# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Oct 21 22:21:02 2022
#   Inital geometry file: a 332 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN=C(NCCC(O)=O)S[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)NC(=O)OCc7ccccc7
#
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
 BV8  BV8  "3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid"  ligand  143  80  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BV8
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
 BV8  C1   C  C     0   0.770   6.6856  12.1779    3.2497
 BV8  C2   C  CH2   0  -0.265   7.9574   7.2588   -5.7102
 BV8  C3   C  CH2   0  -0.316   5.3546  12.0331    5.1957
 BV8  C4   C  CH2   0  -0.564   6.8078   7.9321   -6.4461
 BV8  C5   C  C     0   0.306   9.1779   9.2309   -4.9373
 BV8  C6   C  CR16  0  -0.328  10.1843  21.4605    1.2094
 BV8  C7   C  CR16  0  -0.218  11.4378  21.3178    0.6467
 BV8  C8   C  CR16  0  -0.336  12.0100  20.0489    0.4560
 BV8  C9   C  CR16  0  -0.322  11.3327  18.8998    0.8132
 BV8  C10  C  CR56  0   0.059  10.0547  19.0106    1.3743
 BV8  C11  C  CR56  0   0.283   9.5058  20.2976    1.5720
 BV8  N1   N  NR15  0  -0.641   8.2812  20.1334    2.1515
 BV8  C12  C  CR15  0  -0.053   8.0358  18.8001    2.3159
 BV8  C13  C  CR5   0   0.062   9.0891  18.0629    1.8509
 BV8  C14  C  CH2   0  -0.527   9.1803  16.5737    1.8453
 BV8  C15  C  CH1   0  -0.226   8.7058  15.9077    0.5349
 BV8  C16  C  C     0   0.524   9.6367  16.2793   -0.6146
 BV8  O1   O  O     0  -0.343  10.7552  15.7789   -0.6811
 BV8  N2   N  NH1   0  -0.627   9.1613  17.1910   -1.4647
 BV8  C17  C  CH1   0  -0.094   9.9449  17.8006   -2.5282
 BV8  C18  C  CH3   0  -0.666   9.5702  19.2721   -2.6402
 BV8  C19  C  CH3   0  -0.668   9.7604  17.0676   -3.8522
 BV8  N3   N  NH1   0  -0.592   8.6992  14.4719    0.6947
 BV8  C20  C  C     0   0.542   7.5885  13.7385    0.8771
 BV8  O2   O  O     0  -0.552   6.4559  14.1889    0.8309
 BV8  C21  C  CH1   0  -0.180   7.8523  12.2496    1.1318
 BV8  N4   N  NH1   0  -0.678   6.8360  11.7090    1.9966
 BV8  O3   O  O     0  -0.506   7.4334  12.9762    3.7769
 BV8  O4   O  O2    0  -0.468   5.6209  11.6339    3.8457
 BV8  C22  C  CR6   0   0.081   4.0456  11.4165    5.5851
 BV8  C23  C  CR16  0  -0.166   4.0058  10.2408    6.3265
 BV8  C24  C  CR16  0  -0.279   2.7899   9.6641    6.6712
 BV8  C25  C  CR16  0  -0.259   1.6012  10.2580    6.2701
 BV8  C26  C  CR16  0  -0.282   1.6321  11.4325    5.5279
 BV8  C27  C  CR16  0  -0.235   2.8480  12.0066    5.1877
 BV8  C28  C  CH2   0  -0.504   7.8895  11.4348   -0.1649
 BV8  C29  C  CH2   0  -0.430   9.0559  11.7743   -1.0890
 BV8  C30  C  CH2   0  -0.440   9.3091  10.6916   -2.1368
 BV8  C31  C  CH2   0  -0.340   8.2958  10.6851   -3.2810
 BV8  N5   N  N     0  -0.590   8.3216   9.4589   -4.0323
 BV8  N6   N  NH1   0  -0.554   9.1424   8.0815   -5.6574
 BV8  C32  C  C     0   0.550   7.0982   8.1604   -7.9038
 BV8  O5   O  O     0  -0.490   7.9806   7.6244   -8.5257
 BV8  O6   O  OH1   0  -0.587   6.2256   8.9986   -8.4577
 BV8  S1   S  S2    0   0.176  10.5223  10.3541   -5.3386
 BV8  C33  C  CH1   0  -0.235  10.4216  10.3571   -7.1819
 BV8  O7   O  O2    0  -0.519   9.1390  10.5840   -7.6536
 BV8  C34  C  CH1   0   0.071  11.2400  11.5573   -7.6749
 BV8  O8   O  OH1   0  -0.575  12.3651  11.8557   -6.9139
 BV8  C35  C  CH1   0  -0.105  10.2095  12.7114   -7.6585
 BV8  O9   O  OH1   0  -0.665  10.4385  13.5929   -6.5948
 BV8  C36  C  CH1   0   0.034   8.8596  11.9691   -7.5392
 BV8  C37  C  CH2   0  -0.182   7.8451  12.3194   -8.6080
 BV8  O10  O  O2    0  -0.611   7.4040  13.6583   -8.3538
 BV8  P1   P  P     0   1.399   7.6493  14.8983   -9.3074
 BV8  O11  O  O     0  -0.724   8.0602  14.6357  -10.6934
 BV8  O12  O  OH1   0  -0.534   8.6186  15.7909   -8.4129
 BV8  O13  O  O2    0  -0.695   6.2501  15.7024   -9.1757
 BV8  P2   P  P     0   1.482   4.7264  15.1670   -8.9754
 BV8  O14  O  O     0  -0.673   3.7812  16.1808   -9.4609
 BV8  O15  O  OH1   0  -0.588   4.6909  13.7196   -9.6234
 BV8  O16  O  O2    0  -0.629   4.6387  14.7390   -7.4510
 BV8  C38  C  CH2   0  -0.193   4.5985  15.6886   -6.3782
 BV8  C39  C  CH1   0  -0.018   5.9182  15.6808   -5.6098
 BV8  O17  O  O2    0  -0.529   5.7923  16.6053   -4.5311
 BV8  C40  C  CH1   0  -0.052   6.2761  14.3393   -4.9648
 BV8  O18  O  OH1   0  -0.691   7.6446  14.2475   -4.6659
 BV8  C41  C  CH1   0  -0.006   5.5322  14.4589   -3.6349
 BV8  O19  O  OH1   0  -0.574   5.9779  13.6544   -2.5930
 BV8  C42  C  CH1   0   0.170   5.7927  15.9253   -3.2996
 BV8  N7   N  NR5   0  -0.466   4.8334  16.5257   -2.4131
 BV8  C43  C  CR15  0   0.062   3.4788  16.3179   -2.3284
 BV8  N8   N  N     0  -0.417   2.8855  17.1182   -1.4968
 BV8  C44  C  CR56  0   0.029   3.8896  17.9165   -1.0106
 BV8  C45  C  CR56  0   0.518   5.1050  17.5675   -1.5715
 BV8  N9   N  N     0  -0.478   6.2776  18.1517   -1.3303
 BV8  C46  C  CR16  0   0.044   6.1679  19.1514   -0.4693
 BV8  N10  N  N     0  -0.398   5.0770  19.5891    0.1454
 BV8  C47  C  CR6   0   0.316   3.9052  18.9861   -0.0947
 BV8  N11  N  NH2   0  -0.838   2.8129  19.4174    0.5319
 BV8  H1   H  HCH2  0   0.265   7.6329   7.0125   -4.6993
 BV8  H2   H  HCH2  0   0.280   8.2285   6.3228   -6.1953
 BV8  H3   H  HCH2  0   0.243   6.1569  11.6907    5.8529
 BV8  H4   H  HCH2  0   0.236   5.3022  13.1217    5.2624
 BV8  H5   H  HCH2  0   0.299   6.5534   8.8776   -5.9642
 BV8  H6   H  HCH2  0   0.300   5.9099   7.3088   -6.3775
 BV8  H8   H  HCR6  0   0.256  11.9921  22.2000    0.3531
 BV8  H9   H  HCR6  0   0.211  12.9980  19.9754    0.0191
 BV8  H10  H  HCR6  0   0.248  11.7844  17.9288    0.6544
 BV8  H11  H  HNR5  0   0.381   7.6568  20.8733    2.4246
 BV8  H12  H  HCR5  0   0.249   7.1127  18.4643    2.7630
 BV8  H13  H  HCH2  0   0.228   8.5628  16.1663    2.6489
 BV8  H14  H  HCH2  0   0.248  10.2053  16.2493    2.0458
 BV8  H15  H  HCH1  0   0.280   7.6847  16.2281    0.3302
 BV8  H16  H  HNH1  0   0.411   8.1847  17.4745   -1.3897
 BV8  H17  H  HCH1  0   0.241  10.9939  17.7302   -2.2352
 BV8  H18  H  HCH3  0   0.206   9.7408  19.7909   -1.6962
 BV8  H19  H  HCH3  0   0.278  10.1708  19.7588   -3.4088
 BV8  H20  H  HCH3  0   0.203   8.5198  19.3916   -2.9134
 BV8  H21  H  HCH3  0   0.219  10.4036  17.5004   -4.6203
 BV8  H22  H  HCH3  0   0.188  10.0138  16.0122   -3.7567
 BV8  H23  H  HCH3  0   0.263   8.7288  17.1405   -4.2000
 BV8  H24  H  HNH1  0   0.394   9.5979  14.0258    0.8029
 BV8  H25  H  HCH1  0   0.297   8.8253  12.1450    1.6222
 BV8  H26  H  HNH1  0   0.403   6.1067  11.1420    1.5928
 BV8  H27  H  HCR6  0   0.233   4.9312   9.7742    6.6431
 BV8  H28  H  HCR6  0   0.234   2.7720   8.7514    7.2527
 BV8  H29  H  HCR6  0   0.265   0.6528   9.8108    6.5386
 BV8  H30  H  HCR6  0   0.254   0.7079  11.9026    5.2173
 BV8  H31  H  HCR6  0   0.247   2.8668  12.9275    4.6159
 BV8  H32  H  HCH2  0   0.261   6.9343  11.5390   -0.6871
 BV8  H33  H  HCH2  0   0.244   7.9707  10.3841    0.1287
 BV8  H34  H  HCH2  0   0.214   9.9632  11.8874   -0.4891
 BV8  H35  H  HCH2  0   0.270   8.8906  12.7371   -1.5803
 BV8  H36  H  HCH2  0   0.263   9.3072   9.7115   -1.6500
 BV8  H37  H  HCH2  0   0.191  10.3114  10.8235   -2.5540
 BV8  H38  H  HCH2  0   0.192   8.4682  11.5673   -3.9114
 BV8  H39  H  HCH2  0   0.220   7.2878  10.7898   -2.8714
 BV8  H41  H  HOH1  0   0.477   6.4187   9.0967   -9.4024
 BV8  H42  H  HCH1  0   0.287  10.7718   9.4044   -7.5783
 BV8  H43  H  HCH1  0   0.228  11.5014  11.3489   -8.7197
 BV8  H44  H  HOH1  0   0.458  13.0625  11.2332   -7.1447
 BV8  H45  H  HCH1  0   0.249  10.2720  13.2426   -8.6145
 BV8  H46  H  HOH1  0   0.443  10.2223  14.4831   -6.8882
 BV8  H47  H  HCH1  0   0.258   8.4326  12.1813   -6.5512
 BV8  H48  H  HCH2  0   0.228   6.9686  11.6744   -8.5451
 BV8  H49  H  HCH2  0   0.192   8.2734  12.2254   -9.6083
 BV8  H50  H  HOH1  0   0.551   9.0683  16.5078   -8.8834
 BV8  H51  H  HOH1  0   0.546   4.3783  13.6992  -10.5395
 BV8  H52  H  HCH2  0   0.268   3.7669  15.3959   -5.7358
 BV8  H53  H  HCH2  0   0.223   4.3902  16.6971   -6.7433
 BV8  H54  H  HCH1  0   0.299   6.7229  16.0255   -6.2660
 BV8  H55  H  HCH1  0   0.281   5.9325  13.4844   -5.5579
 BV8  H56  H  HOH1  0   0.451   8.1578  14.3274   -5.4755
 BV8  H57  H  HCH1  0   0.210   4.4654  14.2995   -3.8374
 BV8  H58  H  HOH1  0   0.472   5.6565  12.7573   -2.7274
 BV8  H59  H  HCH1  0   0.262   6.7659  16.0214   -2.8083
 BV8  H60  H  HCR5  0   0.319   2.9802  15.5526   -2.9037
 BV8  H61  H  HCR6  0   0.306   7.0859  19.6791   -0.2397
 BV8  H62  H  HNH2  0   0.355   2.8668  20.1941    1.1687
 BV8  H63  H  HNH2  0   0.368   1.9163  18.9932    0.3701
 BV8  H40  H  HNH1  0   0.343   9.8742   7.8865   -6.3160
 BV8  H7   H  HCR6  0   0.256   9.7471  22.4387    1.3661

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
 BV8  N11  C47  single    1.331  0.020  1.331
 BV8  C47  N10  aromatic  1.340  0.020  1.340
 BV8  C47  C44  aromatic  1.408  0.020  1.408
 BV8  N10  C46  aromatic  1.326  0.020  1.326
 BV8  N8   C44  aromatic  1.372  0.020  1.372
 BV8  N8   C43  aromatic  1.298  0.020  1.298
 BV8  C44  C45  aromatic  1.383  0.020  1.383
 BV8  C46  N9   aromatic  1.324  0.020  1.324
 BV8  C43  N7   aromatic  1.373  0.020  1.373
 BV8  C45  N9   aromatic  1.332  0.020  1.332
 BV8  C45  N7   aromatic  1.367  0.020  1.367
 BV8  N7   C42  single    1.438  0.020  1.438
 BV8  C42  O17  single    1.407  0.020  1.407
 BV8  C42  C41  single    1.527  0.020  1.527
 BV8  O17  C39  single    1.426  0.020  1.426
 BV8  C41  O19  single    1.390  0.020  1.390
 BV8  C41  C40  single    1.529  0.020  1.529
 BV8  O5   C32  double    1.205  0.020  1.205
 BV8  C38  C39  single    1.527  0.020  1.527
 BV8  C38  O16  single    1.433  0.020  1.433
 BV8  O6   C32  single    1.331  0.020  1.331
 BV8  C39  C40  single    1.531  0.020  1.531
 BV8  O14  P2   double    1.469  0.020  1.469
 BV8  C32  C4   single    1.504  0.020  1.504
 BV8  C40  O18  single    1.404  0.020  1.404
 BV8  O11  P1   double    1.469  0.020  1.469
 BV8  O13  P2   single    1.627  0.020  1.627
 BV8  O13  P1   single    1.619  0.020  1.619
 BV8  O16  P2   single    1.586  0.020  1.586
 BV8  P2   O15  single    1.586  0.020  1.586
 BV8  C4   C2   single    1.522  0.020  1.522
 BV8  O8   C34  single    1.391  0.020  1.391
 BV8  P1   O12  single    1.593  0.020  1.593
 BV8  P1   O10  single    1.583  0.020  1.583
 BV8  C2   N6   single    1.444  0.020  1.444
 BV8  C34  C35  single    1.547  0.020  1.547
 BV8  C34  C33  single    1.534  0.020  1.534
 BV8  N6   C5   single    1.357  0.020  1.357
 BV8  C37  O10  single    1.432  0.020  1.432
 BV8  C37  C36  single    1.515  0.020  1.515
 BV8  C35  C36  single    1.545  0.020  1.545
 BV8  C35  O9   single    1.400  0.020  1.400
 BV8  C33  O7   single    1.385  0.020  1.385
 BV8  C33  S1   single    1.846  0.020  1.846
 BV8  O7   C36  single    1.418  0.020  1.418
 BV8  C5   S1   single    1.797  0.020  1.797
 BV8  C5   N5   double    1.267  0.020  1.267
 BV8  N5   C31  single    1.438  0.020  1.438
 BV8  C31  C30  single    1.528  0.020  1.528
 BV8  C30  C29  single    1.528  0.020  1.528
 BV8  C29  C28  single    1.526  0.020  1.526
 BV8  C28  C21  single    1.532  0.020  1.532
 BV8  C19  C17  single    1.524  0.020  1.524
 BV8  C21  C20  single    1.533  0.020  1.533
 BV8  C21  N4   single    1.440  0.020  1.440
 BV8  C17  N2   single    1.455  0.020  1.455
 BV8  C17  C18  single    1.523  0.020  1.523
 BV8  O2   C20  double    1.220  0.020  1.220
 BV8  C20  N3   single    1.343  0.020  1.343
 BV8  N2   C16  single    1.334  0.020  1.334
 BV8  N4   C1   single    1.346  0.020  1.346
 BV8  N3   C15  single    1.445  0.020  1.445
 BV8  O1   C16  double    1.227  0.020  1.227
 BV8  C16  C15  single    1.525  0.020  1.525
 BV8  C15  C14  single    1.545  0.020  1.545
 BV8  C1   O4   single    1.336  0.020  1.336
 BV8  C1   O3   double    1.214  0.020  1.214
 BV8  O4   C3   single    1.433  0.020  1.433
 BV8  C14  C13  single    1.492  0.020  1.492
 BV8  C13  C12  aromatic  1.367  0.020  1.367
 BV8  C13  C10  aromatic  1.434  0.020  1.434
 BV8  C9   C10  aromatic  1.400  0.020  1.400
 BV8  C9   C8   aromatic  1.381  0.020  1.381
 BV8  C3   C22  single    1.498  0.020  1.498
 BV8  C12  N1   aromatic  1.366  0.020  1.366
 BV8  C10  C11  aromatic  1.413  0.020  1.413
 BV8  C27  C22  aromatic  1.393  0.020  1.393
 BV8  C27  C26  aromatic  1.387  0.020  1.387
 BV8  C22  C23  aromatic  1.391  0.020  1.391
 BV8  C8   C7   aromatic  1.405  0.020  1.405
 BV8  N1   C11  aromatic  1.365  0.020  1.365
 BV8  C26  C25  aromatic  1.390  0.020  1.390
 BV8  C11  C6   aromatic  1.394  0.020  1.394
 BV8  C23  C24  aromatic  1.389  0.020  1.389
 BV8  C25  C24  aromatic  1.388  0.020  1.388
 BV8  C7   C6   aromatic  1.381  0.020  1.381
 BV8  C2   H1   single    0.970  0.020  1.090
 BV8  C2   H2   single    0.970  0.020  1.090
 BV8  C3   H3   single    0.970  0.020  1.090
 BV8  C3   H4   single    0.970  0.020  1.090
 BV8  C4   H5   single    0.970  0.020  1.090
 BV8  C4   H6   single    0.970  0.020  1.090
 BV8  C6   H7   single    0.930  0.020  1.080
 BV8  C7   H8   single    0.930  0.020  1.080
 BV8  C8   H9   single    0.930  0.020  1.080
 BV8  C9   H10  single    0.930  0.020  1.080
 BV8  N1   H11  single    0.860  0.020  1.020
 BV8  C12  H12  single    0.930  0.020  1.080
 BV8  C14  H13  single    0.970  0.020  1.090
 BV8  C14  H14  single    0.970  0.020  1.090
 BV8  C15  H15  single    0.970  0.020  1.090
 BV8  N2   H16  single    0.860  0.020  1.020
 BV8  C17  H17  single    0.970  0.020  1.090
 BV8  C18  H18  single    0.970  0.020  1.090
 BV8  C18  H19  single    0.970  0.020  1.090
 BV8  C18  H20  single    0.970  0.020  1.090
 BV8  C19  H21  single    0.970  0.020  1.090
 BV8  C19  H22  single    0.970  0.020  1.090
 BV8  C19  H23  single    0.970  0.020  1.090
 BV8  N3   H24  single    0.860  0.020  1.020
 BV8  C21  H25  single    0.970  0.020  1.090
 BV8  N4   H26  single    0.860  0.020  1.020
 BV8  C23  H27  single    0.930  0.020  1.080
 BV8  C24  H28  single    0.930  0.020  1.080
 BV8  C25  H29  single    0.930  0.020  1.080
 BV8  C26  H30  single    0.930  0.020  1.080
 BV8  C27  H31  single    0.930  0.020  1.080
 BV8  C28  H32  single    0.970  0.020  1.090
 BV8  C28  H33  single    0.970  0.020  1.090
 BV8  C29  H34  single    0.970  0.020  1.090
 BV8  C29  H35  single    0.970  0.020  1.090
 BV8  C30  H36  single    0.970  0.020  1.090
 BV8  C30  H37  single    0.970  0.020  1.090
 BV8  C31  H38  single    0.970  0.020  1.090
 BV8  C31  H39  single    0.970  0.020  1.090
 BV8  O6   H41  single    0.850  0.020  0.980
 BV8  C33  H42  single    0.970  0.020  1.090
 BV8  C34  H43  single    0.970  0.020  1.090
 BV8  O8   H44  single    0.850  0.020  0.980
 BV8  C35  H45  single    0.970  0.020  1.090
 BV8  O9   H46  single    0.850  0.020  0.980
 BV8  C36  H47  single    0.970  0.020  1.090
 BV8  C37  H48  single    0.970  0.020  1.090
 BV8  C37  H49  single    0.970  0.020  1.090
 BV8  O12  H50  single    0.850  0.020  0.980
 BV8  O15  H51  single    0.850  0.020  0.980
 BV8  C38  H52  single    0.970  0.020  1.090
 BV8  C38  H53  single    0.970  0.020  1.090
 BV8  C39  H54  single    0.970  0.020  1.090
 BV8  C40  H55  single    0.970  0.020  1.090
 BV8  O18  H56  single    0.850  0.020  0.980
 BV8  C41  H57  single    0.970  0.020  1.090
 BV8  O19  H58  single    0.850  0.020  0.980
 BV8  C42  H59  single    0.970  0.020  1.090
 BV8  C43  H60  single    0.930  0.020  1.080
 BV8  C46  H61  single    0.930  0.020  1.080
 BV8  N11  H62  single    0.860  0.020  1.020
 BV8  N11  H63  single    0.860  0.020  1.020
 BV8  N6   H40  single    0.860  0.020  1.020

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
 BV8  O4   C1   O3   124.39  3.000
 BV8  O3   C1   N4   124.35  3.000
 BV8  O4   C1   N4   111.25  3.000
 BV8  H2   C2   H1   107.05  3.000
 BV8  H2   C2   N6   107.58  3.000
 BV8  H1   C2   N6   109.83  3.000
 BV8  H2   C2   C4   110.67  3.000
 BV8  H1   C2   C4   108.88  3.000
 BV8  N6   C2   C4   112.68  3.000
 BV8  H4   C3   H3   108.12  3.000
 BV8  H4   C3   C22  110.64  3.000
 BV8  H3   C3   C22  110.88  3.000
 BV8  H4   C3   O4   110.14  3.000
 BV8  H3   C3   O4   110.07  3.000
 BV8  C22  C3   O4   107.01  3.000
 BV8  H6   C4   H5   105.92  3.000
 BV8  H6   C4   C32  107.79  3.000
 BV8  H5   C4   C32  109.97  3.000
 BV8  H6   C4   C2   109.70  3.000
 BV8  H5   C4   C2   110.23  3.000
 BV8  C32  C4   C2   112.95  3.000
 BV8  S1   C5   N6   115.50  3.000
 BV8  S1   C5   N5   123.56  3.000
 BV8  N6   C5   N5   120.93  3.000
 BV8  H7   C6   C11  121.28  3.000
 BV8  H7   C6   C7   121.25  3.000
 BV8  C11  C6   C7   117.47  3.000
 BV8  H8   C7   C8   119.39  3.000
 BV8  H8   C7   C6   119.40  3.000
 BV8  C8   C7   C6   121.21  3.000
 BV8  H9   C8   C9   119.70  3.000
 BV8  H9   C8   C7   119.19  3.000
 BV8  C9   C8   C7   121.11  3.000
 BV8  H10  C9   C10  120.70  3.000
 BV8  H10  C9   C8   120.25  3.000
 BV8  C10  C9   C8   119.05  3.000
 BV8  C13  C10  C11  107.08  3.000
 BV8  C11  C10  C9   118.86  3.000
 BV8  C13  C10  C9   134.05  3.000
 BV8  N1   C11  C10  107.36  3.000
 BV8  N1   C11  C6   130.35  3.000
 BV8  C10  C11  C6   122.29  3.000
 BV8  H11  N1   C12  125.02  3.000
 BV8  H11  N1   C11  125.72  3.000
 BV8  C12  N1   C11  109.26  3.000
 BV8  H12  C12  C13  129.21  3.000
 BV8  H12  C12  N1   120.48  3.000
 BV8  C13  C12  N1   110.31  3.000
 BV8  C14  C13  C12  125.91  3.000
 BV8  C12  C13  C10  105.99  3.000
 BV8  C14  C13  C10  128.10  3.000
 BV8  H14  C14  H13  106.52  3.000
 BV8  H14  C14  C15  108.39  3.000
 BV8  H13  C14  C15  106.84  3.000
 BV8  H14  C14  C13  110.65  3.000
 BV8  H13  C14  C13  109.57  3.000
 BV8  C15  C14  C13  114.51  3.000
 BV8  H15  C15  N3   107.98  3.000
 BV8  H15  C15  C16  111.02  3.000
 BV8  N3   C15  C16  109.17  3.000
 BV8  H15  C15  C14  108.69  3.000
 BV8  C16  C15  C14  110.30  3.000
 BV8  N3   C15  C14  109.64  3.000
 BV8  N2   C16  O1   124.68  3.000
 BV8  O1   C16  C15  119.86  3.000
 BV8  N2   C16  C15  115.42  3.000
 BV8  H16  N2   C17  116.95  3.000
 BV8  H16  N2   C16  118.97  3.000
 BV8  C17  N2   C16  124.07  3.000
 BV8  H17  C17  C19  108.57  3.000
 BV8  H17  C17  C18  108.57  3.000
 BV8  C19  C17  C18  111.78  3.000
 BV8  H17  C17  N2   107.12  3.000
 BV8  C18  C17  N2   109.03  3.000
 BV8  C19  C17  N2   111.61  3.000
 BV8  H20  C18  H19  107.74  3.000
 BV8  H20  C18  H18  108.36  3.000
 BV8  H19  C18  H18  108.17  3.000
 BV8  H20  C18  C17  111.15  3.000
 BV8  H19  C18  C17  110.35  3.000
 BV8  H18  C18  C17  110.96  3.000
 BV8  H23  C19  H22  108.21  3.000
 BV8  H23  C19  H21  107.84  3.000
 BV8  H22  C19  H21  107.98  3.000
 BV8  H23  C19  C17  111.05  3.000
 BV8  H22  C19  C17  111.19  3.000
 BV8  H21  C19  C17  110.44  3.000
 BV8  H24  N3   C20  118.71  3.000
 BV8  H24  N3   C15  116.56  3.000
 BV8  C20  N3   C15  124.15  3.000
 BV8  C21  C20  O2   121.64  3.000
 BV8  O2   C20  N3   124.13  3.000
 BV8  C21  C20  N3   114.23  3.000
 BV8  H25  C21  C28  107.87  3.000
 BV8  H25  C21  N4   108.81  3.000
 BV8  C28  C21  N4   109.02  3.000
 BV8  H25  C21  C20  108.67  3.000
 BV8  N4   C21  C20  110.05  3.000
 BV8  C28  C21  C20  112.34  3.000
 BV8  H26  N4   C21  118.77  3.000
 BV8  H26  N4   C1   119.19  3.000
 BV8  C21  N4   C1   120.48  3.000
 BV8  C3   O4   C1   117.07  3.000
 BV8  C27  C22  C23  119.06  3.000
 BV8  C23  C22  C3   120.77  3.000
 BV8  C27  C22  C3   120.17  3.000
 BV8  H27  C23  C24  119.75  3.000
 BV8  H27  C23  C22  119.69  3.000
 BV8  C24  C23  C22  120.56  3.000
 BV8  H28  C24  C25  120.12  3.000
 BV8  H28  C24  C23  119.86  3.000
 BV8  C25  C24  C23  120.02  3.000
 BV8  H29  C25  C26  120.07  3.000
 BV8  H29  C25  C24  120.13  3.000
 BV8  C26  C25  C24  119.80  3.000
 BV8  H30  C26  C27  119.89  3.000
 BV8  H30  C26  C25  120.09  3.000
 BV8  C27  C26  C25  120.02  3.000
 BV8  H31  C27  C26  119.74  3.000
 BV8  H31  C27  C22  119.70  3.000
 BV8  C26  C27  C22  120.55  3.000
 BV8  H33  C28  H32  106.52  3.000
 BV8  H33  C28  C29  108.63  3.000
 BV8  H32  C28  C29  110.93  3.000
 BV8  H33  C28  C21  106.59  3.000
 BV8  H32  C28  C21  109.41  3.000
 BV8  C29  C28  C21  114.38  3.000
 BV8  H35  C29  H34  106.31  3.000
 BV8  H35  C29  C30  109.93  3.000
 BV8  H34  C29  C30  108.18  3.000
 BV8  H35  C29  C28  110.63  3.000
 BV8  H34  C29  C28  108.96  3.000
 BV8  C30  C29  C28  112.60  3.000
 BV8  H37  C30  H36  106.22  3.000
 BV8  H37  C30  C31  108.82  3.000
 BV8  H36  C30  C31  109.15  3.000
 BV8  H37  C30  C29  109.15  3.000
 BV8  H36  C30  C29  109.22  3.000
 BV8  C31  C30  C29  113.99  3.000
 BV8  H39  C31  H38  106.44  3.000
 BV8  H39  C31  N5   107.09  3.000
 BV8  H38  C31  N5   112.48  3.000
 BV8  H39  C31  C30  109.30  3.000
 BV8  H38  C31  C30  108.80  3.000
 BV8  N5   C31  C30  112.51  3.000
 BV8  C31  N5   C5   122.60  3.000
 BV8  H40  N6   C5   119.59  3.000
 BV8  H40  N6   C2   117.63  3.000
 BV8  C5   N6   C2   121.59  3.000
 BV8  O6   C32  O5   123.05  3.000
 BV8  O6   C32  C4   111.87  3.000
 BV8  O5   C32  C4   125.03  3.000
 BV8  H41  O6   C32  109.81  3.000
 BV8  C33  S1   C5   100.55  3.000
 BV8  H42  C33  C34  113.31  3.000
 BV8  H42  C33  O7   108.48  3.000
 BV8  C34  C33  O7   104.85  3.000
 BV8  H42  C33  S1   110.14  3.000
 BV8  O7   C33  S1   113.00  3.000
 BV8  C34  C33  S1   107.04  3.000
 BV8  C36  O7   C33  108.37  3.000
 BV8  H43  C34  C35  108.09  3.000
 BV8  H43  C34  O8   111.66  3.000
 BV8  C35  C34  O8   111.90  3.000
 BV8  H43  C34  C33  106.54  3.000
 BV8  C35  C34  C33  103.00  3.000
 BV8  O8   C34  C33  115.07  3.000
 BV8  H44  O8   C34  108.42  3.000
 BV8  H45  C35  C36  110.50  3.000
 BV8  H45  C35  O9   110.38  3.000
 BV8  C36  C35  O9   112.74  3.000
 BV8  H45  C35  C34  108.33  3.000
 BV8  O9   C35  C34  111.63  3.000
 BV8  C36  C35  C34  102.96  3.000
 BV8  H46  O9   C35  108.31  3.000
 BV8  H47  C36  C37  109.27  3.000
 BV8  H47  C36  C35  108.47  3.000
 BV8  C37  C36  C35  114.80  3.000
 BV8  H47  C36  O7   109.78  3.000
 BV8  C35  C36  O7   106.92  3.000
 BV8  C37  C36  O7   107.52  3.000
 BV8  H49  C37  H48  108.50  3.000
 BV8  H49  C37  O10  111.33  3.000
 BV8  H48  C37  O10  107.17  3.000
 BV8  H49  C37  C36  111.33  3.000
 BV8  H48  C37  C36  111.16  3.000
 BV8  O10  C37  C36  107.29  3.000
 BV8  P1   O10  C37  125.27  3.000
 BV8  O13  P1   O12  101.65  3.000
 BV8  O12  P1   O11  117.37  3.000
 BV8  O13  P1   O11  114.03  3.000
 BV8  O12  P1   O10  101.24  3.000
 BV8  O13  P1   O10  101.89  3.000
 BV8  O11  P1   O10  118.13  3.000
 BV8  H50  O12  P1   115.13  3.000
 BV8  P2   O13  P1   130.97  3.000
 BV8  O16  P2   O15   98.35  3.000
 BV8  O15  P2   O14  118.72  3.000
 BV8  O16  P2   O14  117.94  3.000
 BV8  O15  P2   O13  105.72  3.000
 BV8  O16  P2   O13  105.00  3.000
 BV8  O14  P2   O13  109.56  3.000
 BV8  H51  O15  P2   114.39  3.000
 BV8  C38  O16  P2   122.84  3.000
 BV8  H53  C38  H52  107.40  3.000
 BV8  H53  C38  C39  109.73  3.000
 BV8  H52  C38  C39  111.16  3.000
 BV8  H53  C38  O16  111.52  3.000
 BV8  H52  C38  O16  106.53  3.000
 BV8  C39  C38  O16  110.43  3.000
 BV8  H54  C39  C40  110.90  3.000
 BV8  H54  C39  O17  108.32  3.000
 BV8  C40  C39  O17  105.66  3.000
 BV8  H54  C39  C38  109.41  3.000
 BV8  C40  C39  C38  114.74  3.000
 BV8  O17  C39  C38  107.52  3.000
 BV8  C42  O17  C39  110.41  3.000
 BV8  H55  C40  C41  112.30  3.000
 BV8  H55  C40  O18  111.71  3.000
 BV8  C41  C40  O18  107.12  3.000
 BV8  H55  C40  C39  112.47  3.000
 BV8  O18  C40  C39  112.02  3.000
 BV8  C41  C40  C39  100.61  3.000
 BV8  H56  O18  C40  109.60  3.000
 BV8  H57  C41  C42  110.24  3.000
 BV8  H57  C41  O19  111.47  3.000
 BV8  C42  C41  O19  109.67  3.000
 BV8  H57  C41  C40  107.53  3.000
 BV8  O19  C41  C40  116.80  3.000
 BV8  C42  C41  C40  100.56  3.000
 BV8  H58  O19  C41  109.14  3.000
 BV8  H59  C42  N7   106.25  3.000
 BV8  H59  C42  C41  109.55  3.000
 BV8  N7   C42  C41  115.01  3.000
 BV8  H59  C42  O17  110.53  3.000
 BV8  C41  C42  O17  105.78  3.000
 BV8  N7   C42  O17  109.74  3.000
 BV8  C45  N7   C43  105.87  3.000
 BV8  C45  N7   C42  124.44  3.000
 BV8  C43  N7   C42  129.28  3.000
 BV8  H60  C43  N8   124.58  3.000
 BV8  H60  C43  N7   122.01  3.000
 BV8  N8   C43  N7   113.40  3.000
 BV8  C44  N8   C43  104.56  3.000
 BV8  C47  C44  C45  116.46  3.000
 BV8  C45  C44  N8   110.65  3.000
 BV8  C47  C44  N8   132.89  3.000
 BV8  N9   C45  C44  126.11  3.000
 BV8  N9   C45  N7   128.38  3.000
 BV8  C44  C45  N7   105.51  3.000
 BV8  C46  N9   C45  112.08  3.000
 BV8  H61  C46  N10  115.96  3.000
 BV8  H61  C46  N9   115.81  3.000
 BV8  N10  C46  N9   128.22  3.000
 BV8  C47  N10  C46  119.20  3.000
 BV8  N11  C47  N10  119.18  3.000
 BV8  N10  C47  C44  117.91  3.000
 BV8  N11  C47  C44  122.90  3.000
 BV8  H63  N11  H62  118.40  3.000
 BV8  H63  N11  C47  121.30  3.000
 BV8  H62  N11  C47  120.29  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
 BV8  CONST_01   C13  C10  C11  C6    180.00   0.0  0
 BV8  CONST_02   C9   C10  C11  C6      0.00   0.0  0
 BV8  CONST_03   C12  N1   C11  C6    180.00   0.0  0
 BV8  CONST_04   C9   C8   C7   C6      0.00   0.0  0
 BV8  CONST_05   C10  C9   C8   C7      0.00   0.0  0
 BV8  CONST_06   C10  C11  C6   C7      0.00   0.0  0
 BV8  CONST_07   N1   C11  C6   C7    180.00   0.0  0
 BV8  CONST_08   C13  C10  C9   C8    180.00   0.0  0
 BV8  CONST_09   C11  C10  C9   C8      0.00   0.0  0
 BV8  CONST_10   C11  C6   C7   C8      0.00   0.0  0
 BV8  CONST_11   C12  C13  C10  C9    180.00   0.0  0
 BV8  CONST_12   N1   C11  C10  C9    180.00   0.0  0
 BV8  CONST_13   N1   C12  C13  C10     0.00   0.0  0
 BV8  CONST_14   C12  N1   C11  C10     0.00   0.0  0
 BV8  CONST_15   C12  C13  C10  C11     0.00   0.0  0
 BV8  CONST_16   C13  C12  N1   C11     0.00   0.0  0
 BV8  CONST_17   C13  C10  C11  N1      0.00   0.0  0
 BV8  CONST_18   C25  C26  C27  C22     0.00   0.0  0
 BV8  CONST_19   C25  C24  C23  C22     0.00   0.0  0
 BV8  CONST_20   C26  C27  C22  C23     0.00   0.0  0
 BV8  CONST_21   C26  C25  C24  C23     0.00   0.0  0
 BV8  CONST_22   C27  C22  C23  C24     0.00   0.0  0
 BV8  CONST_23   C27  C26  C25  C24     0.00   0.0  0
 BV8  CONST_24   C44  N8   C43  N7      0.00   0.0  0
 BV8  CONST_25   C47  C44  C45  N7    180.00   0.0  0
 BV8  CONST_26   N8   C44  C45  N7      0.00   0.0  0
 BV8  CONST_27   C46  N9   C45  N7    180.00   0.0  0
 BV8  CONST_28   C47  C44  N8   C43   180.00   0.0  0
 BV8  CONST_29   C45  C44  N8   C43     0.00   0.0  0
 BV8  CONST_30   C44  C45  N7   C43     0.00   0.0  0
 BV8  CONST_31   N9   C45  N7   C43   180.00   0.0  0
 BV8  CONST_32   N10  C47  C44  N8    180.00   0.0  0
 BV8  CONST_33   N9   C45  C44  N8    180.00   0.0  0
 BV8  CONST_34   C45  N7   C43  N8      0.00   0.0  0
 BV8  CONST_35   C46  N10  C47  C44     0.00   0.0  0
 BV8  CONST_36   C46  N9   C45  C44     0.00   0.0  0
 BV8  CONST_37   N10  C47  C44  C45     0.00   0.0  0
 BV8  CONST_38   N10  C46  N9   C45     0.00   0.0  0
 BV8  CONST_39   C47  N10  C46  N9      0.00   0.0  0
 BV8  CONST_40   C47  C44  C45  N9      0.00   0.0  0
 BV8  CONST_41   N8   C43  N7   C42   180.00   0.0  0
 BV8  CONST_42   C44  C45  N7   C42   180.00   0.0  0
 BV8  CONST_43   N9   C45  N7   C42     0.00   0.0  0
 BV8  CONST_44   C26  C27  C22  C3    180.00   0.0  0
 BV8  CONST_45   C24  C23  C22  C3    180.00   0.0  0
 BV8  CONST_46   C14  C13  C10  C9      0.00   0.0  0
 BV8  CONST_47   C14  C13  C10  C11   180.00   0.0  0
 BV8  CONST_48   C14  C13  C12  N1    180.00   0.0  0
 BV8  CONST_49   N11  C47  C44  N8      0.00   0.0  0
 BV8  CONST_50   N11  C47  C44  C45   180.00   0.0  0
 BV8  CONST_51   N11  C47  N10  C46   180.00   0.0  0
 BV8  CONST_52   H11  N1   C11  C6      0.00   0.0  0
 BV8  CONST_53   H9   C8   C7   C6    180.00   0.0  0
 BV8  CONST_54   H10  C9   C8   C7    180.00   0.0  0
 BV8  CONST_55   H7   C6   C7   C8    180.00   0.0  0
 BV8  CONST_56   H8   C7   C8   C9    180.00   0.0  0
 BV8  CONST_57   H12  C12  C13  C10   180.00   0.0  0
 BV8  CONST_58   H9   C8   C9   C10   180.00   0.0  0
 BV8  CONST_59   H11  N1   C11  C10   180.00   0.0  0
 BV8  CONST_60   H7   C6   C11  C10   180.00   0.0  0
 BV8  CONST_61   H10  C9   C10  C11   180.00   0.0  0
 BV8  CONST_62   H12  C12  N1   C11   180.00   0.0  0
 BV8  CONST_63   H8   C7   C6   C11   180.00   0.0  0
 BV8  CONST_64   H7   C6   C11  N1      0.00   0.0  0
 BV8  CONST_65   H11  N1   C12  C13   180.00   0.0  0
 BV8  CONST_66   H10  C9   C10  C13     0.00   0.0  0
 BV8  CONST_67   H30  C26  C27  C22   180.00   0.0  0
 BV8  CONST_68   H28  C24  C23  C22   180.00   0.0  0
 BV8  CONST_69   H31  C27  C22  C23   180.00   0.0  0
 BV8  CONST_70   H29  C25  C24  C23   180.00   0.0  0
 BV8  CONST_71   H30  C26  C25  C24   180.00   0.0  0
 BV8  CONST_72   H31  C27  C26  C25   180.00   0.0  0
 BV8  CONST_73   H27  C23  C24  C25   180.00   0.0  0
 BV8  CONST_74   H28  C24  C25  C26   180.00   0.0  0
 BV8  CONST_75   H27  C23  C22  C27   180.00   0.0  0
 BV8  CONST_76   H29  C25  C26  C27   180.00   0.0  0
 BV8  CONST_77   H60  C43  N7   C42     0.00   0.0  0
 BV8  CONST_78   H60  C43  N8   C44   180.00   0.0  0
 BV8  CONST_79   H61  C46  N9   C45   180.00   0.0  0
 BV8  CONST_80   H60  C43  N7   C45   180.00   0.0  0
 BV8  CONST_81   H61  C46  N10  C47   180.00   0.0  0
 BV8  CONST_82   H62  N11  C47  C44   180.00   0.0  0
 BV8  CONST_83   H63  N11  C47  C44     0.00   0.0  0
 BV8  CONST_84   H62  N11  C47  N10     0.00   0.0  0
 BV8  CONST_85   H63  N11  C47  N10   180.00   0.0  0
 BV8  CONST_86   C21  C20  N3   C15   180.00   0.0  0
 BV8  CONST_87   O2   C20  N3   C15     0.00   0.0  0
 BV8  CONST_88   C17  N2   C16  C15   180.00   0.0  0
 BV8  CONST_89   C17  N2   C16  O1      0.00   0.0  0
 BV8  CONST_92   N6   C5   N5   C31   180.00   0.0  0
 BV8  CONST_93   S1   C5   N5   C31     0.00   0.0  0
 BV8  CONST_94   H16  N2   C16  C15     0.00   0.0  0
 BV8  CONST_95   H16  N2   C16  O1    180.00   0.0  0
 BV8  CONST_96   H24  N3   C20  O2    180.00   0.0  0
 BV8  CONST_97   H24  N3   C20  C21     0.00   0.0  0
 BV8  CONST_98   H41  O6   C32  C4    180.00   0.0  0
 BV8  CONST_99   H40  N6   C5   N5    180.00   0.0  0
 BV8  CONST_100  H41  O6   C32  O5      0.00   0.0  0
 BV8  CONST_101  H40  N6   C5   S1      0.00   0.0  0
 BV8  Var_01     C15  C14  C13  C10   -86.30  30.0  3
 BV8  Var_02     C15  C14  C13  C12    93.19  30.0  3
 BV8  Var_03     C27  C22  C3   O4    -80.39  30.0  2
 BV8  Var_04     C23  C22  C3   O4     98.57  30.0  2
 BV8  Var_05     H13  C14  C13  C10   153.70  30.0  3
 BV8  Var_06     H14  C14  C13  C10    36.55  30.0  3
 BV8  Var_07     H13  C14  C13  C12   -26.81  30.0  3
 BV8  Var_08     H14  C14  C13  C12  -143.96  30.0  3
 BV8  Var_09     H3   C3   C22  C23   -21.48  30.0  3
 BV8  Var_10     H4   C3   C22  C23  -141.43  30.0  3
 BV8  Var_11     H3   C3   C22  C27   159.56  30.0  3
 BV8  Var_12     H4   C3   C22  C27    39.61  30.0  3
 BV8  Var_13     C22  C3   O4   C1    173.83  30.0  3
 BV8  Var_14     C33  S1   C5   N5   -134.58  30.0  3
 BV8  Var_15     C33  S1   C5   N6     46.67  30.0  3
 BV8  Var_16     P1   O10  C37  C36   115.11  30.0  3
 BV8  Var_17     C39  C38  O16  P2   -108.36  30.0  1
 BV8  Var_18     O5   C32  C4   C2     16.18  30.0  1
 BV8  Var_19     O6   C32  C4   C2   -166.21  30.0  1
 BV8  Var_20     N4   C1   O4   C3    179.15  30.0  2
 BV8  Var_21     O3   C1   O4   C3      0.23  30.0  2
 BV8  Var_22     C5   N6   C2   C4     67.54  30.0  3
 BV8  Var_23     C30  C31  N5   C5    -81.21  30.0  3
 BV8  Var_24     C19  C17  N2   C16    94.59  30.0  1
 BV8  Var_25     C18  C17  N2   C16  -141.44  30.0  1
 BV8  Var_26     C30  C29  C28  C21   162.70  30.0  2
 BV8  Var_27     O4   C1   N4   C21   174.53  30.0  2
 BV8  Var_28     O3   C1   N4   C21    -6.55  30.0  2
 BV8  Var_29     C31  C30  C29  C28    75.54  30.0  1
 BV8  Var_30     N5   C31  C30  C29  -163.61  30.0  1
 BV8  Var_31     C32  C4   C2   N6     64.94  30.0  2
 BV8  Var_32     O11  P1   O10  C37    15.79  30.0  1
 BV8  Var_33     O13  P1   O10  C37   141.56  30.0  1
 BV8  Var_34     O12  P1   O10  C37  -113.83  30.0  1
 BV8  Var_35     P2   O13  P1   O10   -34.09  30.0  2
 BV8  Var_36     O14  P2   O13  P1   -156.52  30.0  3
 BV8  Var_37     O16  P2   O13  P1     75.89  30.0  3
 BV8  Var_38     O15  P2   O13  P1    -27.49  30.0  3
 BV8  Var_39     P2   O13  P1   O11    94.33  30.0  2
 BV8  Var_40     P2   O13  P1   O12  -138.37  30.0  2
 BV8  Var_41     C38  O16  P2   O13    72.80  30.0  2
 BV8  Var_42     C38  O16  P2   O14   -49.50  30.0  2
 BV8  Var_43     C38  O16  P2   O15  -178.37  30.0  2
 BV8  Var_44     H3   C3   O4   C1    -65.60  30.0  3
 BV8  Var_45     H4   C3   O4   C1     53.51  30.0  3
 BV8  Var_46     H40  N6   C2   C4    -99.91  30.0  3
 BV8  Var_47     H1   C2   N6   C5    -54.03  30.0  2
 BV8  Var_48     H2   C2   N6   C5   -170.21  30.0  2
 BV8  Var_49     H38  C31  N5   C5     42.09  30.0  3
 BV8  Var_50     H39  C31  N5   C5    158.67  30.0  3
 BV8  Var_51     H17  C17  N2   C16   -24.13  30.0  1
 BV8  Var_52     H21  C19  C17  N2   -176.42  30.0  3
 BV8  Var_53     H22  C19  C17  N2    -56.56  30.0  3
 BV8  Var_54     H23  C19  C17  N2     63.99  30.0  3
 BV8  Var_55     H18  C18  C17  N2     58.15  30.0  3
 BV8  Var_56     H19  C18  C17  N2    178.02  30.0  3
 BV8  Var_57     H20  C18  C17  N2    -62.50  30.0  3
 BV8  Var_58     H21  C19  C17  C18    61.17  30.0  3
 BV8  Var_59     H22  C19  C17  C18  -178.97  30.0  3
 BV8  Var_60     H23  C19  C17  C18   -58.42  30.0  3
 BV8  Var_61     H16  N2   C17  C18    39.88  30.0  3
 BV8  Var_62     H16  N2   C17  C19   -84.10  30.0  3
 BV8  Var_63     H18  C18  C17  C19  -177.98  30.0  3
 BV8  Var_64     H19  C18  C17  C19   -58.11  30.0  3
 BV8  Var_65     H20  C18  C17  C19    61.37  30.0  3
 BV8  Var_66     H34  C29  C28  C21    42.68  30.0  2
 BV8  Var_67     H35  C29  C28  C21   -73.85  30.0  2
 BV8  Var_68     H26  N4   C1   O3   -172.11  30.0  1
 BV8  Var_69     H26  N4   C1   O4      8.96  30.0  1
 BV8  Var_70     H36  C30  C29  C28   -46.83  30.0  1
 BV8  Var_71     H37  C30  C29  C28  -162.57  30.0  1
 BV8  Var_72     H38  C31  C30  C29    71.06  30.0  1
 BV8  Var_73     H39  C31  C30  C29   -44.78  30.0  1
 BV8  Var_74     H32  C28  C29  C30   -72.97  30.0  3
 BV8  Var_75     H33  C28  C29  C30    43.78  30.0  3
 BV8  Var_76     H34  C29  C30  C31  -163.98  30.0  3
 BV8  Var_77     H35  C29  C30  C31   -48.29  30.0  3
 BV8  Var_78     H36  C30  C31  N5    -41.19  30.0  3
 BV8  Var_79     H37  C30  C31  N5     74.32  30.0  3
 BV8  Var_80     H5   C4   C2   N6    -58.53  30.0  2
 BV8  Var_81     H6   C4   C2   N6   -174.79  30.0  2
 BV8  Var_82     H1   C2   C4   C32  -172.96  30.0  3
 BV8  Var_83     H2   C2   C4   C32   -55.56  30.0  3
 BV8  Var_84     H5   C4   C32  O5    139.79  30.0  3
 BV8  Var_85     H6   C4   C32  O5   -105.18  30.0  3
 BV8  Var_86     H5   C4   C32  O6    -42.60  30.0  3
 BV8  Var_87     H6   C4   C32  O6     72.43  30.0  3
 BV8  Var_88     H48  C37  O10  P1   -125.43  30.0  1
 BV8  Var_89     H49  C37  O10  P1     -6.93  30.0  1
 BV8  Var_90     H52  C38  O16  P2    130.82  30.0  1
 BV8  Var_91     H53  C38  O16  P2     13.92  30.0  1

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
 BV8  chir_01  C15  N3   C16  C14  positiv
 BV8  chir_02  C21  N4   C20  C28  positiv
 BV8  chir_03  C33  C34  O7   S1   positiv
 BV8  chir_04  C34  O8   C35  C33  positiv
 BV8  chir_05  C35  O9   C34  C36  negativ
 BV8  chir_06  C36  O7   C35  C37  negativ
 BV8  chir_09  C39  O17  C38  C40  positiv
 BV8  chir_10  C40  O18  C39  C41  positiv
 BV8  chir_11  C41  O19  C40  C42  positiv
 BV8  chir_12  C42  O17  N7   C41  negativ
 BV8  chir_13  P1   O13  O12  O10  both
 BV8  chir_14  P2   O13  O16  O15  both

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
 BV8  plan-1  C2   0.020
 BV8  plan-1  C5   0.020
 BV8  plan-1  C31  0.020
 BV8  plan-1  N5   0.020
 BV8  plan-1  N6   0.020
 BV8  plan-1  S1   0.020
 BV8  plan-1  H40  0.020
 BV8  plan-2  C4   0.020
 BV8  plan-2  C32  0.020
 BV8  plan-2  O5   0.020
 BV8  plan-2  O6   0.020
 BV8  plan-2  H41  0.020
 BV8  plan-3  C1   0.020
 BV8  plan-3  N4   0.020
 BV8  plan-3  O3   0.020
 BV8  plan-3  O4   0.020
 BV8  plan-4  C3   0.020
 BV8  plan-4  C22  0.020
 BV8  plan-4  C23  0.020
 BV8  plan-4  C24  0.020
 BV8  plan-4  C25  0.020
 BV8  plan-4  C26  0.020
 BV8  plan-4  C27  0.020
 BV8  plan-4  H27  0.020
 BV8  plan-4  H28  0.020
 BV8  plan-4  H29  0.020
 BV8  plan-4  H30  0.020
 BV8  plan-4  H31  0.020
 BV8  plan-5  C6   0.020
 BV8  plan-5  C7   0.020
 BV8  plan-5  C8   0.020
 BV8  plan-5  C9   0.020
 BV8  plan-5  C10  0.020
 BV8  plan-5  C11  0.020
 BV8  plan-5  N1   0.020
 BV8  plan-5  C12  0.020
 BV8  plan-5  C13  0.020
 BV8  plan-5  C14  0.020
 BV8  plan-5  H8   0.020
 BV8  plan-5  H9   0.020
 BV8  plan-5  H10  0.020
 BV8  plan-5  H11  0.020
 BV8  plan-5  H12  0.020
 BV8  plan-5  H7   0.020
 BV8  plan-6  C42  0.020
 BV8  plan-6  N7   0.020
 BV8  plan-6  C43  0.020
 BV8  plan-6  N8   0.020
 BV8  plan-6  C44  0.020
 BV8  plan-6  C45  0.020
 BV8  plan-6  N9   0.020
 BV8  plan-6  C46  0.020
 BV8  plan-6  N10  0.020
 BV8  plan-6  C47  0.020
 BV8  plan-6  N11  0.020
 BV8  plan-6  H60  0.020
 BV8  plan-6  H61  0.020
 BV8  plan-7  C47  0.020
 BV8  plan-7  N11  0.020
 BV8  plan-7  H62  0.020
 BV8  plan-7  H63  0.020
 BV8  plan-8  C15  0.020
 BV8  plan-8  C16  0.020
 BV8  plan-8  O1   0.020
 BV8  plan-8  N2   0.020
 BV8  plan-8  C17  0.020
 BV8  plan-8  H16  0.020
 BV8  plan-9  C15  0.020
 BV8  plan-9  N3   0.020
 BV8  plan-9  C20  0.020
 BV8  plan-9  O2   0.020
 BV8  plan-9  C21  0.020
 BV8  plan-9  H24  0.020

