# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  4 03:23:38 2022
#   Inital geometry file: a 328 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@]3(NCCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O)OCc8ccccc8
#
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
 BVT  BVT  '3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{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]-2-[[(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]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid'  ligand  140  80  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BVT
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
 BVT  C1   C  CR5    0   0.475  47.4403  35.5814  51.3608
 BVT  C2   C  CR5    0   0.002  47.2943  36.8548  51.8872
 BVT  C3   C  C      0   0.402  47.5644  36.9980  53.2604
 BVT  C4   C  CR15   0   0.105  46.8143  37.0221  49.8389
 BVT  N1   N  N      0  -0.479  47.9373  35.9086  53.9419
 BVT  N2   N  N      0  -0.436  47.8101  34.4889  52.0254
 BVT  C5   C  CR16   0  -0.341  32.8942  49.2205  44.0976
 BVT  C6   C  CR16   0  -0.231  33.2653  49.7016  42.8567
 BVT  C7   C  CR16   0  -0.392  33.5725  48.8309  41.7977
 BVT  C8   C  CR16   0  -0.369  33.5112  47.4609  41.9617
 BVT  C9   C  CR56   0   0.297  33.1364  46.9437  43.2077
 BVT  C10  C  CR56   0   0.297  32.8370  47.8371  44.2600
 BVT  N3   N  NR15   0  -0.663  32.5147  47.0854  45.3519
 BVT  C11  C  CR15   0  -0.096  32.5972  45.7601  45.0284
 BVT  C12  C  CR5    0  -0.052  32.9712  45.6163  43.7224
 BVT  C13  C  CH2    0  -0.553  33.2701  44.3414  43.0090
 BVT  C14  C  CH1    0  -0.126  34.7811  44.1573  42.7824
 BVT  C15  C  C      0   0.540  35.5075  44.2079  44.1240
 BVT  O1   O  O      0  -0.588  35.4293  43.2655  44.9028
 BVT  N4   N  NH1    0  -0.527  36.1727  45.3374  44.3746
 BVT  C16  C  CH1    0  -0.125  36.8749  45.6151  45.6183
 BVT  C17  C  CH3    0  -0.688  36.7501  47.0959  45.9451
 BVT  C18  C  CH3    0  -0.670  38.3296  45.1730  45.5313
 BVT  N5   N  NH1    0  -0.640  35.0898  42.8955  42.1565
 BVT  C19  C  C      0   0.611  35.4452  42.7596  40.8696
 BVT  O2   O  O      0  -0.472  35.3844  43.6551  40.0439
 BVT  C20  C  CH1    0  -0.246  36.0507  41.3982  40.5292
 BVT  N6   N  NH1    0  -0.648  35.6209  40.9461  39.2327
 BVT  C21  C  C      0   0.713  34.3165  40.7529  38.9680
 BVT  O3   O  O      0  -0.354  33.4271  40.8803  39.7852
 BVT  O4   O  O2     0  -0.578  34.1282  40.3943  37.6951
 BVT  C22  C  CH2    0  -0.297  32.7782  40.1523  37.2807
 BVT  C23  C  CR6    0   0.326  32.8331  39.7634  35.8348
 BVT  C24  C  CR16   0  -0.397  32.8498  38.4226  35.4651
 BVT  C25  C  CR16   0  -0.246  32.9265  38.0601  34.1267
 BVT  C26  C  CR16   0  -0.270  32.9918  39.0398  33.1453
 BVT  C27  C  CR16   0  -0.220  32.9764  40.3815  33.5062
 BVT  C28  C  CR16   0  -0.344  32.8978  40.7397  34.8443
 BVT  C29  C  CH2    0  -0.413  37.5789  41.5106  40.5370
 BVT  C30  C  CH2    0  -0.379  38.1511  42.0202  41.8521
 BVT  C31  C  CH2    0  -0.417  39.6723  41.9802  41.8796
 BVT  C32  C  CH2    0  -0.420  40.2051  42.5761  43.1703
 BVT  N7   N  NH1    0  -0.590  41.6507  42.5032  43.2238
 BVT  C33  C  CT     0   0.371  42.2590  43.0269  44.3899
 BVT  N8   N  NH1    0  -0.587  41.9435  44.3970  44.5662
 BVT  C34  C  CH2    0  -0.311  42.4642  45.3236  43.5692
 BVT  C35  C  CH2    0  -0.503  42.0747  46.7489  43.9234
 BVT  C36  C  C      0   0.317  42.6649  47.3055  45.2348
 BVT  O5   O  O      0  -0.446  42.5775  48.5365  45.3961
 BVT  O6   O  OC    -1  -0.678  43.1910  46.4911  46.0290
 BVT  O7   O  O2     0  -0.512  43.6182  42.7132  44.2808
 BVT  S1   S  S2     0   0.025  41.7368  42.1698  46.0080
 BVT  C37  C  CH1    0  -0.199  43.4543  41.9844  46.5405
 BVT  O8   O  O2     0  -0.454  43.9010  40.6505  46.5372
 BVT  C38  C  CH1    0   0.112  44.2973  42.7401  45.5096
 BVT  C39  C  CH1    0  -0.078  45.5327  41.8454  45.3819
 BVT  O9   O  OH1    0  -0.684  46.2772  42.0901  44.2380
 BVT  C40  C  CH1    0  -0.070  44.8774  40.4619  45.5241
 BVT  C41  C  CH2    0  -0.191  45.7793  39.3413  46.0212
 BVT  O10  O  O2     0  -0.631  46.9306  39.1154  45.2377
 BVT  P1   P  P      0   1.365  46.9079  38.7449  43.6427
 BVT  O11  O  OP    -1  -0.868  48.2650  38.2260  43.3200
 BVT  O12  O  O      0  -0.658  46.3392  39.9238  42.8843
 BVT  O13  O  O2     0  -0.727  45.7571  37.6012  43.5596
 BVT  P2   P  P      0   1.326  45.6010  35.9967  43.9287
 BVT  O14  O  OP    -1  -0.848  45.5618  35.2450  42.6414
 BVT  O15  O  O      0  -0.766  44.4942  35.9087  44.9342
 BVT  O16  O  O2     0  -0.592  47.0374  35.6217  44.6276
 BVT  C42  C  CH2    0  -0.228  47.3308  35.9191  45.9780
 BVT  C43  C  CR15   0   0.021  47.5601  34.6286  46.7592
 BVT  O17  O  O      0  -0.488  48.0794  34.9668  48.0515
 BVT  C44  C  CR15   0  -0.079  46.3043  33.8063  47.0218
 BVT  O18  O  OH1    0  -0.690  46.6829  32.4620  47.1952
 BVT  C45  C  CR15   0   0.019  45.8259  34.4141  48.3420
 BVT  O19  O  OH1    0  -0.650  45.0170  33.5820  49.1207
 BVT  C46  C  CR15   0   0.212  47.1561  34.6486  49.0543
 BVT  N9   N  NR5    0  -0.518  47.1218  35.7021  50.0368
 BVT  N10  N  N      0  -0.450  46.9062  37.7415  50.9161
 BVT  C47  C  C1     0   0.061  48.0377  34.7470  53.3016
 BVT  N11  N  NH2    0  -0.798  47.4626  38.1647  53.8988
 BVT  H1   H  HCR5   0   0.312  46.5326  37.4003  48.8674
 BVT  H4   H  HCR6   0   0.241  33.8621  49.2446  40.8403
 BVT  H5   H  HCR6   0   0.263  33.7507  46.7981  41.1378
 BVT  H6   H  HNR5   0   0.401  32.2405  47.4452  46.2509
 BVT  H7   H  HCR5   0   0.287  32.3861  45.0006  45.7655
 BVT  H8   H  HCH2   0   0.289  32.7809  44.3142  42.0317
 BVT  H9   H  HCH2   0   0.199  32.8905  43.4903  43.5788
 BVT  H10  H  HCH1   0   0.199  35.1390  44.9507  42.1248
 BVT  H11  H  HNH1   0   0.442  36.2053  46.0461  43.6580
 BVT  H12  H  HCH1   0   0.230  36.3771  45.0422  46.4022
 BVT  H13  H  HCH3   0   0.267  37.2469  47.3163  46.8896
 BVT  H14  H  HCH3   0   0.207  37.2187  47.7110  45.1735
 BVT  H15  H  HCH3   0   0.254  35.7052  47.3953  46.0341
 BVT  H16  H  HCH3   0   0.242  38.8463  45.3616  46.4730
 BVT  H17  H  HCH3   0   0.259  38.4074  44.1078  45.3121
 BVT  H18  H  HCH3   0   0.225  38.8559  45.7184  44.7454
 BVT  H19  H  HNH1   0   0.402  35.1407  42.0906  42.7634
 BVT  H20  H  HCH1   0   0.249  35.7592  40.6659  41.2898
 BVT  H21  H  HNH1   0   0.409  36.2916  40.9044  38.4812
 BVT  H22  H  HCH2   0   0.247  32.1746  41.0518  37.4203
 BVT  H23  H  HCH2   0   0.240  32.3392  39.3517  37.8793
 BVT  H24  H  HCR6   0   0.229  32.7979  37.6552  36.2287
 BVT  H25  H  HCR6   0   0.263  32.9346  37.0136  33.8508
 BVT  H26  H  HCR6   0   0.253  33.0502  38.7598  32.1014
 BVT  H27  H  HCR6   0   0.225  33.0231  41.1490  32.7445
 BVT  H28  H  HCR6   0   0.242  32.8807  41.7872  35.1223
 BVT  H29  H  HCH2   0   0.256  37.9845  40.5177  40.3229
 BVT  H30  H  HCH2   0   0.248  37.8957  42.1651  39.7191
 BVT  H31  H  HCH2   0   0.231  37.8228  43.0479  42.0372
 BVT  H32  H  HCH2   0   0.169  37.7606  41.4201  42.6802
 BVT  H33  H  HCH2   0   0.216  40.0110  40.9440  41.7753
 BVT  H34  H  HCH2   0   0.175  40.0816  42.5320  41.0284
 BVT  H35  H  HCH2   0   0.295  39.8966  43.6195  43.2401
 BVT  H36  H  HNH1   0   0.373  41.9563  41.5473  43.0827
 BVT  H38  H  HNH1   0   0.363  42.2261  44.7335  45.4798
 BVT  H40  H  HCH2   0   0.248  42.0459  45.0664  42.5947
 BVT  H41  H  HCH2   0   0.216  43.5558  45.2611  43.4693
 BVT  H42  H  HCH2   0   0.112  42.3659  47.4078  43.1004
 BVT  H43  H  HCH2   0   0.219  40.9819  46.8210  43.9841
 BVT  H45  H  HCH1   0   0.292  43.5604  42.3883  47.5488
 BVT  H46  H  HCH1   0   0.271  44.5134  43.7665  45.8272
 BVT  H47  H  HCH1   0   0.239  46.1473  42.0100  46.2816
 BVT  H48  H  HOH1   0   0.446  46.2622  41.2922  43.6516
 BVT  H49  H  HCH1   0   0.287  44.3947  40.1733  44.5827
 BVT  H50  H  HCH2   0   0.203  46.1369  39.6031  47.0202
 BVT  H51  H  HCH2   0   0.211  45.1881  38.4229  46.1126
 BVT  H54  H  HCH2   0   0.274  48.2484  36.5126  46.0105
 BVT  H55  H  HCH2   0   0.185  46.5473  36.5126  46.4552
 BVT  H56  H  HCR5   0   0.299  48.3080  34.0249  46.2351
 BVT  H57  H  HCR5   0   0.255  45.5590  33.9240  46.2305
 BVT  H58  H  HOH1   0   0.425  45.9739  32.0120  47.6685
 BVT  H59  H  HCR5   0   0.247  45.3337  35.3720  48.1328
 BVT  H60  H  HOH1   0   0.475  44.1026  33.6820  48.8378
 BVT  H61  H  HCR5   0   0.205  47.4508  33.7447  49.5985
 BVT  H62  H  H      0   0.297  48.3447  33.9041  53.9120
 BVT  H63  H  HNH2   0   0.359  47.6760  38.2273  54.8794
 BVT  H64  H  HNH2   0   0.403  47.1954  39.0030  53.4132
 BVT  H37  H  HCH2   0   0.302  39.7387  42.0548  44.0227
 BVT  H2   H  HCR6   0   0.244  32.6600  49.8931  44.9132
 BVT  H3   H  HCR6   0   0.258  33.3225  50.7708  42.6977

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
 BVT  C25  C26  aromatic  1.388  0.020  1.388
 BVT  C25  C24  aromatic  1.389  0.020  1.389
 BVT  C26  C27  aromatic  1.389  0.020  1.389
 BVT  C24  C23  aromatic  1.391  0.020  1.391
 BVT  C27  C28  aromatic  1.387  0.020  1.387
 BVT  C23  C28  aromatic  1.392  0.020  1.392
 BVT  C23  C22  single    1.498  0.020  1.498
 BVT  C22  O4   single    1.433  0.020  1.433
 BVT  O4   C21  single    1.336  0.020  1.336
 BVT  C21  N6   single    1.345  0.020  1.345
 BVT  C21  O3   double    1.215  0.020  1.215
 BVT  N6   C20  single    1.439  0.020  1.439
 BVT  C29  C20  single    1.532  0.020  1.532
 BVT  C29  C30  single    1.522  0.020  1.522
 BVT  C20  C19  single    1.528  0.020  1.528
 BVT  C31  C30  single    1.522  0.020  1.522
 BVT  C31  C32  single    1.518  0.020  1.518
 BVT  C19  O2   double    1.220  0.020  1.220
 BVT  C19  N5   single    1.342  0.020  1.342
 BVT  C35  C34  single    1.519  0.020  1.519
 BVT  C35  C36  single    1.542  0.020  1.542
 BVT  N7   C32  single    1.448  0.020  1.448
 BVT  N7   C33  single    1.416  0.020  1.416
 BVT  N5   C14  single    1.442  0.020  1.442
 BVT  C34  N8   single    1.457  0.020  1.457
 BVT  C36  O5   deloc     1.245  0.020  1.245
 BVT  C36  O6   deloc     1.253  0.020  1.253
 BVT  C33  N8   single    1.417  0.020  1.417
 BVT  C33  O7   single    1.399  0.020  1.399
 BVT  C33  S1   single    1.904  0.020  1.904
 BVT  O7   C38  single    1.404  0.020  1.404
 BVT  C14  C13  single    1.539  0.020  1.539
 BVT  C14  C15  single    1.526  0.020  1.526
 BVT  C8   C7   aromatic  1.381  0.020  1.381
 BVT  C8   C9   aromatic  1.400  0.020  1.400
 BVT  C13  C12  single    1.491  0.020  1.491
 BVT  O9   C39  single    1.387  0.020  1.387
 BVT  C7   C6   aromatic  1.405  0.020  1.405
 BVT  S1   C37  single    1.808  0.020  1.808
 BVT  O1   C15  double    1.225  0.020  1.225
 BVT  C9   C12  aromatic  1.433  0.020  1.433
 BVT  C9   C10  aromatic  1.412  0.020  1.412
 BVT  C38  C39  single    1.531  0.020  1.531
 BVT  C38  C37  single    1.531  0.020  1.531
 BVT  C12  C11  aromatic  1.366  0.020  1.366
 BVT  C15  N4   single    1.335  0.020  1.335
 BVT  C6   C5   aromatic  1.382  0.020  1.382
 BVT  C39  C40  single    1.537  0.020  1.537
 BVT  O8   C37  single    1.407  0.020  1.407
 BVT  O8   C40  single    1.420  0.020  1.420
 BVT  C10  C5   aromatic  1.394  0.020  1.394
 BVT  C10  N3   aromatic  1.364  0.020  1.364
 BVT  C11  N3   aromatic  1.367  0.020  1.367
 BVT  C40  C41  single    1.522  0.020  1.522
 BVT  N4   C16  single    1.455  0.020  1.455
 BVT  C16  C18  single    1.523  0.020  1.523
 BVT  C16  C17  single    1.522  0.020  1.522
 BVT  O12  P1   deloc     1.513  0.020  1.513
 BVT  C41  O10  single    1.411  0.020  1.411
 BVT  O10  P1   single    1.638  0.020  1.638
 BVT  O11  P1   deloc     1.488  0.020  1.488
 BVT  P1   O13  single    1.625  0.020  1.625
 BVT  O13  P2   single    1.654  0.020  1.654
 BVT  O15  P2   deloc     1.498  0.020  1.498
 BVT  P2   O14  deloc     1.491  0.020  1.491
 BVT  P2   O16  single    1.641  0.020  1.641
 BVT  O16  C42  single    1.414  0.020  1.414
 BVT  C42  C43  single    1.526  0.020  1.526
 BVT  O17  C43  single    1.433  0.020  1.433
 BVT  O17  C46  single    1.400  0.020  1.400
 BVT  C43  C44  single    1.524  0.020  1.524
 BVT  C47  N2   aromatic  1.322  0.020  1.322
 BVT  C47  N1   aromatic  1.330  0.020  1.330
 BVT  N2   C1   aromatic  1.331  0.020  1.331
 BVT  N1   C3   aromatic  1.338  0.020  1.338
 BVT  C1   N9   aromatic  1.367  0.020  1.367
 BVT  C1   C2   aromatic  1.386  0.020  1.386
 BVT  C46  N9   single    1.441  0.020  1.441
 BVT  C46  C45  single    1.527  0.020  1.527
 BVT  C3   C2   aromatic  1.407  0.020  1.407
 BVT  C3   N11  single    1.334  0.020  1.334
 BVT  C44  O18  single    1.407  0.020  1.407
 BVT  C44  C45  single    1.530  0.020  1.530
 BVT  N9   C4   aromatic  1.370  0.020  1.370
 BVT  C2   N10  aromatic  1.371  0.020  1.371
 BVT  C4   N10  aromatic  1.299  0.020  1.299
 BVT  C45  O19  single    1.398  0.020  1.398
 BVT  C4   H1   single    0.930  0.020  1.080
 BVT  C5   H2   single    0.930  0.020  1.080
 BVT  C6   H3   single    0.930  0.020  1.080
 BVT  C7   H4   single    0.930  0.020  1.080
 BVT  C8   H5   single    0.930  0.020  1.080
 BVT  N3   H6   single    0.860  0.020  1.020
 BVT  C11  H7   single    0.930  0.020  1.080
 BVT  C13  H8   single    0.970  0.020  1.090
 BVT  C13  H9   single    0.970  0.020  1.090
 BVT  C14  H10  single    0.970  0.020  1.090
 BVT  N4   H11  single    0.860  0.020  1.020
 BVT  C16  H12  single    0.970  0.020  1.090
 BVT  C17  H13  single    0.970  0.020  1.090
 BVT  C17  H14  single    0.970  0.020  1.090
 BVT  C17  H15  single    0.970  0.020  1.090
 BVT  C18  H16  single    0.970  0.020  1.090
 BVT  C18  H17  single    0.970  0.020  1.090
 BVT  C18  H18  single    0.970  0.020  1.090
 BVT  N5   H19  single    0.860  0.020  1.020
 BVT  C20  H20  single    0.970  0.020  1.090
 BVT  N6   H21  single    0.860  0.020  1.020
 BVT  C22  H22  single    0.970  0.020  1.090
 BVT  C22  H23  single    0.970  0.020  1.090
 BVT  C24  H24  single    0.930  0.020  1.080
 BVT  C25  H25  single    0.930  0.020  1.080
 BVT  C26  H26  single    0.930  0.020  1.080
 BVT  C27  H27  single    0.930  0.020  1.080
 BVT  C28  H28  single    0.930  0.020  1.080
 BVT  C29  H29  single    0.970  0.020  1.090
 BVT  C29  H30  single    0.970  0.020  1.090
 BVT  C30  H31  single    0.970  0.020  1.090
 BVT  C30  H32  single    0.970  0.020  1.090
 BVT  C31  H33  single    0.970  0.020  1.090
 BVT  C31  H34  single    0.970  0.020  1.090
 BVT  C32  H35  single    0.970  0.020  1.090
 BVT  N7   H36  single    0.890  0.020  1.040
 BVT  N8   H38  single    0.890  0.020  1.040
 BVT  C34  H40  single    0.970  0.020  1.090
 BVT  C34  H41  single    0.970  0.020  1.090
 BVT  C35  H42  single    0.970  0.020  1.090
 BVT  C35  H43  single    0.970  0.020  1.090
 BVT  C37  H45  single    0.970  0.020  1.090
 BVT  C38  H46  single    0.970  0.020  1.090
 BVT  C39  H47  single    0.970  0.020  1.090
 BVT  O9   H48  single    0.850  0.020  0.980
 BVT  C40  H49  single    0.970  0.020  1.090
 BVT  C41  H50  single    0.970  0.020  1.090
 BVT  C41  H51  single    0.970  0.020  1.090
 BVT  C42  H54  single    0.970  0.020  1.090
 BVT  C42  H55  single    0.970  0.020  1.090
 BVT  C43  H56  single    0.970  0.020  1.090
 BVT  C44  H57  single    0.970  0.020  1.090
 BVT  O18  H58  single    0.850  0.020  0.980
 BVT  C45  H59  single    0.970  0.020  1.090
 BVT  O19  H60  single    0.850  0.020  0.980
 BVT  C46  H61  single    0.970  0.020  1.090
 BVT  C47  H62  single    0.930  0.020  1.080
 BVT  N11  H63  single    0.860  0.020  1.020
 BVT  N11  H64  single    0.860  0.020  1.020
 BVT  C32  H37  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
 BVT  N9   C1   N2   128.37  3.000
 BVT  N9   C1   C2   105.20  3.000
 BVT  N2   C1   C2   126.43  3.000
 BVT  N10  C2   C3   132.83  3.000
 BVT  N10  C2   C1   110.80  3.000
 BVT  C3   C2   C1   116.37  3.000
 BVT  N11  C3   N1   119.32  3.000
 BVT  N11  C3   C2   122.79  3.000
 BVT  N1   C3   C2   117.89  3.000
 BVT  H1   C4   N10  124.79  3.000
 BVT  H1   C4   N9   121.74  3.000
 BVT  N10  C4   N9   113.47  3.000
 BVT  C47  N1   C3   119.13  3.000
 BVT  C47  N2   C1   111.69  3.000
 BVT  H2   C5   C10  121.32  3.000
 BVT  H2   C5   C6   121.22  3.000
 BVT  C10  C5   C6   117.47  3.000
 BVT  H3   C6   C7   119.33  3.000
 BVT  H3   C6   C5   119.35  3.000
 BVT  C7   C6   C5   121.32  3.000
 BVT  H4   C7   C8   119.74  3.000
 BVT  H4   C7   C6   119.23  3.000
 BVT  C8   C7   C6   121.03  3.000
 BVT  H5   C8   C9   120.64  3.000
 BVT  H5   C8   C7   120.42  3.000
 BVT  C9   C8   C7   118.94  3.000
 BVT  C12  C9   C10  107.09  3.000
 BVT  C10  C9   C8   119.08  3.000
 BVT  C12  C9   C8   133.83  3.000
 BVT  N3   C10  C9   107.33  3.000
 BVT  N3   C10  C5   130.52  3.000
 BVT  C9   C10  C5   122.15  3.000
 BVT  H6   N3   C11  125.07  3.000
 BVT  H6   N3   C10  125.61  3.000
 BVT  C11  N3   C10  109.31  3.000
 BVT  H7   C11  C12  129.23  3.000
 BVT  H7   C11  N3   120.59  3.000
 BVT  C12  C11  N3   110.17  3.000
 BVT  C13  C12  C11  127.03  3.000
 BVT  C11  C12  C9   106.11  3.000
 BVT  C13  C12  C9   126.65  3.000
 BVT  H9   C13  H8   106.95  3.000
 BVT  H9   C13  C14  108.95  3.000
 BVT  H8   C13  C14  107.74  3.000
 BVT  H9   C13  C12  110.30  3.000
 BVT  H8   C13  C12  111.05  3.000
 BVT  C14  C13  C12  111.68  3.000
 BVT  H10  C14  N5   107.73  3.000
 BVT  H10  C14  C15  110.46  3.000
 BVT  N5   C14  C15  107.98  3.000
 BVT  H10  C14  C13  108.90  3.000
 BVT  C15  C14  C13  109.50  3.000
 BVT  N5   C14  C13  112.26  3.000
 BVT  N4   C15  O1   124.30  3.000
 BVT  N4   C15  C14  115.49  3.000
 BVT  O1   C15  C14  120.18  3.000
 BVT  H11  N4   C16  117.24  3.000
 BVT  H11  N4   C15  118.52  3.000
 BVT  C16  N4   C15  124.24  3.000
 BVT  H12  C16  C18  108.93  3.000
 BVT  H12  C16  C17  108.62  3.000
 BVT  C18  C16  C17  111.91  3.000
 BVT  H12  C16  N4   107.08  3.000
 BVT  C17  C16  N4   109.26  3.000
 BVT  C18  C16  N4   110.90  3.000
 BVT  H15  C17  H14  108.31  3.000
 BVT  H15  C17  H13  108.09  3.000
 BVT  H14  C17  H13  107.63  3.000
 BVT  H15  C17  C16  111.30  3.000
 BVT  H14  C17  C16  111.17  3.000
 BVT  H13  C17  C16  110.22  3.000
 BVT  H18  C18  H17  107.99  3.000
 BVT  H18  C18  H16  107.86  3.000
 BVT  H17  C18  H16  107.98  3.000
 BVT  H18  C18  C16  110.89  3.000
 BVT  H17  C18  C16  111.30  3.000
 BVT  H16  C18  C16  110.67  3.000
 BVT  H19  N5   C19  118.85  3.000
 BVT  H19  N5   C14  116.59  3.000
 BVT  C19  N5   C14  124.17  3.000
 BVT  C20  C19  O2   121.54  3.000
 BVT  O2   C19  N5   124.17  3.000
 BVT  C20  C19  N5   114.12  3.000
 BVT  H20  C20  C29  108.12  3.000
 BVT  H20  C20  N6   109.65  3.000
 BVT  C29  C20  N6   109.00  3.000
 BVT  H20  C20  C19  109.60  3.000
 BVT  C29  C20  C19  109.18  3.000
 BVT  N6   C20  C19  111.24  3.000
 BVT  H21  N6   C21  119.51  3.000
 BVT  H21  N6   C20  119.08  3.000
 BVT  C21  N6   C20  120.81  3.000
 BVT  O4   C21  O3   124.47  3.000
 BVT  O3   C21  N6   124.25  3.000
 BVT  O4   C21  N6   111.28  3.000
 BVT  C22  O4   C21  116.99  3.000
 BVT  H23  C22  H22  108.16  3.000
 BVT  H23  C22  C23  110.70  3.000
 BVT  H22  C22  C23  110.94  3.000
 BVT  H23  C22  O4   110.13  3.000
 BVT  H22  C22  O4   110.16  3.000
 BVT  C23  C22  O4   106.76  3.000
 BVT  C28  C23  C24  119.10  3.000
 BVT  C28  C23  C22  120.41  3.000
 BVT  C24  C23  C22  120.48  3.000
 BVT  H24  C24  C25  119.80  3.000
 BVT  H24  C24  C23  119.65  3.000
 BVT  C25  C24  C23  120.56  3.000
 BVT  H25  C25  C26  120.12  3.000
 BVT  H25  C25  C24  119.90  3.000
 BVT  C26  C25  C24  119.98  3.000
 BVT  H26  C26  C27  120.07  3.000
 BVT  H26  C26  C25  120.11  3.000
 BVT  C27  C26  C25  119.82  3.000
 BVT  H27  C27  C28  119.88  3.000
 BVT  H27  C27  C26  120.09  3.000
 BVT  C28  C27  C26  120.03  3.000
 BVT  H28  C28  C27  119.85  3.000
 BVT  H28  C28  C23  119.64  3.000
 BVT  C27  C28  C23  120.51  3.000
 BVT  H30  C29  H29  106.82  3.000
 BVT  H30  C29  C30  109.68  3.000
 BVT  H29  C29  C30  109.49  3.000
 BVT  H30  C29  C20  109.19  3.000
 BVT  H29  C29  C20  107.59  3.000
 BVT  C30  C29  C20  113.82  3.000
 BVT  H32  C30  H31  106.24  3.000
 BVT  H32  C30  C31  109.17  3.000
 BVT  H31  C30  C31  108.75  3.000
 BVT  H32  C30  C29  109.64  3.000
 BVT  H31  C30  C29  110.35  3.000
 BVT  C31  C30  C29  112.49  3.000
 BVT  H34  C31  H33  106.71  3.000
 BVT  H34  C31  C32  109.41  3.000
 BVT  H33  C31  C32  110.10  3.000
 BVT  H34  C31  C30  110.29  3.000
 BVT  H33  C31  C30  109.41  3.000
 BVT  C32  C31  C30  110.85  3.000
 BVT  H37  C32  H35  106.45  3.000
 BVT  H37  C32  N7   111.70  3.000
 BVT  H35  C32  N7   109.16  3.000
 BVT  H37  C32  C31  108.86  3.000
 BVT  H35  C32  C31  109.31  3.000
 BVT  N7   C32  C31  111.22  3.000
 BVT  H36  N7   C33  109.51  3.000
 BVT  H36  N7   C32  110.08  3.000
 BVT  C33  N7   C32  116.15  3.000
 BVT  S1   C33  O7   103.40  3.000
 BVT  S1   C33  N8   105.58  3.000
 BVT  O7   C33  N8   116.28  3.000
 BVT  S1   C33  N7   114.56  3.000
 BVT  O7   C33  N7   105.68  3.000
 BVT  N8   C33  N7   111.38  3.000
 BVT  H38  N8   C34  107.81  3.000
 BVT  H38  N8   C33  111.77  3.000
 BVT  C34  N8   C33  116.75  3.000
 BVT  H41  C34  H40  106.65  3.000
 BVT  H41  C34  C35  109.24  3.000
 BVT  H40  C34  C35  109.33  3.000
 BVT  H41  C34  N8   112.41  3.000
 BVT  H40  C34  N8   108.91  3.000
 BVT  C35  C34  N8   110.20  3.000
 BVT  H43  C35  H42  105.51  3.000
 BVT  H43  C35  C36  108.10  3.000
 BVT  H42  C35  C36  108.69  3.000
 BVT  H43  C35  C34  109.26  3.000
 BVT  H42  C35  C34  108.75  3.000
 BVT  C36  C35  C34  116.02  3.000
 BVT  O6   C36  O5   126.16  3.000
 BVT  O6   C36  C35  117.71  3.000
 BVT  O5   C36  C35  116.12  3.000
 BVT  C38  O7   C33  113.41  3.000
 BVT  C37  S1   C33   92.06  3.000
 BVT  H45  C37  C38  112.70  3.000
 BVT  H45  C37  O8   108.80  3.000
 BVT  C38  C37  O8   106.95  3.000
 BVT  H45  C37  S1   109.06  3.000
 BVT  O8   C37  S1   113.47  3.000
 BVT  C38  C37  S1   105.91  3.000
 BVT  C40  O8   C37  110.24  3.000
 BVT  H46  C38  C39  114.35  3.000
 BVT  H46  C38  C37  112.07  3.000
 BVT  C39  C38  C37  102.25  3.000
 BVT  H46  C38  O7   111.52  3.000
 BVT  C37  C38  O7   108.27  3.000
 BVT  C39  C38  O7   107.83  3.000
 BVT  H47  C39  C40  107.25  3.000
 BVT  H47  C39  O9   110.35  3.000
 BVT  C40  C39  O9   117.64  3.000
 BVT  H47  C39  C38  107.14  3.000
 BVT  C40  C39  C38  100.03  3.000
 BVT  O9   C39  C38  113.52  3.000
 BVT  H48  O9   C39  109.77  3.000
 BVT  H49  C40  C41  110.33  3.000
 BVT  H49  C40  C39  110.19  3.000
 BVT  C41  C40  C39  116.12  3.000
 BVT  H49  C40  O8   110.17  3.000
 BVT  C41  C40  O8   105.80  3.000
 BVT  C39  C40  O8   103.87  3.000
 BVT  H51  C41  H50  107.52  3.000
 BVT  H51  C41  O10  110.63  3.000
 BVT  H50  C41  O10  106.20  3.000
 BVT  H51  C41  C40  108.94  3.000
 BVT  H50  C41  C40  108.42  3.000
 BVT  O10  C41  C40  114.84  3.000
 BVT  P1   O10  C41  124.46  3.000
 BVT  O13  P1   O12  104.87  3.000
 BVT  O13  P1   O11  112.91  3.000
 BVT  O12  P1   O11  120.38  3.000
 BVT  O13  P1   O10  102.65  3.000
 BVT  O11  P1   O10  106.11  3.000
 BVT  O12  P1   O10  108.49  3.000
 BVT  P2   O13  P1   137.60  3.000
 BVT  O16  P2   O15  110.33  3.000
 BVT  O16  P2   O14  105.99  3.000
 BVT  O15  P2   O14  122.03  3.000
 BVT  O16  P2   O13  103.55  3.000
 BVT  O14  P2   O13  107.39  3.000
 BVT  O15  P2   O13  106.06  3.000
 BVT  C42  O16  P2   122.72  3.000
 BVT  H55  C42  H54  107.09  3.000
 BVT  H55  C42  C43  110.09  3.000
 BVT  H54  C42  C43  108.52  3.000
 BVT  H55  C42  O16  112.50  3.000
 BVT  H54  C42  O16  108.47  3.000
 BVT  C43  C42  O16  110.02  3.000
 BVT  H56  C43  C44  110.36  3.000
 BVT  H56  C43  O17  108.32  3.000
 BVT  C44  C43  O17  105.70  3.000
 BVT  H56  C43  C42  108.90  3.000
 BVT  C44  C43  C42  114.88  3.000
 BVT  O17  C43  C42  108.45  3.000
 BVT  C46  O17  C43  110.69  3.000
 BVT  H57  C44  C45  111.63  3.000
 BVT  H57  C44  O18  112.05  3.000
 BVT  C45  C44  O18  110.93  3.000
 BVT  H57  C44  C43  112.27  3.000
 BVT  C45  C44  C43  101.07  3.000
 BVT  O18  C44  C43  108.36  3.000
 BVT  H58  O18  C44  107.97  3.000
 BVT  H59  C45  C46  110.22  3.000
 BVT  H59  C45  O19  111.50  3.000
 BVT  C46  C45  O19  109.62  3.000
 BVT  H59  C45  C44  108.82  3.000
 BVT  O19  C45  C44  115.16  3.000
 BVT  C46  C45  C44  101.02  3.000
 BVT  H60  O19  C45  108.92  3.000
 BVT  H61  C46  N9   105.72  3.000
 BVT  H61  C46  C45  109.83  3.000
 BVT  N9   C46  C45  114.18  3.000
 BVT  H61  C46  O17  111.47  3.000
 BVT  C45  C46  O17  105.98  3.000
 BVT  N9   C46  O17  109.76  3.000
 BVT  C46  N9   C4   127.69  3.000
 BVT  C4   N9   C1   106.10  3.000
 BVT  C46  N9   C1   126.17  3.000
 BVT  C4   N10  C2   104.43  3.000
 BVT  H62  C47  N2   116.12  3.000
 BVT  H62  C47  N1   115.40  3.000
 BVT  N2   C47  N1   128.48  3.000
 BVT  H64  N11  H63  118.41  3.000
 BVT  H64  N11  C3   121.24  3.000
 BVT  H63  N11  C3   120.34  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
 BVT  CONST_01  N1   C47  N2   C1      0.00   0.0  0
 BVT  CONST_02  N10  C4   N9   C1      0.00   0.0  0
 BVT  CONST_03  N1   C3   C2   C1      0.00   0.0  0
 BVT  CONST_04  C4   N10  C2   C1      0.00   0.0  0
 BVT  CONST_05  C47  N2   C1   C2      0.00   0.0  0
 BVT  CONST_06  C4   N9   C1   C2      0.00   0.0  0
 BVT  CONST_07  C47  N1   C3   C2      0.00   0.0  0
 BVT  CONST_08  N9   C4   N10  C2      0.00   0.0  0
 BVT  CONST_09  N2   C47  N1   C3      0.00   0.0  0
 BVT  CONST_10  N2   C1   C2   C3      0.00   0.0  0
 BVT  CONST_11  N9   C1   C2   C3    180.00   0.0  0
 BVT  CONST_12  C4   N10  C2   C3    180.00   0.0  0
 BVT  CONST_13  N2   C1   N9   C4    180.00   0.0  0
 BVT  CONST_14  N10  C2   C3   N1    180.00   0.0  0
 BVT  CONST_15  N10  C2   C1   N2    180.00   0.0  0
 BVT  CONST_16  C8   C7   C6   C5      0.00   0.0  0
 BVT  CONST_17  C8   C9   C10  C5      0.00   0.0  0
 BVT  CONST_18  C12  C9   C10  C5    180.00   0.0  0
 BVT  CONST_19  C11  N3   C10  C5    180.00   0.0  0
 BVT  CONST_20  C9   C8   C7   C6      0.00   0.0  0
 BVT  CONST_21  C9   C10  C5   C6      0.00   0.0  0
 BVT  CONST_22  N3   C10  C5   C6    180.00   0.0  0
 BVT  CONST_23  C12  C9   C8   C7    180.00   0.0  0
 BVT  CONST_24  C10  C9   C8   C7      0.00   0.0  0
 BVT  CONST_25  C10  C5   C6   C7      0.00   0.0  0
 BVT  CONST_26  C11  C12  C9   C8    180.00   0.0  0
 BVT  CONST_27  N3   C10  C9   C8    180.00   0.0  0
 BVT  CONST_28  N3   C11  C12  C9      0.00   0.0  0
 BVT  CONST_29  C11  N3   C10  C9      0.00   0.0  0
 BVT  CONST_30  C11  C12  C9   C10     0.00   0.0  0
 BVT  CONST_31  C12  C11  N3   C10     0.00   0.0  0
 BVT  CONST_32  C12  C9   C10  N3      0.00   0.0  0
 BVT  CONST_33  C26  C25  C24  C23     0.00   0.0  0
 BVT  CONST_34  C26  C27  C28  C23     0.00   0.0  0
 BVT  CONST_35  C27  C26  C25  C24     0.00   0.0  0
 BVT  CONST_36  C27  C28  C23  C24     0.00   0.0  0
 BVT  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 BVT  CONST_38  C28  C23  C24  C25     0.00   0.0  0
 BVT  CONST_39  C47  N2   C1   N9    180.00   0.0  0
 BVT  CONST_40  N10  C2   C1   N9      0.00   0.0  0
 BVT  CONST_41  C46  N9   C1   C2    180.00   0.0  0
 BVT  CONST_42  C46  N9   C1   N2      0.00   0.0  0
 BVT  CONST_43  N10  C4   N9   C46   180.00   0.0  0
 BVT  CONST_44  N11  C3   C2   C1    180.00   0.0  0
 BVT  CONST_45  C13  C12  C9   C8      0.00   0.0  0
 BVT  CONST_46  C13  C12  C9   C10   180.00   0.0  0
 BVT  CONST_47  C13  C12  C11  N3    180.00   0.0  0
 BVT  CONST_48  C25  C24  C23  C22   180.00   0.0  0
 BVT  CONST_49  C27  C28  C23  C22   180.00   0.0  0
 BVT  CONST_50  N11  C3   C2   N10     0.00   0.0  0
 BVT  CONST_51  N11  C3   N1   C47   180.00   0.0  0
 BVT  CONST_52  H62  C47  N2   C1    180.00   0.0  0
 BVT  CONST_53  H1   C4   N9   C1    180.00   0.0  0
 BVT  CONST_54  H4   C7   C6   C5    180.00   0.0  0
 BVT  CONST_55  H6   N3   C10  C5      0.00   0.0  0
 BVT  CONST_56  H5   C8   C7   C6    180.00   0.0  0
 BVT  CONST_57  H2   C5   C6   C7    180.00   0.0  0
 BVT  CONST_58  H3   C6   C7   C8    180.00   0.0  0
 BVT  CONST_59  H7   C11  C12  C9    180.00   0.0  0
 BVT  CONST_60  H25  C25  C24  C23   180.00   0.0  0
 BVT  CONST_61  H27  C27  C28  C23   180.00   0.0  0
 BVT  CONST_62  H26  C26  C25  C24   180.00   0.0  0
 BVT  CONST_63  H28  C28  C23  C24   180.00   0.0  0
 BVT  CONST_64  H24  C24  C25  C26   180.00   0.0  0
 BVT  CONST_65  H63  N11  C3   C2    180.00   0.0  0
 BVT  CONST_66  H64  N11  C3   C2      0.00   0.0  0
 BVT  CONST_67  C20  C19  N5   C14   180.00   0.0  0
 BVT  CONST_68  O2   C19  N5   C14     0.00   0.0  0
 BVT  CONST_69  C16  N4   C15  C14   180.00   0.0  0
 BVT  CONST_70  C16  N4   C15  O1      0.00   0.0  0
 BVT  CONST_71  H11  N4   C15  C14     0.00   0.0  0
 BVT  CONST_72  H19  N5   C19  O2    180.00   0.0  0
 BVT  Var_01    C14  C13  C12  C9     68.29  30.0  2
 BVT  Var_02    C24  C23  C22  O4     95.71  30.0  2
 BVT  Var_03    C23  C22  O4   C21  -179.70  30.0  2
 BVT  Var_04    C33  N7   C32  C31  -179.76  30.0  2
 BVT  Var_05    C35  C34  N8   C33  -178.30  30.0  1
 BVT  Var_06    C43  C42  O16  P2    116.92  30.0  3
 BVT  Var_07    C18  C16  N4   C15    91.40  30.0  3
 BVT  Var_08    O4   C21  N6   C20   177.12  30.0  2
 BVT  Var_09    C31  C30  C29  C20   173.90  30.0  3
 BVT  Var_10    C32  C31  C30  C29   176.45  30.0  1
 BVT  Var_11    N7   C32  C31  C30   178.16  30.0  3
 BVT  Var_12    C36  C35  C34  N8     64.20  30.0  2
 BVT  Var_13    O5   C36  C35  C34   166.00  30.0  3
 BVT  Var_14    O12  P1   O10  C41    64.83  30.0  3
 BVT  Var_15    O15  P2   O13  P1    120.22  30.0  3
 BVT  Var_16    H16  C18  C16  N4   -178.69  30.0  3
 BVT  Var_17    H13  C17  C16  N4    178.39  30.0  3
 BVT  Var_18    H50  C41  O10  P1   -177.73  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
 BVT  chir_01  C14  N5   C13  C15  negativ
 BVT  chir_02  C20  N6   C19  C29  positiv
 BVT  chir_03  C33  O7   S1   N8   negativ
 BVT  chir_04  C37  S1   O8   C38  negativ
 BVT  chir_05  C38  O7   C39  C37  positiv
 BVT  chir_06  C39  O9   C38  C40  negativ
 BVT  chir_07  C40  O8   C39  C41  negativ
 BVT  chir_10  C43  C42  O17  C44  negativ
 BVT  chir_11  C44  O18  C43  C45  positiv
 BVT  chir_12  C45  O19  C44  C46  positiv
 BVT  chir_13  C46  O17  N9   C45  negativ

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
 BVT  plan-1  C35  0.020
 BVT  plan-1  C36  0.020
 BVT  plan-1  O5   0.020
 BVT  plan-1  O6   0.020
 BVT  plan-2  N6   0.020
 BVT  plan-2  C21  0.020
 BVT  plan-2  O3   0.020
 BVT  plan-2  O4   0.020
 BVT  plan-3  C22  0.020
 BVT  plan-3  C23  0.020
 BVT  plan-3  C24  0.020
 BVT  plan-3  C25  0.020
 BVT  plan-3  C26  0.020
 BVT  plan-3  C27  0.020
 BVT  plan-3  C28  0.020
 BVT  plan-3  H24  0.020
 BVT  plan-3  H25  0.020
 BVT  plan-3  H26  0.020
 BVT  plan-3  H27  0.020
 BVT  plan-3  H28  0.020
 BVT  plan-4  C1   0.020
 BVT  plan-4  C2   0.020
 BVT  plan-4  C3   0.020
 BVT  plan-4  C4   0.020
 BVT  plan-4  N1   0.020
 BVT  plan-4  N2   0.020
 BVT  plan-4  C46  0.020
 BVT  plan-4  N9   0.020
 BVT  plan-4  N10  0.020
 BVT  plan-4  C47  0.020
 BVT  plan-4  N11  0.020
 BVT  plan-4  H1   0.020
 BVT  plan-4  H62  0.020
 BVT  plan-5  C5   0.020
 BVT  plan-5  C6   0.020
 BVT  plan-5  C7   0.020
 BVT  plan-5  C8   0.020
 BVT  plan-5  C9   0.020
 BVT  plan-5  C10  0.020
 BVT  plan-5  N3   0.020
 BVT  plan-5  C11  0.020
 BVT  plan-5  C12  0.020
 BVT  plan-5  C13  0.020
 BVT  plan-5  H4   0.020
 BVT  plan-5  H5   0.020
 BVT  plan-5  H6   0.020
 BVT  plan-5  H7   0.020
 BVT  plan-5  H2   0.020
 BVT  plan-5  H3   0.020
 BVT  plan-6  C14  0.020
 BVT  plan-6  N5   0.020
 BVT  plan-6  C19  0.020
 BVT  plan-6  O2   0.020
 BVT  plan-6  C20  0.020
 BVT  plan-6  H19  0.020
 BVT  plan-7  C3   0.020
 BVT  plan-7  N11  0.020
 BVT  plan-7  H63  0.020
 BVT  plan-7  H64  0.020
 BVT  plan-8  C14  0.020
 BVT  plan-8  C15  0.020
 BVT  plan-8  O1   0.020
 BVT  plan-8  N4   0.020
 BVT  plan-8  C16  0.020
 BVT  plan-8  H11  0.020

