89  C    N    C9   O       0.00   0.0  0
 VK2  CONST_90  C    N    C9   N4    180.00   0.0  0
 VK2  Var_01    C9   N    C1   C2    -94.44  30.0  3
 VK2  Var_02    N    C1   C2   C3     74.11  30.0  2
 VK2  Var_03    N    C1   C2   C8   -103.65  30.0  2
 VK2  Var_04    H5   C8   C2   C1     -2.16  30.0  1
 VK2  Var_05    H3   C3   C2   C1      2.90  30.0  1
 VK2  Var_06    H1   C1   C2   C3   -165.74  30.0  2
 VK2  Var_07    H2   C1   C2   C3    -47.54  30.0  2
 VK2  Var_08    H1   C1   C2   C8     16.50  30.0  2
 VK2  Var_09    H2   C1   C2   C8    134.70  30.0  2
 VK2  Var_10    H15  C17  C16  C11    62.85  30.0  2
 VK2  Var_11    H16  C17  C16  C11  -176.97  30.0  2
 VK2  Var_12    H17  C17  C16  C11   -56.55  30.0  2
 VK2  Var_13    H15  C17  C16  C15  -117.64  30.0  2
 VK2  Var_14    H16  C17  C16  C15     2.54  30.0  2
 VK2  Var_15    H17  C17  C16  C15   122.96  30.0  2
 VK2  Var_16    H12  C21  N6   C22  -148.71  30.0  2
 VK2  Var_17    H13  C21  N6   C22   -29.68  30.0  2
 VK2  Var_18    H14  C21  N6   C22    91.00  30.0  2
 VK2  Var_19    H9   C20  C19  N5    -21.59  30.0  2
 VK2  Var_20    H10  C20  C19  N5     98.19  30.0  2
 VK2  Var_21    H11  C20  C19  N5   -142.01  30.0  2
 VK2  Var_22    H12  C21  N6   N5     36.57  30.0  2
 VK2  Var_23    H13  C21  N6   N5    155.59  30.0  2
 VK2  Var_24    H14  C21  N6   N5    -83.73  30.0  2
 VK2  Var_25    H9   C20  C19  C18   156.85  30.0  2
 VK2  Var_26    H10  C20  C19  C18   -83.37  30.0  2
 VK2  Var_27    H11  C20  C19  C18    36.43  30.0  2
 VK2  Var_28    C    N    C1   C2     66.77  30.0  3
 VK2  Var_29    H18  C    N    C9    -48.21  30.0  3
 VK2  Var_30    H19  C    N    C9     74.34  30.0  3
 VK2  Var_31    H20  C    N    C9   -166.11  30.0  3
 VK2  Var_32    H1   C1   N    C9    144.07  30.0  1
 VK2  Var_33    H2   C1   N    C9     28.35  30.0  1
 VK2  Var_34    H18  C    N    C1    150.96  30.0  3
 VK2  Var_35    H19  C    N    C1    -86.49  30.0  3
 VK2  Var_36    H20  C    N    C1     33.06  30.0  3
 VK2  Var_37    H1   C1   N    C     -54.72  30.0  1
 VK2  Var_38    H2   C1   N    C    -170.45  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
 VK2  plan-1  C9   0.020
 VK2  plan-1  C10  0.020
 VK2  plan-1  C11  0.020
 VK2  plan-1  O    0.020
 VK2  plan-1  N3   0.020
 VK2  plan-1  N4   0.020
 VK2  plan-1  N    0.020
 VK2  plan-2  N6   0.020
 VK2  plan-2  C14  0.020
 VK2  plan-2  C19  0.020
 VK2  plan-2  C20  0.020
 VK2  plan-2  C21  0.020
 VK2  plan-2  C22  0.020
 VK2  plan-2  N7   0.020
 VK2  plan-2  C23  0.020
 VK2  plan-2  N5   0.020
 VK2  plan-2  C18  0.020
 VK2  plan-3  C7   0.020
 VK2  plan-3  C8   0.020
 VK2  plan-3  N2   0.020
 VK2  plan-3  C6   0.020
 VK2  plan-3  N1   0.020
 VK2  plan-3  C5   0.020
 VK2  plan-3  C4   0.020
 VK2  plan-3  H4   0.020
 VK2  plan-3  H21  0.020
 VK2  plan-4  C10  0.020
 VK2  plan-4  C11  0.020
 VK2  plan-4  C12  0.020
 VK2  plan-4  C13  0.020
 VK2  plan-4  C14  0.020
 VK2  plan-4  C15  0.020
 VK2  plan-4  C16  0.020
 VK2  plan-4  C18  0.020
 VK2  plan-4  C17  0.020
 VK2  plan-4  H6   0.020
 VK2  plan-4  H7   0.020
 VK2  plan-4  H8   0.020
 VK2  plan-5  C1   0.020
 VK2  plan-5  C9   0.020
 VK2  plan-5  N    0.020
 VK2  plan-5  C    0.020

