# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Dec  8 13:07:01 2022
#   Inital geometry file: a 394 line input string
#   Ligand name: 3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cccc(CN5CCN(CCNC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)CC5)c4
#
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
 VKA  VKA  "3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide"  ligand  170  86  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VKA
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
 VKA  C1   C  CR5   0  -0.309   -4.5657   -9.1363  12.5508
 VKA  C2   C  CR5   0   0.321   -4.1644  -10.2720  13.2032
 VKA  C4   C  CR15  0  -0.224   -2.5959  -10.2226  11.6576
 VKA  C6   C  CR6   0   0.079   -5.7050   -8.2574  12.8206
 VKA  C7   C  CR16  0  -0.292   -6.5353   -7.8194  11.7873
 VKA  C9   C  CR16  0  -0.282   -7.0731   -7.0083  14.3717
 VKA  C10  C  CR16  0  -0.273   -7.6196   -6.9967  12.0457
 VKA  C11  C  CR6   0   0.084   -7.9081   -6.5853  13.3429
 VKA  C12  C  CH2   0  -0.339   -9.1230   -5.7457  13.6580
 VKA  C14  C  C     0   0.562   -8.8678   -3.7474  12.2835
 VKA  C16  C  CH1   0  -0.166   -9.3640   -3.0382  11.0315
 VKA  C    C  CR16  0  -0.290   -5.9861   -7.8300  14.1187
 VKA  S3   S  S2    0   0.221   -3.4900   -8.8237  11.2376
 VKA  N5   N  N     0  -0.370   -3.0483  -10.8681  12.6816
 VKA  N13  N  NH1   0  -0.638   -9.5321   -4.8726  12.5879
 VKA  O15  O  O     0  -0.475   -7.9014   -3.3516  12.9148
 VKA  N17  N  NT    0  -0.479   -9.3053   -1.5953  11.1740
 VKA  C18  C  CH2   0  -0.288   -8.5882   -0.9620  10.0723
 VKA  C19  C  CH1   0  -0.000   -8.5733   -2.0416   9.0034
 VKA  C20  C  CH2   0  -0.514   -8.4417   -3.3106   9.8385
 VKA  C21  C  C     0   0.575  -10.0336   -1.0141  12.1421
 VKA  O22  O  OH1   0  -0.663   -9.8041   -1.9824   8.3191
 VKA  O23  O  O     0  -0.492  -10.7357   -1.6880  12.8847
 VKA  C24  C  CH1   0  -0.124   -9.9507    0.5028  12.3186
 VKA  C25  C  CT    0  -0.137   -8.9452    0.9290  13.4242
 VKA  N26  N  NH1   0  -0.635  -11.2765    1.0058  12.5845
 VKA  C27  C  CH3   0  -0.665   -9.2713    0.3296  14.7924
 VKA  C28  C  CH3   0  -0.663   -7.5365    0.4863  13.0220
 VKA  C29  C  CH3   0  -0.653   -8.9464    2.4594  13.5106
 VKA  C30  C  C     0   0.514  -12.2370    0.9704  11.6420
 VKA  C31  C  CH2   0  -0.556  -13.5692    1.5789  12.0313
 VKA  C32  C  CH2   0  -0.455  -13.4608    3.0094  12.5641
 VKA  O32  O  O     0  -0.487  -12.0311    0.4858  10.5367
 VKA  C33  C  CH2   0  -0.417  -12.7151    3.9463  11.6229
 VKA  C34  C  CH2   0  -0.438  -12.5391    5.3507  12.1928
 VKA  C35  C  CH2   0  -0.415  -11.4932    6.1884  11.4571
 VKA  C36  C  CH2   0  -0.428  -10.0822    5.6423  11.6448
 VKA  C37  C  CH2   0  -0.422   -8.9780    6.4836  11.0159
 VKA  C38  C  CH2   0  -0.427   -7.5929    5.8622  11.1977
 VKA  C39  C  CH2   0  -0.583   -7.1133    5.9232  12.6435
 VKA  C40  C  C     0   0.550   -5.8532    5.1250  12.9091
 VKA  N41  N  NH1   0  -0.632   -5.8144    4.5641  14.1264
 VKA  O42  O  O     0  -0.503   -4.9486    5.0249  12.0891
 VKA  C43  C  CH2   0  -0.295   -4.7096    3.8376  14.7011
 VKA  C44  C  CH2   0  -0.292   -4.6539    4.1475  16.1954
 VKA  N45  N  NT    0  -0.440   -5.9622    4.0052  16.8032
 VKA  C47  C  CH2   0  -0.276   -6.1733    4.8347  17.9726
 VKA  C48  C  CH2   0  -0.285   -7.6339    4.7795  18.3833
 VKA  N49  N  NT    0  -0.400   -8.0163    3.4117  18.6691
 VKA  C50  C  CH2   0  -0.294   -7.7758    2.5575  17.5254
 VKA  C51  C  CH2   0  -0.287   -6.3247    2.6315  17.0897
 VKA  C52  C  CH2   0  -0.404   -9.3482    3.2706  19.2364
 VKA  C53  C  CR6   0   0.141  -10.4948    3.5800  18.2977
 VKA  C54  C  CR16  0  -0.369  -11.0303    4.8614  18.2101
 VKA  C55  C  CR6   0   0.106  -12.0472    5.1709  17.3042
 VKA  C56  C  CR16  0  -0.331  -12.5213    4.1604  16.4659
 VKA  C57  C  CR16  0  -0.233  -12.0010    2.8781  16.5465
 VKA  C58  C  CR16  0  -0.311  -11.0008    2.5870  17.4616
 VKA  C59  C  CR6   0   0.096  -12.6303    6.5268  17.2347
 VKA  C60  C  CR16  0  -0.386  -12.8415    7.2669  18.3995
 VKA  C61  C  CR6   0   0.356  -13.4374    8.5203  18.3411
 VKA  C62  C  CR6   0   0.245  -13.8280    9.0654  17.1034
 VKA  C63  C  CR16  0  -0.287  -13.6058    8.3244  15.9521
 VKA  C64  C  CR16  0  -0.332  -13.0165    7.0714  16.0126
 VKA  N65  N  NT    0  -0.535  -14.4571   10.3277  17.1156
 VKA  C66  C  CH2   0  -0.301  -15.5543   10.5198  16.1828
 VKA  C67  C  CH2   0  -0.278  -16.3104   11.7800  16.5592
 VKA  N68  N  NT    0  -0.411  -15.4283   12.9291  16.5520
 VKA  C69  C  CH2   0  -0.285  -14.3159   12.7277  17.4575
 VKA  C70  C  CH2   0  -0.319  -13.5493   11.4706  17.0964
 VKA  C71  C  CH3   0  -0.516  -16.1437   14.1484  16.8486
 VKA  N72  N  NH1   0  -0.713  -13.7546    9.2952  19.4603
 VKA  C73  C  C     0   0.452  -13.2716    9.2242  20.7134
 VKA  C74  C  CR6   0  -0.111  -13.8915   10.2433  21.6331
 VKA  C75  C  CR16  0   0.001  -15.0841    9.7841  22.3518
 VKA  N76  N  N     0  -0.399  -15.7276   10.4246  23.2480
 VKA  C77  C  CR6   0   0.491  -15.2719   11.6916  23.6266
 VKA  C78  C  C     0  -0.664  -14.1771   12.3610  22.8324
 VKA  C79  C  CR6   0  -0.143  -13.4514   11.4789  21.8752
 VKA  C80  C  CT    0   1.074  -12.2532   12.0893  21.2036
 VKA  O85  O  O     0  -0.425  -12.4839    8.4049  21.1402
 VKA  O86  O  O     0  -0.383  -15.7810   12.2440  24.5687
 VKA  C87  C  CH3   0  -0.740   -4.8394  -10.9037  14.3744
 VKA  F82  F  F     0  -0.300  -12.6079   13.1573  20.4825
 VKA  F83  F  F     0  -0.300  -11.3638   12.5024  22.1099
 VKA  F84  F  F     0  -0.294  -11.6274   11.2448  20.3865
 VKA  H1   H  HCR5  0   0.298   -1.7245  -10.5202  11.0903
 VKA  H2   H  HCR6  0   0.254   -6.3454   -8.1384  10.7693
 VKA  H3   H  HCR6  0   0.253   -7.2659   -6.6835  15.3876
 VKA  H4   H  HCR6  0   0.251   -8.2474   -6.6798  11.2220
 VKA  H5   H  HCH2  0   0.260   -8.9436   -5.1649  14.5647
 VKA  H6   H  HCH2  0   0.278   -9.9662   -6.4034  13.8754
 VKA  H7   H  HCH1  0   0.273  -10.3870   -3.3531  10.8026
 VKA  H8   H  HCR6  0   0.260   -5.3381   -8.1218  14.9353
 VKA  H9   H  HNH1  0   0.407  -10.3319   -5.1379  12.0367
 VKA  H10  H  HCH2  0   0.254   -7.5673   -0.7009  10.3576
 VKA  H11  H  HCH2  0   0.265   -9.0894   -0.0595   9.7259
 VKA  H12  H  HCH1  0   0.244   -7.7249   -1.9118   8.3221
 VKA  H13  H  HCH2  0   0.275   -8.7158   -4.2179   9.2998
 VKA  H14  H  HCH2  0   0.259   -7.4064   -3.4191  10.1695
 VKA  H15  H  HOH1  0   0.452   -9.8639   -2.7459   7.7362
 VKA  H16  H  HCH1  0   0.268   -9.5995    0.9722  11.3961
 VKA  H17  H  HNH1  0   0.405  -11.5108    1.3176  13.5131
 VKA  H18  H  HCH3  0   0.245   -8.5674    0.7182  15.5291
 VKA  H19  H  HCH3  0   0.230  -10.2725    0.5826  15.1470
 VKA  H20  H  HCH3  0   0.237   -9.1809   -0.7559  14.7972
 VKA  H21  H  HCH3  0   0.243   -6.8167    0.8427  13.7618
 VKA  H22  H  HCH3  0   0.238   -7.4391   -0.5984  12.9669
 VKA  H23  H  HCH3  0   0.230   -7.2480    0.9077  12.0573
 VKA  H24  H  HCH3  0   0.239   -8.1952    2.7922  14.2286
 VKA  H25  H  HCH3  0   0.236   -8.6964    2.9035  12.5441
 VKA  H26  H  HCH3  0   0.228   -9.9045    2.8753  13.8270
 VKA  H27  H  HCH2  0   0.252  -14.2071    1.5547  11.1471
 VKA  H28  H  HCH2  0   0.268  -14.0418    0.9402  12.7837
 VKA  H29  H  HCH2  0   0.237  -14.4700    3.3858  12.7499
 VKA  H30  H  HCH2  0   0.229  -12.9619    3.0115  13.5383
 VKA  H31  H  HCH2  0   0.224  -11.7322    3.5170  11.4123
 VKA  H32  H  HCH2  0   0.218  -13.2344    3.9991  10.6605
 VKA  H33  H  HCH2  0   0.215  -12.2389    5.2725  13.2445
 VKA  H34  H  HCH2  0   0.221  -13.5026    5.8687  12.1916
 VKA  H35  H  HCH2  0   0.208  -11.7369    6.2417  10.3905
 VKA  H36  H  HCH2  0   0.217  -11.5323    7.2165  11.8303
 VKA  H37  H  HCH2  0   0.212   -9.9058    5.5303  12.7194
 VKA  H38  H  HCH2  0   0.215  -10.0133    4.6327  11.2291
 VKA  H39  H  HCH2  0   0.221   -9.1797    6.5943   9.9463
 VKA  H40  H  HCH2  0   0.209   -8.9903    7.4956  11.4347
 VKA  H41  H  HCH2  0   0.219   -7.6270    4.8217  10.8593
 VKA  H42  H  HCH2  0   0.231   -6.8708    6.3699  10.5556
 VKA  H43  H  HCH2  0   0.264   -6.9086    6.9658  12.9110
 VKA  H44  H  HCH2  0   0.248   -7.9004    5.5924  13.3237
 VKA  H45  H  HNH1  0   0.392   -6.5994    4.6779  14.7529
 VKA  H46  H  HCH2  0   0.236   -4.8202    2.7620  14.5278
 VKA  H47  H  HCH2  0   0.251   -3.7740    4.1394  14.2309
 VKA  H48  H  HCH2  0   0.218   -3.8903    3.5174  16.6743
 VKA  H49  H  HCH2  0   0.241   -4.3335    5.1845  16.3188
 VKA  H51  H  HCH2  0   0.195   -5.5436    4.5210  18.8213
 VKA  H52  H  HCH2  0   0.238   -5.9089    5.8666  17.7328
 VKA  H53  H  HCH2  0   0.234   -7.7810    5.3872  19.2798
 VKA  H54  H  HCH2  0   0.196   -8.2403    5.2290  17.5801
 VKA  H56  H  HCH2  0   0.203   -8.4066    2.8284  16.6641
 VKA  H57  H  HCH2  0   0.233   -8.0214    1.5257  17.7907
 VKA  H58  H  HCH2  0   0.246   -6.2037    2.0184  16.1932
 VKA  H59  H  HCH2  0   0.201   -5.6764    2.1999  17.8701
 VKA  H60  H  HCH2  0   0.249   -9.4038    3.9192  20.1145
 VKA  H61  H  HCH2  0   0.249   -9.4494    2.2416  19.5935
 VKA  H62  H  HCR6  0   0.249  -10.6392    5.6383  18.8583
 VKA  H63  H  HCR6  0   0.252  -13.3233    4.3643  15.7670
 VKA  H64  H  HCR6  0   0.257  -12.3882    2.0985  15.9017
 VKA  H65  H  HCR6  0   0.255  -10.6103    1.5783  17.5280
 VKA  H66  H  HCR6  0   0.273  -12.5855    6.8362  19.3554
 VKA  H67  H  HCR6  0   0.262  -13.8905    8.7298  14.9894
 VKA  H68  H  HCR6  0   0.269  -12.8411    6.5269  15.0936
 VKA  H69  H  HCH2  0   0.213  -15.2044   10.6079  15.1443
 VKA  H70  H  HCH2  0   0.251  -16.2244    9.6610  16.2370
 VKA  H71  H  HCH2  0   0.239  -17.1130   11.9417  15.8359
 VKA  H72  H  HCH2  0   0.192  -16.7828   11.6329  17.5460
 VKA  H74  H  HCH2  0   0.192  -14.6529   12.6509  18.5065
 VKA  H75  H  HCH2  0   0.240  -13.6450   13.5878  17.3961
 VKA  H76  H  HCH2  0   0.254  -12.7481   11.3155  17.8193
 VKA  H77  H  HCH2  0   0.227  -13.0833   11.5848  16.1070
 VKA  H78  H  HCH3  0   0.232  -15.4672   15.0026  16.7928
 VKA  H79  H  HCH3  0   0.233  -16.9383   14.3027  16.1171
 VKA  H80  H  HCH3  0   0.192  -16.6036   14.1489  17.8492
 VKA  H81  H  HNH1  0   0.422  -14.3925   10.0534  19.2348
 VKA  H82  H  HCR6  0   0.304  -15.4615    8.7979  22.0899
 VKA  H83  H  H     0   0.331  -13.4887   12.8407  23.5329
 VKA  H84  H  H     0   0.341  -14.6393   13.1857  22.2734
 VKA  H85  H  HCH3  0   0.255   -4.8296  -11.9886  14.2739
 VKA  H86  H  HCH3  0   0.253   -4.3289  -10.6588  15.3077
 VKA  H87  H  HCH3  0   0.248   -5.8735  -10.5785  14.4702

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
 VKA  O32  C30  double    1.224  0.020  1.224
 VKA  C31  C30  single    1.515  0.020  1.515
 VKA  C31  C32  single    1.530  0.020  1.530
 VKA  C30  N26  single    1.346  0.020  1.346
 VKA  O22  C19  single    1.409  0.020  1.409
 VKA  C32  C33  single    1.523  0.020  1.523
 VKA  C35  C34  single    1.529  0.020  1.529
 VKA  C35  C36  single    1.525  0.020  1.525
 VKA  C33  C34  single    1.526  0.020  1.526
 VKA  C37  C36  single    1.524  0.020  1.524
 VKA  C37  C38  single    1.529  0.020  1.529
 VKA  C19  C18  single    1.519  0.020  1.519
 VKA  C19  C20  single    1.525  0.020  1.525
 VKA  N26  C24  single    1.443  0.020  1.443
 VKA  C18  N17  single    1.459  0.020  1.459
 VKA  C38  C39  single    1.525  0.020  1.525
 VKA  C24  C21  single    1.529  0.020  1.529
 VKA  C24  C25  single    1.554  0.020  1.554
 VKA  N17  C21  single    1.344  0.020  1.344
 VKA  N17  C16  single    1.451  0.020  1.451
 VKA  C20  C16  single    1.532  0.020  1.532
 VKA  C21  O23  double    1.224  0.020  1.224
 VKA  C16  C14  single    1.522  0.020  1.522
 VKA  C29  C25  single    1.533  0.020  1.533
 VKA  C39  C40  single    1.515  0.020  1.515
 VKA  C25  C28  single    1.531  0.020  1.531
 VKA  C25  C27  single    1.529  0.020  1.529
 VKA  C14  N13  single    1.342  0.020  1.342
 VKA  C14  O15  double    1.220  0.020  1.220
 VKA  N13  C12  single    1.440  0.020  1.440
 VKA  O42  C40  double    1.225  0.020  1.225
 VKA  C40  N41  single    1.341  0.020  1.341
 VKA  C10  C7   aromatic  1.385  0.020  1.385
 VKA  C10  C11  aromatic  1.391  0.020  1.391
 VKA  C12  C11  single    1.510  0.020  1.510
 VKA  C7   C6   aromatic  1.396  0.020  1.396
 VKA  C11  C9   aromatic  1.391  0.020  1.391
 VKA  N41  C43  single    1.442  0.020  1.442
 VKA  C6   C1   single    1.464  0.020  1.464
 VKA  C6   C    aromatic  1.395  0.020  1.395
 VKA  S3   C1   aromatic  1.726  0.020  1.726
 VKA  S3   C4   aromatic  1.712  0.020  1.712
 VKA  C43  C44  single    1.527  0.020  1.527
 VKA  C9   C    aromatic  1.386  0.020  1.386
 VKA  C1   C2   aromatic  1.370  0.020  1.370
 VKA  C4   N5   aromatic  1.292  0.020  1.292
 VKA  C2   N5   aromatic  1.369  0.020  1.369
 VKA  C2   C87  single    1.492  0.020  1.492
 VKA  C57  C56  aromatic  1.386  0.020  1.386
 VKA  C57  C58  aromatic  1.387  0.020  1.387
 VKA  C44  N45  single    1.450  0.020  1.450
 VKA  C51  N45  single    1.449  0.020  1.449
 VKA  C51  C50  single    1.517  0.020  1.517
 VKA  N45  C47  single    1.449  0.020  1.449
 VKA  C56  C55  aromatic  1.396  0.020  1.396
 VKA  C58  C53  aromatic  1.393  0.020  1.393
 VKA  C50  N49  single    1.448  0.020  1.448
 VKA  C64  C63  aromatic  1.386  0.020  1.386
 VKA  C64  C59  aromatic  1.393  0.020  1.393
 VKA  C47  C48  single    1.518  0.020  1.518
 VKA  C55  C59  single    1.478  0.020  1.478
 VKA  C55  C54  aromatic  1.397  0.020  1.397
 VKA  C53  C54  aromatic  1.392  0.020  1.392
 VKA  C53  C52  single    1.514  0.020  1.514
 VKA  N49  C48  single    1.449  0.020  1.449
 VKA  N49  C52  single    1.455  0.020  1.455
 VKA  C63  C62  aromatic  1.387  0.020  1.387
 VKA  C59  C60  aromatic  1.396  0.020  1.396
 VKA  C66  N65  single    1.453  0.020  1.453
 VKA  C66  C67  single    1.517  0.020  1.517
 VKA  C62  N65  single    1.410  0.020  1.410
 VKA  C62  C61  aromatic  1.408  0.020  1.408
 VKA  C60  C61  aromatic  1.389  0.020  1.389
 VKA  N65  C70  single    1.460  0.020  1.460
 VKA  C61  N72  single    1.398  0.020  1.398
 VKA  C67  N68  single    1.449  0.020  1.449
 VKA  C70  C69  single    1.516  0.020  1.516
 VKA  N68  C69  single    1.448  0.020  1.448
 VKA  N68  C71  single    1.445  0.020  1.445
 VKA  O85  C73  double    1.214  0.020  1.214
 VKA  N72  C73  single    1.345  0.020  1.345
 VKA  C73  C74  single    1.506  0.020  1.506
 VKA  F84  C80  single    1.331  0.020  1.331
 VKA  F83  C80  single    1.335  0.020  1.335
 VKA  C74  C75  single    1.466  0.020  1.466
 VKA  C74  C79  double    1.334  0.020  1.334
 VKA  C80  C79  single    1.503  0.020  1.503
 VKA  C80  F82  single    1.337  0.020  1.337
 VKA  C75  N76  double    1.276  0.020  1.276
 VKA  C79  C78  single    1.490  0.020  1.490
 VKA  N76  C77  single    1.399  0.020  1.399
 VKA  C78  C77  single    1.509  0.020  1.509
 VKA  C77  O86  double    1.205  0.020  1.205
 VKA  C4   H1   single    0.930  0.020  1.080
 VKA  C7   H2   single    0.930  0.020  1.080
 VKA  C9   H3   single    0.930  0.020  1.080
 VKA  C10  H4   single    0.930  0.020  1.080
 VKA  C12  H5   single    0.970  0.020  1.090
 VKA  C12  H6   single    0.970  0.020  1.090
 VKA  C16  H7   single    0.970  0.020  1.090
 VKA  C    H8   single    0.930  0.020  1.080
 VKA  N13  H9   single    0.860  0.020  1.020
 VKA  C18  H10  single    0.970  0.020  1.090
 VKA  C18  H11  single    0.970  0.020  1.090
 VKA  C19  H12  single    0.970  0.020  1.090
 VKA  C20  H13  single    0.970  0.020  1.090
 VKA  C20  H14  single    0.970  0.020  1.090
 VKA  O22  H15  single    0.850  0.020  0.980
 VKA  C24  H16  single    0.970  0.020  1.090
 VKA  N26  H17  single    0.860  0.020  1.020
 VKA  C27  H18  single    0.970  0.020  1.090
 VKA  C27  H19  single    0.970  0.020  1.090
 VKA  C27  H20  single    0.970  0.020  1.090
 VKA  C28  H21  single    0.970  0.020  1.090
 VKA  C28  H22  single    0.970  0.020  1.090
 VKA  C28  H23  single    0.970  0.020  1.090
 VKA  C29  H24  single    0.970  0.020  1.090
 VKA  C29  H25  single    0.970  0.020  1.090
 VKA  C29  H26  single    0.970  0.020  1.090
 VKA  C31  H27  single    0.970  0.020  1.090
 VKA  C31  H28  single    0.970  0.020  1.090
 VKA  C32  H29  single    0.970  0.020  1.090
 VKA  C32  H30  single    0.970  0.020  1.090
 VKA  C33  H31  single    0.970  0.020  1.090
 VKA  C33  H32  single    0.970  0.020  1.090
 VKA  C34  H33  single    0.970  0.020  1.090
 VKA  C34  H34  single    0.970  0.020  1.090
 VKA  C35  H35  single    0.970  0.020  1.090
 VKA  C35  H36  single    0.970  0.020  1.090
 VKA  C36  H37  single    0.970  0.020  1.090
 VKA  C36  H38  single    0.970  0.020  1.090
 VKA  C37  H39  single    0.970  0.020  1.090
 VKA  C37  H40  single    0.970  0.020  1.090
 VKA  C38  H41  single    0.970  0.020  1.090
 VKA  C38  H42  single    0.970  0.020  1.090
 VKA  C39  H43  single    0.970  0.020  1.090
 VKA  C39  H44  single    0.970  0.020  1.090
 VKA  N41  H45  single    0.860  0.020  1.020
 VKA  C43  H46  single    0.970  0.020  1.090
 VKA  C43  H47  single    0.970  0.020  1.090
 VKA  C44  H48  single    0.970  0.020  1.090
 VKA  C44  H49  single    0.970  0.020  1.090
 VKA  C47  H51  single    0.970  0.020  1.090
 VKA  C47  H52  single    0.970  0.020  1.090
 VKA  C48  H53  single    0.970  0.020  1.090
 VKA  C48  H54  single    0.970  0.020  1.090
 VKA  C50  H56  single    0.970  0.020  1.090
 VKA  C50  H57  single    0.970  0.020  1.090
 VKA  C51  H58  single    0.970  0.020  1.090
 VKA  C51  H59  single    0.970  0.020  1.090
 VKA  C52  H60  single    0.970  0.020  1.090
 VKA  C52  H61  single    0.970  0.020  1.090
 VKA  C54  H62  single    0.930  0.020  1.080
 VKA  C56  H63  single    0.930  0.020  1.080
 VKA  C57  H64  single    0.930  0.020  1.080
 VKA  C58  H65  single    0.930  0.020  1.080
 VKA  C60  H66  single    0.930  0.020  1.080
 VKA  C63  H67  single    0.930  0.020  1.080
 VKA  C64  H68  single    0.930  0.020  1.080
 VKA  C66  H69  single    0.970  0.020  1.090
 VKA  C66  H70  single    0.970  0.020  1.090
 VKA  C67  H71  single    0.970  0.020  1.090
 VKA  C67  H72  single    0.970  0.020  1.090
 VKA  C69  H74  single    0.970  0.020  1.090
 VKA  C69  H75  single    0.970  0.020  1.090
 VKA  C70  H76  single    0.970  0.020  1.090
 VKA  C70  H77  single    0.970  0.020  1.090
 VKA  C71  H78  single    0.970  0.020  1.090
 VKA  C71  H79  single    0.970  0.020  1.090
 VKA  C71  H80  single    0.970  0.020  1.090
 VKA  N72  H81  single    0.860  0.020  1.020
 VKA  C75  H82  single    0.930  0.020  1.080
 VKA  C78  H83  single    0.970  0.020  1.090
 VKA  C78  H84  single    0.970  0.020  1.090
 VKA  C87  H85  single    0.970  0.020  1.090
 VKA  C87  H86  single    0.970  0.020  1.090
 VKA  C87  H87  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
 VKA  S3   C1   C6   121.09  3.000
 VKA  S3   C1   C2   109.27  3.000
 VKA  C6   C1   C2   129.64  3.000
 VKA  C87  C2   N5   118.93  3.000
 VKA  C87  C2   C1   126.32  3.000
 VKA  N5   C2   C1   114.74  3.000
 VKA  H1   C4   N5   124.07  3.000
 VKA  H1   C4   S3   121.12  3.000
 VKA  N5   C4   S3   114.81  3.000
 VKA  C    C6   C7   118.21  3.000
 VKA  C    C6   C1   120.80  3.000
 VKA  C7   C6   C1   120.99  3.000
 VKA  H2   C7   C10  119.16  3.000
 VKA  H2   C7   C6   119.92  3.000
 VKA  C10  C7   C6   120.91  3.000
 VKA  H3   C9   C    119.23  3.000
 VKA  H3   C9   C11  119.69  3.000
 VKA  C    C9   C11  121.07  3.000
 VKA  H4   C10  C11  120.15  3.000
 VKA  H4   C10  C7   119.05  3.000
 VKA  C11  C10  C7   120.79  3.000
 VKA  C12  C11  C10  121.73  3.000
 VKA  C12  C11  C9   119.85  3.000
 VKA  C10  C11  C9   118.37  3.000
 VKA  H6   C12  H5   106.39  3.000
 VKA  H6   C12  N13  107.09  3.000
 VKA  H5   C12  N13  109.95  3.000
 VKA  H6   C12  C11  109.15  3.000
 VKA  H5   C12  C11  109.69  3.000
 VKA  N13  C12  C11  114.24  3.000
 VKA  O15  C14  N13  123.15  3.000
 VKA  O15  C14  C16  122.18  3.000
 VKA  N13  C14  C16  114.58  3.000
 VKA  H7   C16  C20  110.40  3.000
 VKA  H7   C16  N17  110.14  3.000
 VKA  C20  C16  N17  103.23  3.000
 VKA  H7   C16  C14  110.04  3.000
 VKA  C20  C16  C14  111.18  3.000
 VKA  N17  C16  C14  111.68  3.000
 VKA  H8   C    C9   119.44  3.000
 VKA  H8   C    C6   119.91  3.000
 VKA  C9   C    C6   120.63  3.000
 VKA  C4   S3   C1    89.47  3.000
 VKA  C4   N5   C2   111.71  3.000
 VKA  H9   N13  C14  119.34  3.000
 VKA  H9   N13  C12  118.20  3.000
 VKA  C14  N13  C12  122.43  3.000
 VKA  C21  N17  C18  128.51  3.000
 VKA  C21  N17  C16  118.62  3.000
 VKA  C18  N17  C16  112.17  3.000
 VKA  H11  C18  H10  108.38  3.000
 VKA  H11  C18  C19  111.69  3.000
 VKA  H10  C18  C19  110.16  3.000
 VKA  H11  C18  N17  111.95  3.000
 VKA  H10  C18  N17  111.47  3.000
 VKA  C19  C18  N17  103.16  3.000
 VKA  H12  C19  O22  111.67  3.000
 VKA  H12  C19  C20  111.86  3.000
 VKA  O22  C19  C20  112.10  3.000
 VKA  H12  C19  C18  111.15  3.000
 VKA  C20  C19  C18  101.94  3.000
 VKA  O22  C19  C18  107.65  3.000
 VKA  H14  C20  H13  107.78  3.000
 VKA  H14  C20  C19  109.30  3.000
 VKA  H13  C20  C19  113.59  3.000
 VKA  H14  C20  C16  110.62  3.000
 VKA  H13  C20  C16  112.42  3.000
 VKA  C19  C20  C16  103.09  3.000
 VKA  C24  C21  O23  120.47  3.000
 VKA  O23  C21  N17  120.65  3.000
 VKA  C24  C21  N17  118.87  3.000
 VKA  H15  O22  C19  108.36  3.000
 VKA  H16  C24  N26  107.53  3.000
 VKA  H16  C24  C25  105.95  3.000
 VKA  N26  C24  C25  111.58  3.000
 VKA  H16  C24  C21  110.24  3.000
 VKA  C25  C24  C21  112.90  3.000
 VKA  N26  C24  C21  108.50  3.000
 VKA  C29  C25  C28  107.72  3.000
 VKA  C28  C25  C27  108.55  3.000
 VKA  C29  C25  C27  109.93  3.000
 VKA  C27  C25  C24  113.03  3.000
 VKA  C28  C25  C24  109.22  3.000
 VKA  C29  C25  C24  108.26  3.000
 VKA  H17  N26  C30  119.19  3.000
 VKA  H17  N26  C24  119.45  3.000
 VKA  C30  N26  C24  121.16  3.000
 VKA  H20  C27  H19  107.80  3.000
 VKA  H20  C27  H18  107.37  3.000
 VKA  H19  C27  H18  106.85  3.000
 VKA  H20  C27  C25  112.14  3.000
 VKA  H19  C27  C25  113.29  3.000
 VKA  H18  C27  C25  109.10  3.000
 VKA  H23  C28  H22  108.41  3.000
 VKA  H23  C28  H21  107.37  3.000
 VKA  H22  C28  H21  107.46  3.000
 VKA  H23  C28  C25  111.33  3.000
 VKA  H22  C28  C25  112.53  3.000
 VKA  H21  C28  C25  109.53  3.000
 VKA  H26  C29  H25  107.60  3.000
 VKA  H26  C29  H24  107.30  3.000
 VKA  H25  C29  H24  107.48  3.000
 VKA  H26  C29  C25  113.43  3.000
 VKA  H25  C29  C25  110.85  3.000
 VKA  H24  C29  C25  109.94  3.000
 VKA  O32  C30  C31  122.59  3.000
 VKA  C31  C30  N26  115.90  3.000
 VKA  O32  C30  N26  121.50  3.000
 VKA  H28  C31  H27  106.98  3.000
 VKA  H28  C31  C32  109.68  3.000
 VKA  H27  C31  C32  110.15  3.000
 VKA  H28  C31  C30  108.78  3.000
 VKA  H27  C31  C30  107.28  3.000
 VKA  C32  C31  C30  113.73  3.000
 VKA  H30  C32  H29  105.60  3.000
 VKA  H30  C32  C33  109.01  3.000
 VKA  H29  C32  C33  110.19  3.000
 VKA  H30  C32  C31  110.12  3.000
 VKA  H29  C32  C31  108.40  3.000
 VKA  C33  C32  C31  113.24  3.000
 VKA  H32  C33  H31  106.03  3.000
 VKA  H32  C33  C34  109.80  3.000
 VKA  H31  C33  C34  109.25  3.000
 VKA  H32  C33  C32  109.91  3.000
 VKA  H31  C33  C32  108.52  3.000
 VKA  C34  C33  C32  113.07  3.000
 VKA  H34  C34  H33  106.01  3.000
 VKA  H34  C34  C35  110.03  3.000
 VKA  H33  C34  C35  108.26  3.000
 VKA  H34  C34  C33  109.51  3.000
 VKA  H33  C34  C33  108.92  3.000
 VKA  C35  C34  C33  113.80  3.000
 VKA  H36  C35  H35  106.16  3.000
 VKA  H36  C35  C36  109.12  3.000
 VKA  H35  C35  C36  110.07  3.000
 VKA  H36  C35  C34  109.04  3.000
 VKA  H35  C35  C34  110.06  3.000
 VKA  C36  C35  C34  112.19  3.000
 VKA  H38  C36  H37  105.58  3.000
 VKA  H38  C36  C37  107.88  3.000
 VKA  H37  C36  C37  110.17  3.000
 VKA  H38  C36  C35  110.00  3.000
 VKA  H37  C36  C35  107.86  3.000
 VKA  C37  C36  C35  114.96  3.000
 VKA  H40  C37  H39  106.16  3.000
 VKA  H40  C37  C38  109.89  3.000
 VKA  H39  C37  C38  108.93  3.000
 VKA  H40  C37  C36  110.13  3.000
 VKA  H39  C37  C36  109.01  3.000
 VKA  C38  C37  C36  112.52  3.000
 VKA  H42  C38  H41  106.31  3.000
 VKA  H42  C38  C39  109.34  3.000
 VKA  H41  C38  C39  109.94  3.000
 VKA  H42  C38  C37  109.89  3.000
 VKA  H41  C38  C37  108.74  3.000
 VKA  C39  C38  C37  112.43  3.000
 VKA  H44  C39  H43  105.72  3.000
 VKA  H44  C39  C40  109.32  3.000
 VKA  H43  C39  C40  107.65  3.000
 VKA  H44  C39  C38  110.61  3.000
 VKA  H43  C39  C38  109.17  3.000
 VKA  C40  C39  C38  114.00  3.000
 VKA  O42  C40  N41  123.51  3.000
 VKA  N41  C40  C39  113.80  3.000
 VKA  O42  C40  C39  122.67  3.000
 VKA  H45  N41  C43  113.87  3.000
 VKA  H45  N41  C40  119.55  3.000
 VKA  C43  N41  C40  126.50  3.000
 VKA  H47  C43  H46  106.88  3.000
 VKA  H47  C43  C44  109.55  3.000
 VKA  H46  C43  C44  110.97  3.000
 VKA  H47  C43  N41  110.26  3.000
 VKA  H46  C43  N41  110.76  3.000
 VKA  C44  C43  N41  108.41  3.000
 VKA  H49  C44  H48  106.93  3.000
 VKA  H49  C44  N45  108.10  3.000
 VKA  H48  C44  N45  112.81  3.000
 VKA  H49  C44  C43  108.29  3.000
 VKA  H48  C44  C43  109.58  3.000
 VKA  N45  C44  C43  110.94  3.000
 VKA  C51  N45  C47  110.28  3.000
 VKA  C47  N45  C44  114.43  3.000
 VKA  C51  N45  C44  113.68  3.000
 VKA  H52  C47  H51  107.44  3.000
 VKA  H52  C47  C48  109.07  3.000
 VKA  H51  C47  C48  109.33  3.000
 VKA  H52  C47  N45  109.17  3.000
 VKA  H51  C47  N45  112.03  3.000
 VKA  C48  C47  N45  109.73  3.000
 VKA  H54  C48  H53  107.28  3.000
 VKA  H54  C48  N49  112.55  3.000
 VKA  H53  C48  N49  109.12  3.000
 VKA  H54  C48  C47  108.50  3.000
 VKA  H53  C48  C47  109.34  3.000
 VKA  N49  C48  C47  109.97  3.000
 VKA  C52  N49  C50  113.76  3.000
 VKA  C52  N49  C48  114.22  3.000
 VKA  C50  N49  C48  110.94  3.000
 VKA  H57  C50  H56  107.05  3.000
 VKA  H57  C50  C51  109.31  3.000
 VKA  H56  C50  C51  108.14  3.000
 VKA  H57  C50  N49  109.14  3.000
 VKA  H56  C50  N49  112.18  3.000
 VKA  C51  C50  N49  110.92  3.000
 VKA  H59  C51  H58  107.22  3.000
 VKA  H59  C51  C50  109.88  3.000
 VKA  H58  C51  C50  108.31  3.000
 VKA  H59  C51  N45  111.34  3.000
 VKA  H58  C51  N45  109.99  3.000
 VKA  C50  C51  N45  110.02  3.000
 VKA  H61  C52  H60  106.93  3.000
 VKA  H61  C52  C53  108.95  3.000
 VKA  H60  C52  C53  109.77  3.000
 VKA  H61  C52  N49  107.65  3.000
 VKA  H60  C52  N49  107.59  3.000
 VKA  C53  C52  N49  115.59  3.000
 VKA  C58  C53  C54  118.60  3.000
 VKA  C54  C53  C52  121.25  3.000
 VKA  C58  C53  C52  120.10  3.000
 VKA  H62  C54  C55  119.43  3.000
 VKA  H62  C54  C53  118.90  3.000
 VKA  C55  C54  C53  121.68  3.000
 VKA  C59  C55  C56  120.13  3.000
 VKA  C59  C55  C54  121.42  3.000
 VKA  C56  C55  C54  118.45  3.000
 VKA  H63  C56  C57  119.32  3.000
 VKA  H63  C56  C55  120.17  3.000
 VKA  C57  C56  C55  120.48  3.000
 VKA  H64  C57  C58  119.98  3.000
 VKA  H64  C57  C56  119.79  3.000
 VKA  C58  C57  C56  120.22  3.000
 VKA  H65  C58  C57  119.72  3.000
 VKA  H65  C58  C53  119.72  3.000
 VKA  C57  C58  C53  120.56  3.000
 VKA  C64  C59  C60  118.88  3.000
 VKA  C60  C59  C55  120.46  3.000
 VKA  C64  C59  C55  120.64  3.000
 VKA  H66  C60  C61  119.94  3.000
 VKA  H66  C60  C59  119.44  3.000
 VKA  C61  C60  C59  120.54  3.000
 VKA  N72  C61  C62  115.24  3.000
 VKA  N72  C61  C60  124.33  3.000
 VKA  C62  C61  C60  120.36  3.000
 VKA  N65  C62  C63  123.83  3.000
 VKA  N65  C62  C61  117.57  3.000
 VKA  C63  C62  C61  118.58  3.000
 VKA  H67  C63  C64  119.29  3.000
 VKA  H67  C63  C62  119.72  3.000
 VKA  C64  C63  C62  120.99  3.000
 VKA  H68  C64  C63  119.12  3.000
 VKA  H68  C64  C59  120.22  3.000
 VKA  C63  C64  C59  120.65  3.000
 VKA  C70  N65  C66  110.96  3.000
 VKA  C70  N65  C62  115.04  3.000
 VKA  C66  N65  C62  116.72  3.000
 VKA  H70  C66  H69  107.79  3.000
 VKA  H70  C66  C67  109.61  3.000
 VKA  H69  C66  C67  109.06  3.000
 VKA  H70  C66  N65  109.14  3.000
 VKA  H69  C66  N65  112.13  3.000
 VKA  C67  C66  N65  109.08  3.000
 VKA  H72  C67  H71  107.29  3.000
 VKA  H72  C67  N68  111.76  3.000
 VKA  H71  C67  N68  109.06  3.000
 VKA  H72  C67  C66  108.93  3.000
 VKA  H71  C67  C66  108.95  3.000
 VKA  N68  C67  C66  110.74  3.000
 VKA  C71  N68  C69  111.68  3.000
 VKA  C71  N68  C67  111.53  3.000
 VKA  C69  N68  C67  110.75  3.000
 VKA  H75  C69  H74  107.19  3.000
 VKA  H75  C69  C70  109.20  3.000
 VKA  H74  C69  C70  108.84  3.000
 VKA  H75  C69  N68  109.09  3.000
 VKA  H74  C69  N68  111.66  3.000
 VKA  C70  C69  N68  110.78  3.000
 VKA  H77  C70  H76  107.46  3.000
 VKA  H77  C70  C69  110.03  3.000
 VKA  H76  C70  C69  109.36  3.000
 VKA  H77  C70  N65  110.90  3.000
 VKA  H76  C70  N65  109.69  3.000
 VKA  C69  C70  N65  109.37  3.000
 VKA  H80  C71  H79  107.76  3.000
 VKA  H80  C71  H78  107.77  3.000
 VKA  H79  C71  H78  107.85  3.000
 VKA  H80  C71  N68  113.19  3.000
 VKA  H79  C71  N68  110.02  3.000
 VKA  H78  C71  N68  110.07  3.000
 VKA  H81  N72  C73  118.14  3.000
 VKA  H81  N72  C61  112.23  3.000
 VKA  C73  N72  C61  129.44  3.000
 VKA  O85  C73  C74  120.59  3.000
 VKA  C74  C73  N72  112.67  3.000
 VKA  O85  C73  N72  126.60  3.000
 VKA  C79  C74  C75  118.01  3.000
 VKA  C79  C74  C73  127.00  3.000
 VKA  C75  C74  C73  114.97  3.000
 VKA  H82  C75  N76  116.70  3.000
 VKA  H82  C75  C74  116.62  3.000
 VKA  N76  C75  C74  126.68  3.000
 VKA  C77  N76  C75  118.73  3.000
 VKA  O86  C77  C78  120.98  3.000
 VKA  O86  C77  N76  119.29  3.000
 VKA  C78  C77  N76  119.72  3.000
 VKA  H84  C78  H83  105.17  3.000
 VKA  H84  C78  C79  108.81  3.000
 VKA  H83  C78  C79  111.39  3.000
 VKA  H84  C78  C77  107.20  3.000
 VKA  H83  C78  C77  108.32  3.000
 VKA  C79  C78  C77  115.39  3.000
 VKA  C80  C79  C78  115.77  3.000
 VKA  C78  C79  C74  120.28  3.000
 VKA  C80  C79  C74  123.92  3.000
 VKA  F84  C80  F83  107.44  3.000
 VKA  F83  C80  F82  107.20  3.000
 VKA  F84  C80  F82  107.49  3.000
 VKA  F82  C80  C79  110.73  3.000
 VKA  F83  C80  C79  110.69  3.000
 VKA  F84  C80  C79  113.04  3.000
 VKA  H87  C87  H86  107.58  3.000
 VKA  H87  C87  H85  108.31  3.000
 VKA  H86  C87  H85  107.34  3.000
 VKA  H87  C87  C2   111.87  3.000
 VKA  H86  C87  C2   111.38  3.000
 VKA  H85  C87  C2   110.19  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
 VKA  CONST_01   C10  C7   C6   C1    180.00   0.0  0
 VKA  CONST_02   C9   C    C6   C1    180.00   0.0  0
 VKA  CONST_03   N5   C4   S3   C1      0.00   0.0  0
 VKA  CONST_04   C4   N5   C2   C1      0.00   0.0  0
 VKA  CONST_07   C4   S3   C1   C2      0.00   0.0  0
 VKA  CONST_08   S3   C4   N5   C2      0.00   0.0  0
 VKA  CONST_09   C6   C1   S3   C4    180.00   0.0  0
 VKA  CONST_10   C11  C10  C7   C6      0.00   0.0  0
 VKA  CONST_11   N5   C2   C1   C6    180.00   0.0  0
 VKA  CONST_12   C11  C9   C    C6      0.00   0.0  0
 VKA  CONST_13   C9   C11  C10  C7      0.00   0.0  0
 VKA  CONST_15   C9   C    C6   C7      0.00   0.0  0
 VKA  CONST_16   C    C6   C7   C10     0.00   0.0  0
 VKA  CONST_17   C    C9   C11  C10     0.00   0.0  0
 VKA  CONST_19   N5   C2   C1   S3      0.00   0.0  0
 VKA  CONST_20   C56  C57  C58  C53     0.00   0.0  0
 VKA  CONST_21   C56  C55  C54  C53     0.00   0.0  0
 VKA  CONST_22   C59  C55  C54  C53   180.00   0.0  0
 VKA  CONST_23   C57  C56  C55  C54     0.00   0.0  0
 VKA  CONST_26   C57  C58  C53  C54     0.00   0.0  0
 VKA  CONST_27   C58  C57  C56  C55     0.00   0.0  0
 VKA  CONST_28   C63  C64  C59  C55   180.00   0.0  0
 VKA  CONST_29   C61  C60  C59  C55   180.00   0.0  0
 VKA  CONST_30   C58  C53  C54  C55     0.00   0.0  0
 VKA  CONST_33   C59  C55  C56  C57   180.00   0.0  0
 VKA  CONST_34   C62  C63  C64  C59     0.00   0.0  0
 VKA  CONST_35   C62  C61  C60  C59     0.00   0.0  0
 VKA  CONST_36   C63  C64  C59  C60     0.00   0.0  0
 VKA  CONST_37   C63  C62  C61  C60     0.00   0.0  0
 VKA  CONST_38   C64  C63  C62  C61     0.00   0.0  0
 VKA  CONST_39   C64  C59  C60  C61     0.00   0.0  0
 VKA  CONST_40   N65  C62  C61  C60   180.00   0.0  0
 VKA  CONST_41   N65  C62  C63  C64   180.00   0.0  0
 VKA  CONST_42   C87  C2   N5   C4    180.00   0.0  0
 VKA  CONST_43   C87  C2   C1   C6      0.00   0.0  0
 VKA  CONST_44   C12  C11  C10  C7    180.00   0.0  0
 VKA  CONST_45   C    C9   C11  C12   180.00   0.0  0
 VKA  CONST_46   C87  C2   C1   S3    180.00   0.0  0
 VKA  CONST_47   C57  C58  C53  C52   180.00   0.0  0
 VKA  CONST_48   C55  C54  C53  C52   180.00   0.0  0
 VKA  CONST_49   N72  C61  C60  C59   180.00   0.0  0
 VKA  CONST_50   N72  C61  C62  C63   180.00   0.0  0
 VKA  CONST_51   N72  C61  C62  N65     0.00   0.0  0
 VKA  CONST_52   H2   C7   C6   C1      0.00   0.0  0
 VKA  CONST_53   H8   C    C6   C1      0.00   0.0  0
 VKA  CONST_54   H1   C4   S3   C1    180.00   0.0  0
 VKA  CONST_55   H1   C4   N5   C2    180.00   0.0  0
 VKA  CONST_56   H4   C10  C7   C6    180.00   0.0  0
 VKA  CONST_57   H3   C9   C    C6    180.00   0.0  0
 VKA  CONST_58   H8   C    C6   C7    180.00   0.0  0
 VKA  CONST_59   H4   C10  C11  C9    180.00   0.0  0
 VKA  CONST_60   H3   C9   C11  C10   180.00   0.0  0
 VKA  CONST_61   H2   C7   C10  C11   180.00   0.0  0
 VKA  CONST_62   H8   C    C9   C11   180.00   0.0  0
 VKA  CONST_63   H2   C7   C6   C     180.00   0.0  0
 VKA  CONST_64   H64  C57  C58  C53   180.00   0.0  0
 VKA  CONST_65   H63  C56  C55  C54   180.00   0.0  0
 VKA  CONST_66   H65  C58  C53  C54   180.00   0.0  0
 VKA  CONST_67   H64  C57  C56  C55   180.00   0.0  0
 VKA  CONST_68   H68  C64  C59  C55     0.00   0.0  0
 VKA  CONST_69   H66  C60  C59  C55     0.00   0.0  0
 VKA  CONST_70   H65  C58  C57  C56   180.00   0.0  0
 VKA  CONST_71   H62  C54  C55  C56   180.00   0.0  0
 VKA  CONST_72   H63  C56  C57  C58   180.00   0.0  0
 VKA  CONST_73   H62  C54  C53  C58   180.00   0.0  0
 VKA  CONST_74   H67  C63  C64  C59   180.00   0.0  0
 VKA  CONST_75   H63  C56  C55  C59     0.00   0.0  0
 VKA  CONST_76   H62  C54  C55  C59     0.00   0.0  0
 VKA  CONST_77   H68  C64  C59  C60   180.00   0.0  0
 VKA  CONST_78   H67  C63  C62  C61   180.00   0.0  0
 VKA  CONST_79   H68  C64  C63  C62   180.00   0.0  0
 VKA  CONST_80   H66  C60  C61  C62   180.00   0.0  0
 VKA  CONST_81   H66  C60  C59  C64   180.00   0.0  0
 VKA  CONST_82   H67  C63  C62  N65     0.00   0.0  0
 VKA  CONST_83   C24  C21  N17  C16   180.00   0.0  0
 VKA  CONST_84   O23  C21  N17  C16     0.00   0.0  0
 VKA  CONST_85   C24  C21  N17  C18     0.00   0.0  0
 VKA  CONST_86   O23  C21  N17  C18   180.00   0.0  0
 VKA  CONST_87   C74  C73  N72  C61   180.00   0.0  0
 VKA  CONST_90   H81  N72  C61  C60   180.00   0.0  0
 VKA  CONST_91   H81  N72  C61  C62     0.00   0.0  0
 VKA  CONST_92   C16  C14  N13  C12   180.00   0.0  0
 VKA  CONST_93   O85  C73  N72  C61     0.00   0.0  0
 VKA  CONST_94   H9   N13  C14  C16     0.00   0.0  0
 VKA  CONST_95   H81  N72  C73  C74     0.00   0.0  0
 VKA  CONST_96   O15  C14  N13  C12     0.00   0.0  0
 VKA  CONST_97   O32  C30  N26  C24     0.00   0.0  0
 VKA  CONST_98   C31  C30  N26  C24   180.00   0.0  0
 VKA  CONST_99   C43  N41  C40  C39   180.00   0.0  0
 VKA  CONST_100  C43  N41  C40  O42     0.00   0.0  0
 VKA  CONST_101  H9   N13  C14  O15   180.00   0.0  0
 VKA  CONST_102  H17  N26  C30  C31     0.00   0.0  0
 VKA  CONST_103  H17  N26  C30  O32   180.00   0.0  0
 VKA  CONST_104  H45  N41  C40  C39     0.00   0.0  0
 VKA  CONST_105  H45  N41  C40  O42   180.00   0.0  0
 VKA  CONST_106  H81  N72  C73  O85   180.00   0.0  0
 VKA  Var_01     C19  C18  N17  C16    17.27  30.0  1
 VKA  Var_02     N49  C50  C51  N45   -56.55  30.0  1
 VKA  Var_03     N49  C48  C47  N45    58.81  30.0  1
 VKA  Var_04     C50  C51  N45  C47    58.40  30.0  1
 VKA  Var_05     C50  N49  C48  C47   -57.30  30.0  1
 VKA  Var_06     C51  N45  C47  C48   -59.70  30.0  1
 VKA  Var_07     C51  C50  N49  C48    56.40  30.0  1
 VKA  Var_08     C66  N65  C62  C61  -141.21  30.0  2
 VKA  Var_09     C70  N65  C62  C61    86.17  30.0  2
 VKA  Var_10     C67  C66  N65  C62   166.52  30.0  1
 VKA  Var_11     C69  C70  N65  C62  -166.00  30.0  1
 VKA  Var_12     C66  N65  C62  C63    37.13  30.0  2
 VKA  Var_13     C70  N65  C62  C63   -95.50  30.0  2
 VKA  Var_14     N68  C67  C66  N65    58.06  30.0  1
 VKA  Var_15     N68  C69  C70  N65   -57.17  30.0  1
 VKA  Var_16     C69  C70  N65  C66    58.74  30.0  1
 VKA  Var_17     C69  N68  C67  C66   -57.60  30.0  1
 VKA  Var_18     C70  N65  C66  C67   -59.03  30.0  1
 VKA  Var_19     C70  C69  N68  C67    57.15  30.0  1
 VKA  Var_20     C77  N76  C75  C74    -0.95  30.0  1
 VKA  Var_21     C77  C78  C79  C74     8.83  30.0  1
 VKA  Var_22     C78  C79  C74  C75    -1.08  30.0  1
 VKA  Var_23     C78  C77  N76  C75     9.50  30.0  1
 VKA  Var_24     C79  C74  C75  N76    -3.53  30.0  1
 VKA  Var_25     C79  C78  C77  N76   -13.20  30.0  1
 VKA  Var_26     C21  N17  C18  C19  -152.82  30.0  1
 VKA  Var_27     C50  C51  N45  C44  -171.54  30.0  1
 VKA  Var_28     C48  C47  N45  C44   170.65  30.0  1
 VKA  Var_29     C52  N49  C48  C47   172.51  30.0  1
 VKA  Var_30     C53  C52  N49  C48    69.16  30.0  3
 VKA  Var_31     C58  C53  C52  N49    86.41  30.0  1
 VKA  Var_32     C54  C53  C52  N49   -91.07  30.0  1
 VKA  Var_33     C53  C52  N49  C50   -59.61  30.0  3
 VKA  Var_34     C52  N49  C50  C51  -173.18  30.0  1
 VKA  Var_35     C71  N68  C67  C66   177.37  30.0  1
 VKA  Var_36     C71  N68  C69  C70  -177.90  30.0  1
 VKA  Var_37     N76  C75  C74  C73   174.85  30.0  1
 VKA  Var_38     C78  C79  C74  C73  -179.24  30.0  1
 VKA  Var_39     C80  C79  C74  C75  -179.31  30.0  1
 VKA  Var_40     O86  C77  N76  C75  -172.02  30.0  1
 VKA  Var_41     C80  C79  C78  C77  -172.80  30.0  1
 VKA  Var_42     O86  C77  C78  C79   168.35  30.0  1
 VKA  Var_43     H10  C18  N17  C16  -100.91  30.0  1
 VKA  Var_44     H11  C18  N17  C16   137.50  30.0  1
 VKA  Var_45     H56  C50  C51  N45    66.85  30.0  1
 VKA  Var_46     H57  C50  C51  N45  -176.94  30.0  1
 VKA  Var_47     H53  C48  C47  N45   178.61  30.0  1
 VKA  Var_48     H54  C48  C47  N45   -64.69  30.0  1
 VKA  Var_49     H58  C51  N45  C47   177.63  30.0  1
 VKA  Var_50     H59  C51  N45  C47   -63.67  30.0  1
 VKA  Var_51     H56  C50  N49  C48   -64.65  30.0  1
 VKA  Var_52     H57  C50  N49  C48   176.88  30.0  1
 VKA  Var_53     H58  C51  C50  N49  -176.80  30.0  1
 VKA  Var_54     H59  C51  C50  N49    66.38  30.0  1
 VKA  Var_55     H51  C47  C48  N49   -64.43  30.0  1
 VKA  Var_56     H52  C47  C48  N49   178.36  30.0  1
 VKA  Var_57     H53  C48  N49  C50  -177.23  30.0  1
 VKA  Var_58     H54  C48  N49  C50    63.80  30.0  1
 VKA  Var_59     H51  C47  N45  C51    61.94  30.0  1
 VKA  Var_60     H52  C47  N45  C51  -179.18  30.0  1
 VKA  Var_61     H69  C66  N65  C62   -72.57  30.0  1
 VKA  Var_62     H70  C66  N65  C62    46.79  30.0  1
 VKA  Var_63     H76  C70  N65  C62   -46.06  30.0  1
 VKA  Var_64     H77  C70  N65  C62    72.48  30.0  1
 VKA  Var_65     H71  C67  C66  N65   178.02  30.0  1
 VKA  Var_66     H72  C67  C66  N65   -65.24  30.0  1
 VKA  Var_67     H74  C69  C70  N65    65.96  30.0  1
 VKA  Var_68     H75  C69  C70  N65  -177.33  30.0  1
 VKA  Var_69     H76  C70  N65  C66   178.68  30.0  1
 VKA  Var_70     H77  C70  N65  C66   -62.78  30.0  1
 VKA  Var_71     H74  C69  N68  C67   -64.33  30.0  1
 VKA  Var_72     H75  C69  N68  C67   177.38  30.0  1
 VKA  Var_73     H69  C66  C67  N68   -64.70  30.0  1
 VKA  Var_74     H70  C66  C67  N68   177.51  30.0  1
 VKA  Var_75     H76  C70  C69  N68  -177.31  30.0  1
 VKA  Var_76     H77  C70  C69  N68    64.87  30.0  1
 VKA  Var_77     H71  C67  N68  C69  -177.49  30.0  1
 VKA  Var_78     H72  C67  N68  C69    64.05  30.0  1
 VKA  Var_79     H69  C66  N65  C70    61.87  30.0  1
 VKA  Var_80     H70  C66  N65  C70  -178.77  30.0  1
 VKA  Var_81     H83  C78  C79  C74   132.85  30.0  1
 VKA  Var_82     H84  C78  C79  C74  -111.66  30.0  1
 VKA  Var_83     H83  C78  C77  N76  -138.81  30.0  1
 VKA  Var_84     H84  C78  C77  N76   108.17  30.0  1
 VKA  Var_85     H82  C75  N76  C77   179.39  30.0  1
 VKA  Var_86     H82  C75  C74  C79   176.13  30.0  1
 VKA  Var_87     N13  C12  C11  C9    152.27  30.0  3
 VKA  Var_88     N13  C12  C11  C10   -30.18  30.0  3
 VKA  Var_89     C51  N45  C44  C43    79.79  30.0  3
 VKA  Var_90     C47  N45  C44  C43  -152.27  30.0  3
 VKA  Var_91     C75  C74  C73  N72    91.26  30.0  2
 VKA  Var_92     C79  C74  C73  N72   -90.52  30.0  2
 VKA  Var_93     C80  C79  C74  C73     2.53  30.0  1
 VKA  Var_94     F84  C80  C79  C74    -3.26  30.0  2
 VKA  Var_95     F83  C80  C79  C74  -123.85  30.0  2
 VKA  Var_96     F82  C80  C79  C74   117.41  30.0  2
 VKA  Var_97     O85  C73  C74  C75   -84.79  30.0  2
 VKA  Var_98     F84  C80  C79  C78   178.43  30.0  2
 VKA  Var_99     F83  C80  C79  C78    57.84  30.0  2
 VKA  Var_100    F82  C80  C79  C78   -60.90  30.0  2
 VKA  Var_101    O85  C73  C74  C79    93.42  30.0  2
 VKA  Var_102    H85  C87  C2   C1    140.06  30.0  2
 VKA  Var_103    H86  C87  C2   C1   -100.93  30.0  2
 VKA  Var_104    H87  C87  C2   C1     19.51  30.0  2
 VKA  Var_105    H5   C12  C11  C9     28.31  30.0  3
 VKA  Var_106    H6   C12  C11  C9    -87.90  30.0  3
 VKA  Var_107    H5   C12  C11  C10  -154.13  30.0  3
 VKA  Var_108    H6   C12  C11  C10    89.66  30.0  3
 VKA  Var_109    H85  C87  C2   N5    -38.48  30.0  2
 VKA  Var_110    H86  C87  C2   N5     80.52  30.0  2
 VKA  Var_111    H87  C87  C2   N5   -159.03  30.0  2
 VKA  Var_112    H10  C18  N17  C21    89.00  30.0  1
 VKA  Var_113    H11  C18  N17  C21   -32.59  30.0  1
 VKA  Var_114    H58  C51  N45  C44   -52.31  30.0  1
 VKA  Var_115    H59  C51  N45  C44    66.39  30.0  1
 VKA  Var_116    H51  C47  N45  C44   -67.72  30.0  1
 VKA  Var_117    H52  C47  N45  C44    51.16  30.0  1
 VKA  Var_118    H48  C44  N45  C47    84.35  30.0  1
 VKA  Var_119    H49  C44  N45  C47   -33.67  30.0  1
 VKA  Var_120    H60  C52  N49  C48   -53.89  30.0  3
 VKA  Var_121    H61  C52  N49  C48  -168.82  30.0  3
 VKA  Var_122    H60  C52  N49  C50   177.34  30.0  3
 VKA  Var_123    H61  C52  N49  C50    62.41  30.0  3
 VKA  Var_124    H48  C44  N45  C51   -43.60  30.0  1
 VKA  Var_125    H49  C44  N45  C51  -161.62  30.0  1
 VKA  Var_126    H56  C50  N49  C52    65.78  30.0  1
 VKA  Var_127    H57  C50  N49  C52   -52.70  30.0  1
 VKA  Var_128    H53  C48  N49  C52    52.58  30.0  1
 VKA  Var_129    H54  C48  N49  C52   -66.39  30.0  1
 VKA  Var_130    H60  C52  C53  C54    30.82  30.0  2
 VKA  Var_131    H61  C52  C53  C54   147.60  30.0  2
 VKA  Var_132    H60  C52  C53  C58  -151.70  30.0  2
 VKA  Var_133    H61  C52  C53  C58   -34.92  30.0  2
 VKA  Var_134    H78  C71  N68  C67  -177.46  30.0  3
 VKA  Var_135    H79  C71  N68  C67   -58.73  30.0  3
 VKA  Var_136    H80  C71  N68  C67    61.88  30.0  3
 VKA  Var_137    H78  C71  N68  C69    58.03  30.0  3
 VKA  Var_138    H79  C71  N68  C69   176.76  30.0  3
 VKA  Var_139    H80  C71  N68  C69   -62.63  30.0  3
 VKA  Var_140    H71  C67  N68  C71    57.48  30.0  1
 VKA  Var_141    H72  C67  N68  C71   -60.98  30.0  1
 VKA  Var_142    H74  C69  N68  C71    60.61  30.0  1
 VKA  Var_143    H75  C69  N68  C71   -57.68  30.0  1
 VKA  Var_144    H82  C75  C74  C73    -5.49  30.0  1
 VKA  Var_145    H83  C78  C79  C80   -48.78  30.0  1
 VKA  Var_146    H84  C78  C79  C80    66.71  30.0  1
 VKA  Var_147    H83  C78  C77  O86    42.73  30.0  1
 VKA  Var_148    H84  C78  C77  O86   -70.29  30.0  1
 VKA  Var_149    C14  N13  C12  C11   -74.97  30.0  2
 VKA  Var_150    N45  C44  C43  N41    48.45  30.0  3
 VKA  Var_151    H9   N13  C12  C11   103.26  30.0  2
 VKA  Var_152    H46  C43  C44  N45   -73.40  30.0  2
 VKA  Var_153    H47  C43  C44  N45   168.81  30.0  2
 VKA  Var_154    C32  C31  C30  N26    53.07  30.0  1
 VKA  Var_155    C33  C32  C31  C30    53.45  30.0  3
 VKA  Var_156    C34  C33  C32  C31  -176.69  30.0  3
 VKA  Var_157    O32  C30  C31  C32  -126.21  30.0  3
 VKA  Var_158    C35  C34  C33  C32   164.54  30.0  3
 VKA  Var_159    C36  C35  C34  C33   -67.12  30.0  2
 VKA  Var_160    C37  C36  C35  C34  -176.04  30.0  3
 VKA  Var_161    C38  C37  C36  C35  -178.12  30.0  2
 VKA  Var_162    C39  C38  C37  C36   -70.33  30.0  3
 VKA  Var_163    C40  C39  C38  C37   170.65  30.0  3
 VKA  Var_164    O42  C40  C39  C38    35.59  30.0  3
 VKA  Var_165    N41  C40  C39  C38  -145.55  30.0  3
 VKA  Var_166    C44  C43  N41  C40   143.95  30.0  3
 VKA  Var_167    H5   C12  N13  C14    48.85  30.0  3
 VKA  Var_168    H6   C12  N13  C14   164.04  30.0  3
 VKA  Var_169    H24  C29  C25  C24  -175.86  30.0  3
 VKA  Var_170    H25  C29  C25  C24   -57.16  30.0  3
 VKA  Var_171    H26  C29  C25  C24    64.01  30.0  3
 VKA  Var_172    H21  C28  C25  C24   176.16  30.0  3
 VKA  Var_173    H22  C28  C25  C24   -64.38  30.0  3
 VKA  Var_174    H23  C28  C25  C24    57.56  30.0  3
 VKA  Var_175    H18  C27  C25  C24  -176.45  30.0  3
 VKA  Var_176    H19  C27  C25  C24   -57.57  30.0  3
 VKA  Var_177    H20  C27  C25  C24    64.73  30.0  3
 VKA  Var_178    H27  C31  C30  N26   175.13  30.0  1
 VKA  Var_179    H28  C31  C30  N26   -69.48  30.0  1
 VKA  Var_180    H24  C29  C25  C27    60.24  30.0  3
 VKA  Var_181    H25  C29  C25  C27   178.94  30.0  3
 VKA  Var_182    H26  C29  C25  C27   -59.89  30.0  3
 VKA  Var_183    H21  C28  C25  C27   -60.20  30.0  3
 VKA  Var_184    H22  C28  C25  C27    59.26  30.0  3
 VKA  Var_185    H23  C28  C25  C27  -178.80  30.0  3
 VKA  Var_186    H24  C29  C25  C28   -57.86  30.0  3
 VKA  Var_187    H25  C29  C25  C28    60.84  30.0  3
 VKA  Var_188    H26  C29  C25  C28  -177.99  30.0  3
 VKA  Var_189    H18  C27  C25  C28    62.22  30.0  3
 VKA  Var_190    H19  C27  C25  C28  -178.90  30.0  3
 VKA  Var_191    H20  C27  C25  C28   -56.60  30.0  3
 VKA  Var_192    H21  C28  C25  C29    58.79  30.0  3
 VKA  Var_193    H22  C28  C25  C29   178.25  30.0  3
 VKA  Var_194    H23  C28  C25  C29   -59.81  30.0  3
 VKA  Var_195    H18  C27  C25  C29   -55.37  30.0  3
 VKA  Var_196    H19  C27  C25  C29    63.51  30.0  3
 VKA  Var_197    H20  C27  C25  C29  -174.19  30.0  3
 VKA  Var_198    H29  C32  C31  C30   176.05  30.0  3
 VKA  Var_199    H30  C32  C31  C30   -68.88  30.0  3
 VKA  Var_200    H31  C33  C32  C31   -55.31  30.0  3
 VKA  Var_201    H32  C33  C32  C31    60.23  30.0  3
 VKA  Var_202    H33  C34  C33  C32    43.67  30.0  3
 VKA  Var_203    H34  C34  C33  C32   -71.85  30.0  3
 VKA  Var_204    H27  C31  C30  O32    -4.15  30.0  1
 VKA  Var_205    H28  C31  C30  O32   111.24  30.0  1
 VKA  Var_206    H27  C31  C32  C33   -67.01  30.0  2
 VKA  Var_207    H28  C31  C32  C33   175.50  30.0  2
 VKA  Var_208    H35  C35  C34  C33    55.81  30.0  2
 VKA  Var_209    H36  C35  C34  C33   171.88  30.0  2
 VKA  Var_210    H37  C36  C35  C34   -52.71  30.0  3
 VKA  Var_211    H38  C36  C35  C34    61.97  30.0  3
 VKA  Var_212    H29  C32  C33  C34    61.70  30.0  1
 VKA  Var_213    H30  C32  C33  C34   -53.74  30.0  1
 VKA  Var_214    H31  C33  C34  C35    43.57  30.0  2
 VKA  Var_215    H32  C33  C34  C35   -72.31  30.0  2
 VKA  Var_216    H39  C37  C36  C35   -57.17  30.0  2
 VKA  Var_217    H40  C37  C36  C35    58.91  30.0  2
 VKA  Var_218    H33  C34  C35  C36    54.12  30.0  3
 VKA  Var_219    H34  C34  C35  C36   169.56  30.0  3
 VKA  Var_220    H41  C38  C37  C36    51.65  30.0  3
 VKA  Var_221    H42  C38  C37  C36   167.64  30.0  3
 VKA  Var_222    H35  C35  C36  C37    61.04  30.0  1
 VKA  Var_223    H36  C35  C36  C37   -55.09  30.0  1
 VKA  Var_224    H43  C39  C38  C37   -68.94  30.0  3
 VKA  Var_225    H44  C39  C38  C37    46.98  30.0  3
 VKA  Var_226    H37  C36  C37  C38    59.79  30.0  3
 VKA  Var_227    H38  C36  C37  C38   -54.98  30.0  3
 VKA  Var_228    H39  C37  C38  C39   168.68  30.0  1
 VKA  Var_229    H40  C37  C38  C39    52.77  30.0  1
 VKA  Var_230    H41  C38  C39  C40    49.35  30.0  1
 VKA  Var_231    H42  C38  C39  C40   -67.01  30.0  1
 VKA  Var_232    H46  C43  N41  C40   -94.07  30.0  3
 VKA  Var_233    H47  C43  N41  C40    24.03  30.0  3
 VKA  Var_234    H43  C39  C40  N41    93.20  30.0  2
 VKA  Var_235    H44  C39  C40  N41   -21.19  30.0  2
 VKA  Var_236    H48  C44  C43  N41   173.67  30.0  3
 VKA  Var_237    H49  C44  C43  N41   -70.03  30.0  3
 VKA  Var_238    H43  C39  C40  O42   -85.67  30.0  2
 VKA  Var_239    H44  C39  C40  O42   159.94  30.0  2
 VKA  Var_240    H45  N41  C43  C44   -32.87  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VKA  chir_01  C16  N17  C20  C14  negativ
 VKA  chir_02  C19  O22  C18  C20  negativ
 VKA  chir_03  C24  N26  C21  C25  positiv

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
 VKA  plan-1   C1   0.020
 VKA  plan-1   C2   0.020
 VKA  plan-1   C4   0.020
 VKA  plan-1   C6   0.020
 VKA  plan-1   S3   0.020
 VKA  plan-1   N5   0.020
 VKA  plan-1   C87  0.020
 VKA  plan-1   H1   0.020
 VKA  plan-2   C12  0.020
 VKA  plan-2   C14  0.020
 VKA  plan-2   C16  0.020
 VKA  plan-2   N13  0.020
 VKA  plan-2   O15  0.020
 VKA  plan-2   H9   0.020
 VKA  plan-3   C16  0.020
 VKA  plan-3   N17  0.020
 VKA  plan-3   C18  0.020
 VKA  plan-3   C21  0.020
 VKA  plan-3   O23  0.020
 VKA  plan-3   C24  0.020
 VKA  plan-4   N76  0.020
 VKA  plan-4   C77  0.020
 VKA  plan-4   C78  0.020
 VKA  plan-4   O86  0.020
 VKA  plan-5   C1   0.020
 VKA  plan-5   C6   0.020
 VKA  plan-5   C7   0.020
 VKA  plan-5   C9   0.020
 VKA  plan-5   C10  0.020
 VKA  plan-5   C11  0.020
 VKA  plan-5   C12  0.020
 VKA  plan-5   C    0.020
 VKA  plan-5   H2   0.020
 VKA  plan-5   H3   0.020
 VKA  plan-5   H4   0.020
 VKA  plan-5   H8   0.020
 VKA  plan-6   C52  0.020
 VKA  plan-6   C53  0.020
 VKA  plan-6   C54  0.020
 VKA  plan-6   C55  0.020
 VKA  plan-6   C56  0.020
 VKA  plan-6   C57  0.020
 VKA  plan-6   C58  0.020
 VKA  plan-6   C59  0.020
 VKA  plan-6   H62  0.020
 VKA  plan-6   H63  0.020
 VKA  plan-6   H64  0.020
 VKA  plan-6   H65  0.020
 VKA  plan-7   C55  0.020
 VKA  plan-7   C59  0.020
 VKA  plan-7   C60  0.020
 VKA  plan-7   C61  0.020
 VKA  plan-7   C62  0.020
 VKA  plan-7   C63  0.020
 VKA  plan-7   C64  0.020
 VKA  plan-7   N65  0.020
 VKA  plan-7   N72  0.020
 VKA  plan-7   H66  0.020
 VKA  plan-7   H67  0.020
 VKA  plan-7   H68  0.020
 VKA  plan-8   C24  0.020
 VKA  plan-8   N26  0.020
 VKA  plan-8   C30  0.020
 VKA  plan-8   C31  0.020
 VKA  plan-8   O32  0.020
 VKA  plan-8   H17  0.020
 VKA  plan-9   C39  0.020
 VKA  plan-9   C40  0.020
 VKA  plan-9   N41  0.020
 VKA  plan-9   O42  0.020
 VKA  plan-9   C43  0.020
 VKA  plan-9   H45  0.020
 VKA  plan-10  C61  0.020
 VKA  plan-10  N72  0.020
 VKA  plan-10  C73  0.020
 VKA  plan-10  C74  0.020
 VKA  plan-10  O85  0.020
 VKA  plan-10  H81  0.020

