# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 10:04:05 2022
#   Inital geometry file: a 184 line input string
#   Ligand name: ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23
#
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
 VK5  VK5  "~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine"
  ligand  77  42  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VK5
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
 VK5  C1   C  CH3   0  -0.517  32.3827  17.1497  14.3759
 VK5  C2   C  CH2   0  -0.334  30.8288  16.3575  12.7288
 VK5  C3   C  CR6   0   0.091  29.5882  16.5439  13.5607
 VK5  N6   N  N     0  -0.305  25.0574   6.1646  27.5233
 VK5  C7   C  CR16  0  -0.288  27.6827  17.8644  14.2465
 VK5  C8   C  CR16  0  -0.293  28.8277  17.7037  13.4787
 VK5  C9   C  CR5   0   0.260  26.0243  17.0280  15.8708
 VK5  C10  C  CR15  0  -0.239  24.7947  17.4955  15.4688
 VK5  C11  C  CR56  0   0.518  24.5299  16.9916  17.5140
 VK5  C12  C  CR16  0  -0.391  24.0860  16.7572  18.8318
 VK5  C13  C  CR16  0  -0.174  24.9624  16.2830  19.7582
 VK5  C14  C  CR6   0  -0.017  26.3219  16.0377  19.4119
 VK5  C15  C  CH2   0  -0.426  27.2960  15.5403  20.4431
 VK5  C16  C  CH3   0  -0.532  27.3651  13.1014  20.0074
 VK5  C19  C  CR6   0   0.092  25.3977  11.7970  24.5891
 VK5  C20  C  CR16  0  -0.140  25.5309   9.5163  24.7133
 VK5  C21  C  CR6   0   0.001  24.9298   9.4741  25.9736
 VK5  C22  C  CR16  0  -0.280  24.5610  10.7017  26.5176
 VK5  C31  C  CR16  0  -0.007  26.7337  16.2543  18.1366
 VK5  C29  C  CR5   0   0.427  23.5929   7.8451  27.4097
 VK5  N7   N  NR5   0  -0.319  23.8559   6.6181  27.8901
 VK5  C28  C  CH3   0  -0.527  22.9867   5.8037  28.7044
 VK5  C26  C  CR5   0   0.258  25.5907   7.1130  26.7796
 VK5  C25  C  CR5   0  -0.226  24.7095   8.2153  26.6735
 VK5  N5   N  N     0  -0.419  25.7609  10.6326  24.0530
 VK5  C23  C  CR6   0   0.100  24.7739  11.8960  25.8413
 VK5  C18  C  CR5   0   0.453  25.7039  12.9650  23.7749
 VK5  O    O  O     0  -0.438  26.2835  12.7673  22.5596
 VK5  N3   N  N     0  -0.311  25.5274  14.2165  23.9987
 VK5  N4   N  N     0  -0.384  25.9852  14.9071  22.9126
 VK5  C17  C  CR5   0   0.744  26.4315  14.0056  22.0820
 VK5  N2   N  NT    0  -0.513  26.9920  14.1904  20.8854
 VK5  N8   N  N     0  -0.570  25.8486  16.7060  17.2000
 VK5  N1   N  N     0  -0.465  23.8847  17.4695  16.4667
 VK5  C6   C  CR6   0   0.047  27.2610  16.8585  15.1150
 VK5  C5   C  CR16  0  -0.301  28.0211  15.6867  15.1898
 VK5  C4   C  CR16  0  -0.270  29.1686  15.5394  14.4309
 VK5  N    N  NT    0  -0.400  31.9892  16.0378  13.5373
 VK5  C    C  CH3   0  -0.518  33.0924  15.5847  12.7189
 VK5  H1   H  HCH3  0   0.233  33.2194  16.8581  15.0121
 VK5  H2   H  HCH3  0   0.191  32.6926  18.0355  13.7990
 VK5  H3   H  HCH3  0   0.236  31.5612  17.4477  15.0278
 VK5  H4   H  HCH2  0   0.250  30.6658  15.5269  12.0348
 VK5  H5   H  HCH2  0   0.212  30.9908  17.2522  12.1032
 VK5  H6   H  HCR6  0   0.251  27.1181  18.7861  14.1814
 VK5  H7   H  HCR6  0   0.252  29.1385  18.5025  12.8154
 VK5  H8   H  HCR5  0   0.262  24.5382  17.8308  14.4742
 VK5  H9   H  HCR6  0   0.278  23.0549  16.9714  19.0770
 VK5  H10  H  HCR6  0   0.267  24.6332  16.1102  20.7750
 VK5  H11  H  HCH2  0   0.284  28.3090  15.5444  20.0341
 VK5  H12  H  HCH2  0   0.291  27.2998  16.2006  21.3098
 VK5  H13  H  HCH3  0   0.266  26.8734  12.1755  20.2900
 VK5  H14  H  HCH3  0   0.254  27.0620  13.3382  18.9872
 VK5  H15  H  HCH3  0   0.250  28.4451  12.9423  20.0169
 VK5  H16  H  HCR6  0   0.258  25.8273   8.5983  24.2176
 VK5  H17  H  HCR6  0   0.267  24.1115  10.7374  27.5028
 VK5  H18  H  HCH3  0   0.251  23.6427  13.7258  25.8372
 VK5  H19  H  HCH3  0   0.253  23.8700  12.9975  27.4282
 VK5  H20  H  HCH3  0   0.252  25.1928  13.8553  26.6354
 VK5  H21  H  HCH3  0   0.253  27.5078   6.1805  26.7279
 VK5  H22  H  HCH3  0   0.249  26.9187   6.6734  25.1460
 VK5  H23  H  HCH3  0   0.245  27.5254   7.8830  26.2644
 VK5  H24  H  HCH3  0   0.265  21.4569   7.8654  27.5616
 VK5  H25  H  HCH3  0   0.263  22.2670   8.9688  28.6677
 VK5  H26  H  HCH3  0   0.265  22.1641   9.3559  26.9539
 VK5  H27  H  HCR6  0   0.312  27.7543  16.1027  17.8154
 VK5  H28  H  HCH3  0   0.271  23.5374   4.9190  29.0080
 VK5  H29  H  HCH3  0   0.257  22.6701   6.3459  29.5940
 VK5  H30  H  HCH3  0   0.256  22.1017   5.4950  28.1482
 VK5  H31  H  HCR6  0   0.264  27.7029  14.8689  15.8249
 VK5  H32  H  HCR6  0   0.248  29.7449  14.6254  14.5071
 VK5  H34  H  HCH3  0   0.233  33.9285  15.2860  13.3530
 VK5  H35  H  HCH3  0   0.232  32.7923  14.7154  12.1320
 VK5  H36  H  HCH3  0   0.191  33.4617  16.3514  12.0202
 VK5  C24  C  CH3   0  -0.733  24.3484  13.1868  26.4689
 VK5  C27  C  CH3   0  -0.756  26.9550   6.9560  26.1997
 VK5  C30  C  CH3   0  -0.761  22.3055   8.5432  27.6632

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
 VK5  C2   C3   single    1.505  0.020  1.505
 VK5  C2   N    single    1.450  0.020  1.450
 VK5  C    N    single    1.446  0.020  1.446
 VK5  C3   C8   aromatic  1.389  0.020  1.389
 VK5  C3   C4   aromatic  1.394  0.020  1.394
 VK5  N    C1   single    1.447  0.020  1.447
 VK5  C8   C7   aromatic  1.388  0.020  1.388
 VK5  C4   C5   aromatic  1.384  0.020  1.384
 VK5  C7   C6   aromatic  1.394  0.020  1.394
 VK5  C5   C6   aromatic  1.399  0.020  1.399
 VK5  C6   C9   single    1.459  0.020  1.459
 VK5  C10  C9   aromatic  1.376  0.020  1.376
 VK5  C10  N1   aromatic  1.351  0.020  1.351
 VK5  C9   N8   aromatic  1.379  0.020  1.379
 VK5  N1   C11  aromatic  1.320  0.020  1.320
 VK5  N8   C11  aromatic  1.385  0.020  1.385
 VK5  N8   C31  aromatic  1.365  0.020  1.365
 VK5  C11  C12  aromatic  1.410  0.020  1.410
 VK5  C31  C14  aromatic  1.358  0.020  1.358
 VK5  C12  C13  aromatic  1.361  0.020  1.361
 VK5  C14  C13  aromatic  1.424  0.020  1.424
 VK5  C14  C15  single    1.503  0.020  1.503
 VK5  C16  N2   single    1.448  0.020  1.448
 VK5  C15  N2   single    1.453  0.020  1.453
 VK5  N2   C17  single    1.334  0.020  1.334
 VK5  C17  O    aromatic  1.335  0.020  1.335
 VK5  C17  N4   aromatic  1.305  0.020  1.305
 VK5  O    C18  aromatic  1.361  0.020  1.361
 VK5  N4   N3   aromatic  1.366  0.020  1.366
 VK5  C18  N3   aromatic  1.284  0.020  1.284
 VK5  C18  C19  single    1.456  0.020  1.456
 VK5  N5   C19  aromatic  1.332  0.020  1.332
 VK5  N5   C20  aromatic  1.317  0.020  1.317
 VK5  C19  C23  aromatic  1.403  0.020  1.403
 VK5  C20  C21  aromatic  1.397  0.020  1.397
 VK5  C23  C24  single    1.497  0.020  1.497
 VK5  C23  C22  aromatic  1.389  0.020  1.389
 VK5  C21  C22  aromatic  1.392  0.020  1.392
 VK5  C21  C25  single    1.457  0.020  1.457
 VK5  C25  C29  aromatic  1.388  0.020  1.388
 VK5  C25  C26  aromatic  1.415  0.020  1.415
 VK5  C30  C29  single    1.486  0.020  1.486
 VK5  C27  C26  single    1.491  0.020  1.491
 VK5  C29  N7   aromatic  1.344  0.020  1.344
 VK5  C26  N6   aromatic  1.318  0.020  1.318
 VK5  N7   N6   aromatic  1.336  0.020  1.336
 VK5  N7   C28  single    1.443  0.020  1.443
 VK5  C1   H1   single    0.970  0.020  1.090
 VK5  C1   H2   single    0.970  0.020  1.090
 VK5  C1   H3   single    0.970  0.020  1.090
 VK5  C2   H4   single    0.970  0.020  1.090
 VK5  C2   H5   single    0.970  0.020  1.090
 VK5  C7   H6   single    0.930  0.020  1.080
 VK5  C8   H7   single    0.930  0.020  1.080
 VK5  C10  H8   single    0.930  0.020  1.080
 VK5  C12  H9   single    0.930  0.020  1.080
 VK5  C13  H10  single    0.930  0.020  1.080
 VK5  C15  H11  single    0.970  0.020  1.090
 VK5  C15  H12  single    0.970  0.020  1.090
 VK5  C16  H13  single    0.970  0.020  1.090
 VK5  C16  H14  single    0.970  0.020  1.090
 VK5  C16  H15  single    0.970  0.020  1.090
 VK5  C20  H16  single    0.930  0.020  1.080
 VK5  C22  H17  single    0.930  0.020  1.080
 VK5  C24  H18  single    0.970  0.020  1.090
 VK5  C24  H19  single    0.970  0.020  1.090
 VK5  C24  H20  single    0.970  0.020  1.090
 VK5  C27  H21  single    0.970  0.020  1.090
 VK5  C27  H22  single    0.970  0.020  1.090
 VK5  C27  H23  single    0.970  0.020  1.090
 VK5  C30  H24  single    0.970  0.020  1.090
 VK5  C30  H25  single    0.970  0.020  1.090
 VK5  C30  H26  single    0.970  0.020  1.090
 VK5  C31  H27  single    0.930  0.020  1.080
 VK5  C28  H28  single    0.970  0.020  1.090
 VK5  C28  H29  single    0.970  0.020  1.090
 VK5  C28  H30  single    0.970  0.020  1.090
 VK5  C5   H31  single    0.930  0.020  1.080
 VK5  C4   H32  single    0.930  0.020  1.080
 VK5  C    H34  single    0.970  0.020  1.090
 VK5  C    H35  single    0.970  0.020  1.090
 VK5  C    H36  single    0.970  0.020  1.090

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
 VK5  H3   C1   H2   107.78  3.000
 VK5  H3   C1   H1   107.59  3.000
 VK5  H2   C1   H1   107.74  3.000
 VK5  H3   C1   N    110.58  3.000
 VK5  H2   C1   N    113.01  3.000
 VK5  H1   C1   N    109.95  3.000
 VK5  H5   C2   H4   106.12  3.000
 VK5  H5   C2   N    112.17  3.000
 VK5  H4   C2   N    107.79  3.000
 VK5  H5   C2   C3   109.50  3.000
 VK5  H4   C2   C3   108.76  3.000
 VK5  N    C2   C3   112.25  3.000
 VK5  C4   C3   C8   118.27  3.000
 VK5  C4   C3   C2   120.26  3.000
 VK5  C8   C3   C2   121.47  3.000
 VK5  C26  N6   N7   105.94  3.000
 VK5  H6   C7   C6   119.59  3.000
 VK5  H6   C7   C8   119.70  3.000
 VK5  C6   C7   C8   120.70  3.000
 VK5  H7   C8   C7   119.33  3.000
 VK5  H7   C8   C3   119.63  3.000
 VK5  C7   C8   C3   121.04  3.000
 VK5  C6   C9   N8   125.46  3.000
 VK5  N8   C9   C10  104.31  3.000
 VK5  C6   C9   C10  130.22  3.000
 VK5  H8   C10  N1   121.75  3.000
 VK5  H8   C10  C9   125.92  3.000
 VK5  N1   C10  C9   112.32  3.000
 VK5  N1   C11  N8   111.11  3.000
 VK5  N8   C11  C12  118.50  3.000
 VK5  N1   C11  C12  130.39  3.000
 VK5  H9   C12  C13  121.92  3.000
 VK5  H9   C12  C11  118.63  3.000
 VK5  C13  C12  C11  119.44  3.000
 VK5  H10  C13  C14  119.42  3.000
 VK5  H10  C13  C12  119.95  3.000
 VK5  C14  C13  C12  120.62  3.000
 VK5  C31  C14  C15  120.04  3.000
 VK5  C15  C14  C13  120.58  3.000
 VK5  C31  C14  C13  119.38  3.000
 VK5  H12  C15  H11  107.00  3.000
 VK5  H12  C15  N2   108.76  3.000
 VK5  H11  C15  N2   108.15  3.000
 VK5  H12  C15  C14  110.33  3.000
 VK5  H11  C15  C14  110.05  3.000
 VK5  N2   C15  C14  112.38  3.000
 VK5  H15  C16  H14  108.34  3.000
 VK5  H15  C16  H13  108.75  3.000
 VK5  H14  C16  H13  107.63  3.000
 VK5  H15  C16  N2   111.06  3.000
 VK5  H14  C16  N2   109.42  3.000
 VK5  H13  C16  N2   111.53  3.000
 VK5  C18  C19  C23  122.42  3.000
 VK5  C23  C19  N5   122.83  3.000
 VK5  C18  C19  N5   114.75  3.000
 VK5  H16  C20  N5   116.13  3.000
 VK5  H16  C20  C21  120.29  3.000
 VK5  N5   C20  C21  123.57  3.000
 VK5  C25  C21  C22  122.27  3.000
 VK5  C25  C21  C20  121.64  3.000
 VK5  C22  C21  C20  116.09  3.000
 VK5  H17  C22  C23  118.55  3.000
 VK5  H17  C22  C21  119.62  3.000
 VK5  C23  C22  C21  121.82  3.000
 VK5  H27  C31  N8   117.04  3.000
 VK5  H27  C31  C14  122.91  3.000
 VK5  N8   C31  C14  120.03  3.000
 VK5  C25  C29  N7   106.01  3.000
 VK5  N7   C29  C30  122.51  3.000
 VK5  C25  C29  C30  131.46  3.000
 VK5  C28  N7   C29  126.82  3.000
 VK5  C28  N7   N6   120.35  3.000
 VK5  C29  N7   N6   112.82  3.000
 VK5  H30  C28  H29  108.78  3.000
 VK5  H30  C28  H28  108.90  3.000
 VK5  H29  C28  H28  108.95  3.000
 VK5  H30  C28  N7   111.17  3.000
 VK5  H29  C28  N7   110.81  3.000
 VK5  H28  C28  N7   108.20  3.000
 VK5  C25  C26  C27  128.51  3.000
 VK5  C27  C26  N6   120.94  3.000
 VK5  C25  C26  N6   110.54  3.000
 VK5  C26  C25  C29  104.68  3.000
 VK5  C26  C25  C21  127.94  3.000
 VK5  C29  C25  C21  127.37  3.000
 VK5  C20  N5   C19  119.43  3.000
 VK5  C24  C23  C22  119.59  3.000
 VK5  C22  C23  C19  116.24  3.000
 VK5  C24  C23  C19  124.16  3.000
 VK5  N3   C18  O    110.86  3.000
 VK5  N3   C18  C19  130.96  3.000
 VK5  O    C18  C19  118.18  3.000
 VK5  C17  O    C18  103.40  3.000
 VK5  N4   N3   C18  107.95  3.000
 VK5  C17  N4   N3   105.76  3.000
 VK5  N2   C17  N4   128.25  3.000
 VK5  N4   C17  O    112.04  3.000
 VK5  N2   C17  O    119.71  3.000
 VK5  C17  N2   C16  123.23  3.000
 VK5  C17  N2   C15  119.32  3.000
 VK5  C16  N2   C15  117.42  3.000
 VK5  C31  N8   C11  121.99  3.000
 VK5  C31  N8   C9   130.98  3.000
 VK5  C11  N8   C9   106.96  3.000
 VK5  C11  N1   C10  105.30  3.000
 VK5  C5   C6   C9   122.02  3.000
 VK5  C9   C6   C7   119.68  3.000
 VK5  C5   C6   C7   118.25  3.000
 VK5  H31  C5   C4   119.00  3.000
 VK5  H31  C5   C6   120.28  3.000
 VK5  C4   C5   C6   120.70  3.000
 VK5  H32  C4   C5   119.50  3.000
 VK5  H32  C4   C3   119.47  3.000
 VK5  C5   C4   C3   121.03  3.000
 VK5  C    N    C2   111.34  3.000
 VK5  C    N    C1   111.17  3.000
 VK5  C2   N    C1   111.80  3.000
 VK5  H36  C    H35  107.80  3.000
 VK5  H36  C    H34  107.60  3.000
 VK5  H35  C    H34  107.77  3.000
 VK5  H36  C    N    113.37  3.000
 VK5  H35  C    N    110.13  3.000
 VK5  H34  C    N    109.97  3.000
 VK5  H20  C24  H19  108.21  3.000
 VK5  H20  C24  H18  106.68  3.000
 VK5  H19  C24  H18  108.19  3.000
 VK5  H20  C24  C23  111.89  3.000
 VK5  H19  C24  C23  110.15  3.000
 VK5  H18  C24  C23  111.56  3.000
 VK5  H23  C27  H22  107.15  3.000
 VK5  H23  C27  H21  108.13  3.000
 VK5  H22  C27  H21  107.50  3.000
 VK5  H23  C27  C26  111.48  3.000
 VK5  H22  C27  C26  111.86  3.000
 VK5  H21  C27  C26  110.53  3.000
 VK5  H26  C30  H25  107.70  3.000
 VK5  H26  C30  H24  107.60  3.000
 VK5  H25  C30  H24  107.49  3.000
 VK5  H26  C30  C29  110.63  3.000
 VK5  H25  C30  C29  111.75  3.000
 VK5  H24  C30  C29  111.48  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
 VK5  CONST_01   C6   C7   C8   C3      0.00   0.0  0
 VK5  CONST_02   C6   C5   C4   C3      0.00   0.0  0
 VK5  CONST_03   C21  C25  C26  N6    180.00   0.0  0
 VK5  CONST_04   C29  C25  C26  N6      0.00   0.0  0
 VK5  CONST_05   C25  C29  N7   N6      0.00   0.0  0
 VK5  CONST_06   C4   C3   C8   C7      0.00   0.0  0
 VK5  CONST_07   C4   C5   C6   C7      0.00   0.0  0
 VK5  CONST_10   C5   C4   C3   C8      0.00   0.0  0
 VK5  CONST_11   C5   C6   C7   C8      0.00   0.0  0
 VK5  CONST_12   C9   C6   C7   C8    180.00   0.0  0
 VK5  CONST_13   C4   C5   C6   C9    180.00   0.0  0
 VK5  CONST_14   C11  N1   C10  C9      0.00   0.0  0
 VK5  CONST_15   N1   C11  N8   C9      0.00   0.0  0
 VK5  CONST_16   C12  C11  N8   C9    180.00   0.0  0
 VK5  CONST_17   C14  C31  N8   C9    180.00   0.0  0
 VK5  CONST_19   C11  N8   C9   C10     0.00   0.0  0
 VK5  CONST_20   C31  N8   C9   C10   180.00   0.0  0
 VK5  CONST_21   N8   C11  N1   C10     0.00   0.0  0
 VK5  CONST_22   C12  C11  N1   C10   180.00   0.0  0
 VK5  CONST_23   C6   C9   N8   C11   180.00   0.0  0
 VK5  CONST_24   C14  C31  N8   C11     0.00   0.0  0
 VK5  CONST_25   C14  C13  C12  C11     0.00   0.0  0
 VK5  CONST_26   C31  N8   C11  C12     0.00   0.0  0
 VK5  CONST_27   C31  C14  C13  C12     0.00   0.0  0
 VK5  CONST_28   N1   C11  C12  C13   180.00   0.0  0
 VK5  CONST_29   N8   C11  C12  C13     0.00   0.0  0
 VK5  CONST_30   N8   C31  C14  C13     0.00   0.0  0
 VK5  CONST_31   C17  O    C18  C19   180.00   0.0  0
 VK5  CONST_32   N4   N3   C18  C19   180.00   0.0  0
 VK5  CONST_33   C21  C20  N5   C19     0.00   0.0  0
 VK5  CONST_34   C21  C22  C23  C19     0.00   0.0  0
 VK5  CONST_35   C18  C19  N5   C20   180.00   0.0  0
 VK5  CONST_36   C23  C19  N5   C20     0.00   0.0  0
 VK5  CONST_37   C23  C22  C21  C20     0.00   0.0  0
 VK5  CONST_40   N7   C29  C25  C21   180.00   0.0  0
 VK5  CONST_41   C18  C19  C23  C22   180.00   0.0  0
 VK5  CONST_42   N5   C19  C23  C22     0.00   0.0  0
 VK5  CONST_43   N5   C20  C21  C22     0.00   0.0  0
 VK5  CONST_46   C6   C9   N8   C31     0.00   0.0  0
 VK5  CONST_47   N1   C11  N8   C31   180.00   0.0  0
 VK5  CONST_48   C26  N6   N7   C29     0.00   0.0  0
 VK5  CONST_49   C26  C25  C29  N7      0.00   0.0  0
 VK5  CONST_50   C25  C26  N6   N7      0.00   0.0  0
 VK5  CONST_51   N5   C20  C21  C25   180.00   0.0  0
 VK5  CONST_52   C23  C22  C21  C25   180.00   0.0  0
 VK5  CONST_53   O    C18  C19  N5      0.00   0.0  0
 VK5  CONST_54   N3   C18  C19  N5    180.00   0.0  0
 VK5  CONST_55   O    C18  C19  C23   180.00   0.0  0
 VK5  CONST_56   N3   C18  C19  C23     0.00   0.0  0
 VK5  CONST_57   N4   C17  O    C18     0.00   0.0  0
 VK5  CONST_58   C17  N4   N3   C18     0.00   0.0  0
 VK5  CONST_59   N3   N4   C17  O       0.00   0.0  0
 VK5  CONST_60   N4   N3   C18  O       0.00   0.0  0
 VK5  CONST_61   C17  O    C18  N3      0.00   0.0  0
 VK5  CONST_63   N1   C10  C9   N8      0.00   0.0  0
 VK5  CONST_64   C6   C9   C10  N1    180.00   0.0  0
 VK5  CONST_65   C7   C8   C3   C2    180.00   0.0  0
 VK5  CONST_66   C5   C4   C3   C2    180.00   0.0  0
 VK5  CONST_67   C30  C29  N7   N6    180.00   0.0  0
 VK5  CONST_68   C15  C14  C13  C12   180.00   0.0  0
 VK5  CONST_69   N8   C31  C14  C15   180.00   0.0  0
 VK5  CONST_70   C24  C23  C22  C21   180.00   0.0  0
 VK5  CONST_71   C30  C29  C25  C21     0.00   0.0  0
 VK5  CONST_72   C27  C26  C25  C21     0.00   0.0  0
 VK5  CONST_73   C18  C19  C23  C24     0.00   0.0  0
 VK5  CONST_74   N5   C19  C23  C24   180.00   0.0  0
 VK5  CONST_75   C29  C25  C26  C27   180.00   0.0  0
 VK5  CONST_76   N7   N6   C26  C27   180.00   0.0  0
 VK5  CONST_77   C26  C25  C29  C30   180.00   0.0  0
 VK5  CONST_78   C25  C29  N7   C28   180.00   0.0  0
 VK5  CONST_79   C26  N6   N7   C28   180.00   0.0  0
 VK5  CONST_80   N2   C17  O    C18   180.00   0.0  0
 VK5  CONST_81   N2   C17  N4   N3    180.00   0.0  0
 VK5  CONST_82   H6   C7   C8   C3    180.00   0.0  0
 VK5  CONST_83   H31  C5   C4   C3    180.00   0.0  0
 VK5  CONST_84   H31  C5   C6   C7    180.00   0.0  0
 VK5  CONST_85   H32  C4   C3   C8    180.00   0.0  0
 VK5  CONST_86   H6   C7   C6   C9      0.00   0.0  0
 VK5  CONST_87   H31  C5   C6   C9      0.00   0.0  0
 VK5  CONST_88   H27  C31  N8   C9      0.00   0.0  0
 VK5  CONST_89   H8   C10  N1   C11   180.00   0.0  0
 VK5  CONST_90   H27  C31  N8   C11   180.00   0.0  0
 VK5  CONST_91   H10  C13  C12  C11   180.00   0.0  0
 VK5  CONST_92   H27  C31  C14  C13   180.00   0.0  0
 VK5  CONST_93   H9   C12  C13  C14   180.00   0.0  0
 VK5  CONST_94   H16  C20  N5   C19   180.00   0.0  0
 VK5  CONST_95   H17  C22  C23  C19   180.00   0.0  0
 VK5  CONST_96   H17  C22  C21  C20   180.00   0.0  0
 VK5  CONST_97   H16  C20  C21  C22   180.00   0.0  0
 VK5  CONST_98   H10  C13  C14  C31   180.00   0.0  0
 VK5  CONST_99   H16  C20  C21  C25     0.00   0.0  0
 VK5  CONST_100  H17  C22  C21  C25     0.00   0.0  0
 VK5  CONST_101  H8   C10  C9   N8    180.00   0.0  0
 VK5  CONST_102  H9   C12  C11  N8    180.00   0.0  0
 VK5  CONST_103  H9   C12  C11  N1      0.00   0.0  0
 VK5  CONST_104  H7   C8   C7   C6    180.00   0.0  0
 VK5  CONST_105  H32  C4   C5   C6    180.00   0.0  0
 VK5  CONST_106  H8   C10  C9   C6      0.00   0.0  0
 VK5  CONST_107  H6   C7   C6   C5    180.00   0.0  0
 VK5  CONST_108  H7   C8   C3   C4    180.00   0.0  0
 VK5  CONST_109  O    C17  N2   C15   180.00   0.0  0
 VK5  CONST_110  N4   C17  N2   C15     0.00   0.0  0
 VK5  CONST_111  O    C17  N2   C16     0.00   0.0  0
 VK5  CONST_112  N4   C17  N2   C16   180.00   0.0  0
 VK5  Var_01     N    C2   C3   C8    125.41  30.0  1
 VK5  Var_02     N2   C15  C14  C13    67.28  30.0  2
 VK5  Var_03     C17  N2   C15  C14  -104.53  30.0  3
 VK5  Var_04     N2   C15  C14  C31  -112.56  30.0  2
 VK5  Var_05     N    C2   C3   C4    -55.13  30.0  1
 VK5  Var_06     H21  C27  C26  N6    -18.64  30.0  2
 VK5  Var_07     H22  C27  C26  N6    101.12  30.0  2
 VK5  Var_08     H23  C27  C26  N6   -138.93  30.0  2
 VK5  Var_09     H28  C28  N7   N6      6.74  30.0  2
 VK5  Var_10     H29  C28  N7   N6    126.12  30.0  2
 VK5  Var_11     H30  C28  N7   N6   -112.79  30.0  2
 VK5  Var_12     H4   C2   C3   C8   -115.42  30.0  1
 VK5  Var_13     H5   C2   C3   C8      0.13  30.0  1
 VK5  Var_14     H11  C15  C14  C13  -172.13  30.0  2
 VK5  Var_15     H12  C15  C14  C13   -54.29  30.0  2
 VK5  Var_16     H27  C31  C14  C15    -1.19  30.0  1
 VK5  Var_17     H10  C13  C14  C15     0.13  30.0  1
 VK5  Var_18     H18  C24  C23  C19    58.60  30.0  2
 VK5  Var_19     H19  C24  C23  C19   178.77  30.0  2
 VK5  Var_20     H20  C24  C23  C19   -60.83  30.0  2
 VK5  Var_21     H18  C24  C23  C22  -121.85  30.0  2
 VK5  Var_22     H19  C24  C23  C22    -1.68  30.0  2
 VK5  Var_23     H20  C24  C23  C22   118.72  30.0  2
 VK5  Var_24     H11  C15  C14  C31     8.03  30.0  2
 VK5  Var_25     H12  C15  C14  C31   125.87  30.0  2
 VK5  Var_26     H28  C28  N7   C29  -174.09  30.0  2
 VK5  Var_27     H29  C28  N7   C29   -54.71  30.0  2
 VK5  Var_28     H30  C28  N7   C29    66.38  30.0  2
 VK5  Var_29     H24  C30  C29  N7    -42.49  30.0  2
 VK5  Var_30     H25  C30  C29  N7     77.82  30.0  2
 VK5  Var_31     H26  C30  C29  N7   -162.18  30.0  2
 VK5  Var_32     H24  C30  C29  C25   135.80  30.0  2
 VK5  Var_33     H25  C30  C29  C25  -103.89  30.0  2
 VK5  Var_34     H26  C30  C29  C25    16.11  30.0  2
 VK5  Var_35     H21  C27  C26  C25   160.01  30.0  2
 VK5  Var_36     H22  C27  C26  C25   -80.23  30.0  2
 VK5  Var_37     H23  C27  C26  C25    39.72  30.0  2
 VK5  Var_38     H4   C2   C3   C4     64.05  30.0  1
 VK5  Var_39     H5   C2   C3   C4    179.60  30.0  1
 VK5  Var_40     C3   C2   N    C1    -67.28  30.0  1
 VK5  Var_41     C    N    C2   C3    167.70  30.0  3
 VK5  Var_42     C16  N2   C15  C14    77.66  30.0  3
 VK5  Var_43     H13  C16  N2   C17    17.33  30.0  3
 VK5  Var_44     H14  C16  N2   C17   136.29  30.0  3
 VK5  Var_45     H15  C16  N2   C17  -104.15  30.0  3
 VK5  Var_46     H11  C15  N2   C17   133.79  30.0  2
 VK5  Var_47     H12  C15  N2   C17    17.93  30.0  2
 VK5  Var_48     H4   C2   N    C1    172.97  30.0  1
 VK5  Var_49     H5   C2   N    C1     56.51  30.0  1
 VK5  Var_50     H34  C    N    C1     58.49  30.0  3
 VK5  Var_51     H35  C    N    C1    177.12  30.0  3
 VK5  Var_52     H36  C    N    C1    -62.01  30.0  3
 VK5  Var_53     H34  C    N    C2   -176.14  30.0  3
 VK5  Var_54     H35  C    N    C2    -57.52  30.0  3
 VK5  Var_55     H36  C    N    C2     63.36  30.0  3
 VK5  Var_56     H1   C1   N    C2    176.69  30.0  3
 VK5  Var_57     H2   C1   N    C2    -62.90  30.0  3
 VK5  Var_58     H3   C1   N    C2     58.02  30.0  3
 VK5  Var_59     H13  C16  N2   C15  -164.96  30.0  3
 VK5  Var_60     H14  C16  N2   C15   -45.99  30.0  3
 VK5  Var_61     H15  C16  N2   C15    73.57  30.0  3
 VK5  Var_62     H11  C15  N2   C16   -44.02  30.0  2
 VK5  Var_63     H12  C15  N2   C16  -159.88  30.0  2
 VK5  Var_64     H4   C2   N    C      47.96  30.0  1
 VK5  Var_65     H5   C2   N    C     -68.51  30.0  1
 VK5  Var_66     H1   C1   N    C     -58.20  30.0  3
 VK5  Var_67     H2   C1   N    C      62.21  30.0  3
 VK5  Var_68     H3   C1   N    C    -176.87  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
 VK5  plan-1  N6   0.020
 VK5  plan-1  C21  0.020
 VK5  plan-1  C29  0.020
 VK5  plan-1  N7   0.020
 VK5  plan-1  C28  0.020
 VK5  plan-1  C26  0.020
 VK5  plan-1  C25  0.020
 VK5  plan-1  C27  0.020
 VK5  plan-1  C30  0.020
 VK5  plan-2  C19  0.020
 VK5  plan-2  C18  0.020
 VK5  plan-2  O    0.020
 VK5  plan-2  N3   0.020
 VK5  plan-2  N4   0.020
 VK5  plan-2  C17  0.020
 VK5  plan-2  N2   0.020
 VK5  plan-3  C9   0.020
 VK5  plan-3  C10  0.020
 VK5  plan-3  C11  0.020
 VK5  plan-3  C12  0.020
 VK5  plan-3  C31  0.020
 VK5  plan-3  N8   0.020
 VK5  plan-3  N1   0.020
 VK5  plan-3  C6   0.020
 VK5  plan-3  H8   0.020
 VK5  plan-4  C2   0.020
 VK5  plan-4  C3   0.020
 VK5  plan-4  C7   0.020
 VK5  plan-4  C8   0.020
 VK5  plan-4  C9   0.020
 VK5  plan-4  C6   0.020
 VK5  plan-4  C5   0.020
 VK5  plan-4  C4   0.020
 VK5  plan-4  H6   0.020
 VK5  plan-4  H7   0.020
 VK5  plan-4  H31  0.020
 VK5  plan-4  H32  0.020
 VK5  plan-5  C19  0.020
 VK5  plan-5  C20  0.020
 VK5  plan-5  C21  0.020
 VK5  plan-5  C22  0.020
 VK5  plan-5  C25  0.020
 VK5  plan-5  N5   0.020
 VK5  plan-5  C23  0.020
 VK5  plan-5  C18  0.020
 VK5  plan-5  H16  0.020
 VK5  plan-5  H17  0.020
 VK5  plan-5  C24  0.020
 VK5  plan-6  C15  0.020
 VK5  plan-6  C16  0.020
 VK5  plan-6  C17  0.020
 VK5  plan-6  N2   0.020

