# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 09:38:01 2022
#   Inital geometry file: a 441 line input string
#   Ligand name: (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(1R,2S,3S)-4-{[(1S,2R)-1-{[2-(4-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]carbamoyl}-2-hydroxypropyl]amino}-2-hydroxy-1,3-dimethyl-4-oxobutyl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCCNCCCCNCCCN
#
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
 BY6  BY6  "[(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate"  ligand  199  103  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BY6
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
 BY6  NA    N  NH2   0  -0.777  13.8960  63.7036  17.7787
 BY6  C2    C  CH1   0  -0.232  13.5568  61.3177  18.1840
 BY6  C1    C  C     0   0.507  14.3946  62.5941  18.3503
 BY6  O1    O  O     0  -0.474  15.4227  62.6099  19.0072
 BY6  NC    N  NH1   0  -0.632  15.4924  59.9609  17.5180
 BY6  C3    C  CH2   0  -0.224  14.3935  60.0673  18.4621
 BY6  NB    N  NH2   0  -0.822  12.8840  61.1934  16.9140
 BY6  C5    C  CH2   0  -0.584  16.3289  57.8895  18.5471
 BY6  C4    C  C     0   0.569  17.3505  58.6427  19.3755
 BY6  O4    O  O     0  -0.577  18.3089  59.2302  18.8855
 BY6  C8    C  CR6   0   0.403  14.1212  55.8672  15.6749
 BY6  C9    C  CR6   0  -0.065  13.5687  56.4871  14.5180
 BY6  C10   C  CR6   0   0.216  13.8194  57.8435  14.4280
 BY6  NG    N  N     0  -0.464  14.5658  58.4910  15.3280
 BY6  C7    C  CR6   0   0.425  15.0605  57.8194  16.3454
 BY6  NE    N  N     0  -0.460  14.8590  56.5306  16.5616
 BY6  C6    C  CH1   0  -0.206  15.9791  58.6182  17.2610
 BY6  CA    C  CH3   0  -0.743  12.7758  55.6444  13.5690
 BY6  C12   C  C     0   0.479  13.3050  58.7431  13.3178
 BY6  O12   O  O     0  -0.586  12.6695  58.3430  12.3569
 BY6  NH    N  NH1   0  -0.644  13.6355  60.0361  13.4843
 BY6  C13   C  CH1   0  -0.179  13.2435  61.0526  12.5489
 BY6  C30   C  C     0   0.525  14.1739  61.1880  11.3362
 BY6  O30   O  O     0  -0.570  13.8465  61.9137  10.4081
 BY6  C14   C  CH1   0  -0.026  13.1348  62.4525  13.1835
 BY6  C27   C  CR5   0   0.080  14.3761  62.9051  13.8756
 BY6  OH1   O  O2    0  -0.467  12.0369  62.5163  14.0895
 BY6  NJ    N  N     0  -0.417  15.0777  62.1170  14.7519
 BY6  C28   C  CR15  0  -0.090  14.9533  64.1422  13.8148
 BY6  C29   C  CR15  0  -0.004  16.0540  62.8597  15.2078
 BY6  NI    N  NR15  0  -0.480  16.0115  64.0913  14.6691
 BY6  NK    N  NH1   0  -0.543  15.3189  60.5034  11.3969
 BY6  C34   C  CH1   0  -0.441  17.6133  62.2529  11.8180
 BY6  C36   C  C     0   0.578  18.8687  62.3717  12.6722
 BY6  O36   O  O     0  -0.571  19.7605  63.1797  12.4635
 BY6  OH2   O  OH1   0  -0.608  18.7180  60.9842  10.0657
 BY6  C31   C  CH1   0  -0.237  16.3429  60.5260  10.3775
 BY6  CB    C  CH3   0  -0.654  16.4511  59.1646   9.6853
 BY6  C33   C  CH1   0   0.046  17.6800  60.9353  11.0152
 BY6  CC    C  CH3   0  -0.664  17.3962  63.4846  10.9569
 BY6  NL    N  NH1   0  -0.612  18.9222  61.5034  13.7000
 BY6  C37   C  CH1   0  -0.235  20.0845  61.3471  14.5379
 BY6  C40   C  C     0   0.511  21.3022  61.0026  13.6832
 BY6  O40   O  O     0  -0.319  21.2346  60.1551  12.8079
 BY6  C38   C  CH1   0   0.047  19.8321  60.1708  15.5054
 BY6  OH3   O  OH1   0  -0.610  18.5799  60.3607  16.1198
 BY6  CD    C  CH3   0  -0.718  20.9451  59.9890  16.5199
 BY6  NM    N  NH1   0  -0.678  22.4379  61.6284  14.0273
 BY6  O49   O  O     0  -0.342  33.4454  61.4972  11.7539
 BY6  C43   C  CR5   0   0.070  25.7739  59.8896  13.7692
 BY6  C41   C  CH2   0  -0.263  23.7211  61.2963  13.4617
 BY6  S43   S  S2    0   0.241  26.0273  58.2943  13.1507
 BY6  C44   C  CR15  0  -0.440  27.6154  58.7199  12.7048
 BY6  C45   C  CR5   0   0.345  27.8388  60.0225  13.0377
 BY6  NN    N  N     0  -0.406  26.7977  60.6685  13.6358
 BY6  C47   C  CR15  0  -0.491  30.8654  62.3568  12.7304
 BY6  C48   C  CR5   0   0.135  31.1622  61.1195  12.2447
 BY6  NO    N  N     0  -0.482  30.1457  60.2154  12.2981
 BY6  C46   C  CR5   0  -0.068  29.0819  60.7331  12.8212
 BY6  S46   S  S2    0   0.276  29.2518  62.3891  13.2865
 BY6  NP    N  NH1   0  -0.721  32.5627  59.4568  11.2944
 BY6  O59   O  OH1   0  -0.625   8.9775  65.8375  14.5529
 BY6  O58   O  OH1   0  -0.673  10.6521  63.3931  16.6854
 BY6  C61   C  CH2   0  -0.169  11.5928  66.7100  13.8241
 BY6  O61   O  OH1   0  -0.559  12.8628  66.7900  13.2182
 BY6  O56   O  O2    0  -0.490   9.6315  61.5880  14.8709
 BY6  C60   C  CH1   0  -0.065  11.2858  65.3216  14.3627
 BY6  O62   O  O2    0  -0.545  11.0976  64.4648  13.2428
 BY6  C63   C  CH1   0   0.221  10.8971  63.1163  13.5298
 BY6  C57   C  CH1   0   0.039   9.7029  62.9338  14.4709
 BY6  C58   C  CH1   0  -0.101   9.7610  63.8503  15.6991
 BY6  C59   C  CH1   0   0.010  10.0634  65.2928  15.2646
 BY6  C69   C  CH1   0  -0.065   8.4681  59.6483  15.4988
 BY6  C68   C  CH1   0   0.071   9.4516  58.7143  14.8043
 BY6  C67   C  CH1   0   0.094   9.0075  58.4512  13.3668
 BY6  C65   C  CH1   0  -0.088   8.9937  59.8155  12.6661
 BY6  O64   O  O2    0  -0.544   8.1248  60.7096  13.3486
 BY6  C64   C  CH1   0   0.272   8.4072  60.9500  14.6959
 BY6  O68   O  O2    0  -0.604   9.5598  57.4655  15.4687
 BY6  O67   O  OH1   0  -0.643   9.8921  57.5254  12.7942
 BY6  O69   O  OH1   0  -0.707   7.1920  59.0586  15.5326
 BY6  C70   C  C     0   0.707  10.4685  57.3695  16.4525
 BY6  O70   O  O     0  -0.522  11.0548  58.3200  16.9307
 BY6  HNA   H  HNH2  0   0.353  13.0001  63.7316  17.3275
 BY6  HNAA  H  HNH2  0   0.412  14.3932  64.5760  17.8594
 BY6  H2    H  HCH1  0   0.261  12.8055  61.3741  18.9824
 BY6  HNC   H  HNH1  0   0.348  15.1956  60.3511  16.6309
 BY6  H3    H  HCH2  0   0.256  14.7725  60.0864  19.4876
 BY6  H3A   H  HCH2  0   0.179  13.6936  59.2206  18.4060
 BY6  HNB   H  HNH2  0   0.358  11.8958  61.0134  16.9505
 BY6  HNBA  H  HNH2  0   0.353  13.1646  61.7759  16.1460
 BY6  HND   H  HNH2  0   0.404  16.3891  58.0753  21.1050
 BY6  HNDA  H  HNH2  0   0.433  17.8240  58.9949  21.3312
 BY6  H5    H  HCH2  0   0.299  16.7702  56.9201  18.3007
 BY6  H5A   H  HCH2  0   0.226  15.4381  57.6680  19.1373
 BY6  H6    H  HCH1  0   0.287  16.9062  58.7221  16.6889
 BY6  HNF   H  HNH2  0   0.380  13.6319  53.9369  15.2085
 BY6  HNFA  H  HNH2  0   0.377  14.4307  54.1598  16.6816
 BY6  HA    H  HCH3  0   0.218  11.8269  55.3481  14.0227
 BY6  HAA   H  HCH3  0   0.286  12.5627  56.1610  12.6435
 BY6  HAB   H  HCH3  0   0.270  13.3167  54.7298  13.3164
 BY6  HNH   H  HNH1  0   0.422  14.1974  60.2939  14.2919
 BY6  H13   H  HCH1  0   0.328  12.2627  60.7991  12.1333
 BY6  H14   H  HCH1  0   0.286  12.9489  63.1394  12.3542
 BY6  H28   H  HCR5  0   0.275  14.7184  65.0223  13.2427
 BY6  H29   H  HCR5  0   0.289  16.8092  62.5486  15.9109
 BY6  HNI   H  HNR5  0   0.403  16.6496  64.8490  14.8535
 BY6  HNK   H  HNH1  0   0.432  15.4883  59.9279  12.2079
 BY6  H34   H  HCH1  0   0.291  16.7708  62.1528  12.5087
 BY6  HOH2  H  HOH1  0   0.476  18.3620  61.1835   9.1945
 BY6  H31   H  HCH1  0   0.293  16.0391  61.2723   9.6402
 BY6  HB    H  HCH3  0   0.268  16.9299  59.2487   8.7098
 BY6  HBA   H  HCH3  0   0.257  17.0210  58.4498  10.2809
 BY6  HBB   H  HCH3  0   0.213  15.4573  58.7505   9.5164
 BY6  H33   H  HCH1  0   0.246  17.9367  60.1286  11.7145
 BY6  HC    H  HCH3  0   0.255  17.2612  64.3698  11.5791
 BY6  HCA   H  HCH3  0   0.236  18.2330  63.6710  10.2859
 BY6  HCB   H  HCH3  0   0.232  16.4948  63.3847  10.3526
 BY6  HNL   H  HNH1  0   0.371  18.1480  60.8746  13.8440
 BY6  H37   H  HCH1  0   0.301  20.2634  62.2583  15.1210
 BY6  H38   H  HCH1  0   0.217  19.7785  59.2645  14.8868
 BY6  HOH3  H  HOH1  0   0.456  18.6417  60.2456  17.0775
 BY6  HD    H  HCH3  0   0.278  21.9164  59.8560  16.0478
 BY6  HDA   H  HCH3  0   0.171  21.0183  60.8571  17.1793
 BY6  HDB   H  HCH3  0   0.270  20.7520  59.1103  17.1348
 BY6  HNM   H  HNH1  0   0.366  22.4093  62.3308  14.7493
 BY6  H42   H  HCH2  0   0.279  23.8420  59.4174  14.5151
 BY6  H42A  H  HCH2  0   0.269  24.6477  60.7480  15.3332
 BY6  H41   H  HCH2  0   0.258  23.5740  60.8786  12.4672
 BY6  H41A  H  HCH2  0   0.267  24.3060  62.2090  13.3513
 BY6  H44   H  HCR5  0   0.292  28.2989  58.0226  12.2460
 BY6  HNP   H  HNH1  0   0.396  31.6990  58.9407  11.2353
 BY6  HO59  H  HOH1  0   0.459   8.2250  65.9100  15.1491
 BY6  HO58  H  HOH1  0   0.408  11.4866  63.1379  16.2795
 BY6  H61   H  HCH2  0   0.185  11.5929  67.4087  14.6642
 BY6  H61A  H  HCH2  0   0.195  10.8008  67.0322  13.1415
 BY6  HO61  H  HOH1  0   0.466  12.7947  66.4699  12.3151
 BY6  H60   H  HCH1  0   0.226  12.1566  64.9996  14.9507
 BY6  H63   H  HCH1  0   0.290  10.6711  62.6490  12.5626
 BY6  H57   H  HCH1  0   0.265   8.8238  63.2300  13.8876
 BY6  H58   H  HCH1  0   0.276   8.7742  63.8391  16.1771
 BY6  H59   H  HCH1  0   0.230  10.2918  65.8784  16.1663
 BY6  H69   H  HCH1  0   0.284   8.8268  59.8852  16.5049
 BY6  H68   H  HCH1  0   0.199  10.4354  59.1922  14.7732
 BY6  H67   H  HCH1  0   0.190   7.9883  58.0429  13.3532
 BY6  H65   H  HCH1  0   0.219  10.0224  60.2077  12.6602
 BY6  H64   H  HCH1  0   0.286   7.5770  61.5710  15.0552
 BY6  HO67  H  HOH1  0   0.448  10.2557  57.8464  11.9653
 BY6  HO69  H  HOH1  0   0.443   6.8570  59.0899  16.4318
 BY6  C50   C  CH2   0  -0.253  33.7898  58.8069  10.8834
 BY6  C52   C  CH2   0  -0.445  34.6922  58.4603  12.0639
 BY6  C53   C  CH2   0  -0.252  34.0185  57.5238  13.0562
 BY6  N18   N  NH1   0  -0.623  34.8797  57.2505  14.1888
 BY6  C54   C  CH2   0  -0.260  34.2638  56.3843  15.1755
 BY6  C55   C  CH2   0  -0.444  35.1880  56.1362  16.3565
 BY6  C56   C  CH2   0  -0.422  34.5452  55.2691  17.4303
 BY6  C571  C  CH2   0  -0.212  35.4539  55.0588  18.6304
 BY6  N19   N  NH1   0  -0.631  34.8303  54.2174  19.6335
 BY6  C581  C  CH2   0  -0.261  35.6818  53.9875  20.7845
 BY6  C591  C  CH2   0  -0.442  34.9869  53.1327  21.8318
 BY6  C601  C  CH2   0  -0.289  35.8650  52.8792  23.0472
 BY6  N20   N  NH2   0  -0.772  35.1783  52.0396  24.0185
 BY6  H50   H  HCH2  0   0.260  33.5036  57.8939  10.3616
 BY6  H50A  H  HCH2  0   0.249  34.3268  59.4339  10.1693
 BY6  H75   H  HCH2  0   0.266  35.5995  57.9911  11.6706
 BY6  H76   H  HCH2  0   0.191  35.0106  59.3693  12.5773
 BY6  H77   H  HCH2  0   0.194  33.1032  57.9922  13.4321
 BY6  H78   H  HCH2  0   0.205  33.6994  56.6069  12.5318
 BY6  H79   H  HNH1  0   0.337  35.7313  56.8110  13.8575
 BY6  H80   H  HCH2  0   0.232  33.3506  56.8717  15.5323
 BY6  H81   H  HCH2  0   0.213  33.9471  55.4169  14.7511
 BY6  H82   H  HCH2  0   0.233  36.1103  55.6593  16.0069
 BY6  H83   H  HCH2  0   0.207  35.4805  57.0996  16.7851
 BY6  H84   H  HCH2  0   0.178  33.6114  55.7364  17.7621
 BY6  H85   H  HCH2  0   0.194  34.2737  54.2955  17.0117
 BY6  H86   H  HCH2  0   0.171  36.3782  54.5713  18.3031
 BY6  H87   H  HCH2  0   0.213  35.7572  56.0400  19.0328
 BY6  H88   H  HNH1  0   0.318  33.9778  54.6682  19.9475
 BY6  H89   H  HCH2  0   0.238  36.5873  53.4758  20.4419
 BY6  H90   H  HCH2  0   0.179  36.0215  54.9277  21.2510
 BY6  H91   H  HCH2  0   0.229  34.0614  53.6201  22.1552
 BY6  H92   H  HCH2  0   0.220  34.6996  52.1778  21.3799
 BY6  H93   H  HCH2  0   0.213  36.8262  52.4636  22.7103
 BY6  H94   H  HCH2  0   0.179  36.0983  53.8340  23.5264
 BY6  H95   H  HNH2  0   0.346  35.0531  51.1137  23.6276
 BY6  H96   H  HNH2  0   0.331  35.7673  51.9138  24.8317
 BY6  NF    N  NH2   0  -0.809  13.8648  54.5700  15.9552
 BY6  ND    N  NH2   0  -0.794  17.1518  58.5897  20.6996
 BY6  C66   C  CH2   0  -0.156   8.4993  59.7706  11.2307
 BY6  C42   C  CH2   0  -0.519  24.4675  60.2971  14.3548
 BY6  NQ    N  NH2   0  -0.704  10.6119  56.0936  16.8441
 BY6  O66   O  OH1   0  -0.654   8.6299  61.0069  10.5669
 BY6  H47   H  HCR5  0   0.303  31.5049  63.2229  12.7944
 BY6  C49   C  C     0   0.500  32.5023  60.7179  11.7374
 BY6  HNQ   H  HNH2  0   0.433  11.3183  55.8663  17.5223
 BY6  HNQA  H  HNH2  0   0.471  10.2191  55.3365  16.3114
 BY6  HO66  H  HOH1  0   0.440   8.8150  61.7016  11.2062
 BY6  H66   H  HCH2  0   0.225   9.0747  59.0251  10.6739
 BY6  H66A  H  HCH2  0   0.172   7.4537  59.4371  11.2292

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
 BY6  NA    C1    single    1.344  0.020  1.344
 BY6  NA    HNA   single    0.860  0.020  1.020
 BY6  NA    HNAA  single    0.860  0.020  1.020
 BY6  C2    C1    single    1.536  0.020  1.536
 BY6  C2    C3    single    1.530  0.020  1.530
 BY6  C2    NB    single    1.443  0.020  1.443
 BY6  C2    H2    single    0.970  0.020  1.090
 BY6  C1    O1    double    1.220  0.020  1.220
 BY6  NC    C3    single    1.453  0.020  1.453
 BY6  NC    C6    single    1.451  0.020  1.451
 BY6  NC    HNC   single    0.890  0.020  1.040
 BY6  C3    H3    single    0.970  0.020  1.090
 BY6  C3    H3A   single    0.970  0.020  1.090
 BY6  NB    HNB   single    0.890  0.020  1.040
 BY6  NB    HNBA  single    0.890  0.020  1.040
 BY6  ND    C4    single    1.340  0.020  1.340
 BY6  ND    HND   single    0.860  0.020  1.020
 BY6  ND    HNDA  single    0.860  0.020  1.020
 BY6  C5    C4    single    1.516  0.020  1.516
 BY6  C5    C6    single    1.519  0.020  1.519
 BY6  C5    H5    single    0.970  0.020  1.090
 BY6  C5    H5A   single    0.970  0.020  1.090
 BY6  C4    O4    double    1.226  0.020  1.226
 BY6  C8    C9    aromatic  1.424  0.020  1.424
 BY6  C8    NE    aromatic  1.331  0.020  1.331
 BY6  C8    NF    single    1.352  0.020  1.352
 BY6  C9    C10   aromatic  1.382  0.020  1.382
 BY6  C9    CA    single    1.496  0.020  1.496
 BY6  C10   NG    aromatic  1.337  0.020  1.337
 BY6  C10   C12   single    1.519  0.020  1.519
 BY6  NG    C7    aromatic  1.316  0.020  1.316
 BY6  C7    NE    aromatic  1.322  0.020  1.322
 BY6  C7    C6    single    1.523  0.020  1.523
 BY6  C6    H6    single    0.970  0.020  1.090
 BY6  NF    HNF   single    0.890  0.020  1.040
 BY6  NF    HNFA  single    0.890  0.020  1.040
 BY6  CA    HA    single    0.970  0.020  1.090
 BY6  CA    HAA   single    0.970  0.020  1.090
 BY6  CA    HAB   single    0.970  0.020  1.090
 BY6  C12   O12   double    1.220  0.020  1.220
 BY6  C12   NH    single    1.345  0.020  1.345
 BY6  NH    C13   single    1.436  0.020  1.436
 BY6  NH    HNH   single    0.860  0.020  1.020
 BY6  C13   C30   single    1.535  0.020  1.535
 BY6  C13   C14   single    1.541  0.020  1.541
 BY6  C13   H13   single    0.970  0.020  1.090
 BY6  C30   O30   double    1.223  0.020  1.223
 BY6  C30   NK    single    1.335  0.020  1.335
 BY6  C14   C27   single    1.492  0.020  1.492
 BY6  C14   OH1   single    1.425  0.020  1.425
 BY6  C14   H14   single    0.970  0.020  1.090
 BY6  C27   NJ    aromatic  1.372  0.020  1.372
 BY6  C27   C28   aromatic  1.366  0.020  1.366
 BY6  OH1   C63   single    1.404  0.020  1.404
 BY6  NJ    C29   aromatic  1.309  0.020  1.309
 BY6  C28   NI    aromatic  1.361  0.020  1.361
 BY6  C28   H28   single    0.930  0.020  1.080
 BY6  C29   NI    aromatic  1.345  0.020  1.345
 BY6  C29   H29   single    0.930  0.020  1.080
 BY6  NI    HNI   single    0.860  0.020  1.020
 BY6  NK    C31   single    1.445  0.020  1.445
 BY6  NK    HNK   single    0.860  0.020  1.020
 BY6  C34   C36   single    1.523  0.020  1.523
 BY6  C34   C33   single    1.544  0.020  1.544
 BY6  C34   CC    single    1.518  0.020  1.518
 BY6  C34   H34   single    0.970  0.020  1.090
 BY6  C36   O36   double    1.221  0.020  1.221
 BY6  C36   NL    single    1.346  0.020  1.346
 BY6  OH2   C33   single    1.408  0.020  1.408
 BY6  OH2   HOH2  single    0.850  0.020  0.980
 BY6  C31   CB    single    1.531  0.020  1.531
 BY6  C31   C33   single    1.537  0.020  1.537
 BY6  C31   H31   single    0.970  0.020  1.090
 BY6  CB    HB    single    0.970  0.020  1.090
 BY6  CB    HBA   single    0.970  0.020  1.090
 BY6  CB    HBB   single    0.970  0.020  1.090
 BY6  C33   H33   single    0.970  0.020  1.090
 BY6  CC    HC    single    0.970  0.020  1.090
 BY6  CC    HCA   single    0.970  0.020  1.090
 BY6  CC    HCB   single    0.970  0.020  1.090
 BY6  NL    C37   single    1.441  0.020  1.441
 BY6  NL    HNL   single    0.860  0.020  1.020
 BY6  C37   C40   single    1.527  0.020  1.527
 BY6  C37   C38   single    1.544  0.020  1.544
 BY6  C37   H37   single    0.970  0.020  1.090
 BY6  C40   O40   double    1.220  0.020  1.220
 BY6  C40   NM    single    1.342  0.020  1.342
 BY6  C38   OH3   single    1.408  0.020  1.408
 BY6  C38   CD    single    1.517  0.020  1.517
 BY6  C38   H38   single    0.970  0.020  1.090
 BY6  OH3   HOH3  single    0.850  0.020  0.980
 BY6  CD    HD    single    0.970  0.020  1.090
 BY6  CD    HDA   single    0.970  0.020  1.090
 BY6  CD    HDB   single    0.970  0.020  1.090
 BY6  NM    C41   single    1.441  0.020  1.441
 BY6  NM    HNM   single    0.860  0.020  1.020
 BY6  C42   C43   single    1.488  0.020  1.488
 BY6  C42   C41   single    1.534  0.020  1.534
 BY6  C42   H42   single    0.970  0.020  1.090
 BY6  C42   H42A  single    0.970  0.020  1.090
 BY6  C49   O49   double    1.224  0.020  1.224
 BY6  C49   C48   single    1.488  0.020  1.488
 BY6  C49   NP    single    1.338  0.020  1.338
 BY6  C43   S43   aromatic  1.730  0.020  1.730
 BY6  C43   NN    aromatic  1.293  0.020  1.293
 BY6  C41   H41   single    0.970  0.020  1.090
 BY6  C41   H41A  single    0.970  0.020  1.090
 BY6  S43   C44   aromatic  1.704  0.020  1.704
 BY6  C44   C45   aromatic  1.363  0.020  1.363
 BY6  C44   H44   single    0.930  0.020  1.080
 BY6  C45   NN    aromatic  1.363  0.020  1.363
 BY6  C45   C46   single    1.448  0.020  1.448
 BY6  C47   C48   aromatic  1.362  0.020  1.362
 BY6  C47   S46   aromatic  1.707  0.020  1.707
 BY6  C47   H47   single    0.930  0.020  1.080
 BY6  C48   NO    aromatic  1.361  0.020  1.361
 BY6  NO    C46   aromatic  1.294  0.020  1.294
 BY6  C46   S46   aromatic  1.728  0.020  1.728
 BY6  NP    HNP   single    0.860  0.020  1.020
 BY6  O59   C59   single    1.408  0.020  1.408
 BY6  O59   HO59  single    0.850  0.020  0.980
 BY6  O58   C58   single    1.406  0.020  1.406
 BY6  O58   HO58  single    0.850  0.020  0.980
 BY6  C61   O61   single    1.409  0.020  1.409
 BY6  C61   C60   single    1.521  0.020  1.521
 BY6  C61   H61   single    0.970  0.020  1.090
 BY6  C61   H61A  single    0.970  0.020  1.090
 BY6  O61   HO61  single    0.850  0.020  0.980
 BY6  O56   C57   single    1.406  0.020  1.406
 BY6  O56   C64   single    1.392  0.020  1.392
 BY6  C60   O62   single    1.423  0.020  1.423
 BY6  C60   C59   single    1.519  0.020  1.519
 BY6  C60   H60   single    0.970  0.020  1.090
 BY6  O62   C63   single    1.393  0.020  1.393
 BY6  C63   C57   single    1.531  0.020  1.531
 BY6  C63   H63   single    0.970  0.020  1.090
 BY6  C57   C58   single    1.534  0.020  1.534
 BY6  C57   H57   single    0.970  0.020  1.090
 BY6  C58   C59   single    1.537  0.020  1.537
 BY6  C58   H58   single    0.970  0.020  1.090
 BY6  C59   H59   single    0.970  0.020  1.090
 BY6  C69   C68   single    1.524  0.020  1.524
 BY6  C69   C64   single    1.531  0.020  1.531
 BY6  C69   O69   single    1.406  0.020  1.406
 BY6  C69   H69   single    0.970  0.020  1.090
 BY6  C68   C67   single    1.527  0.020  1.527
 BY6  C68   O68   single    1.419  0.020  1.419
 BY6  C68   H68   single    0.970  0.020  1.090
 BY6  C67   C65   single    1.534  0.020  1.534
 BY6  C67   O67   single    1.403  0.020  1.403
 BY6  C67   H67   single    0.970  0.020  1.090
 BY6  C65   O64   single    1.421  0.020  1.421
 BY6  C65   C66   single    1.519  0.020  1.519
 BY6  C65   H65   single    0.970  0.020  1.090
 BY6  O64   C64   single    1.397  0.020  1.397
 BY6  C64   H64   single    0.970  0.020  1.090
 BY6  O68   C70   single    1.343  0.020  1.343
 BY6  O67   HO67  single    0.850  0.020  0.980
 BY6  O69   HO69  single    0.850  0.020  0.980
 BY6  NQ    C70   single    1.342  0.020  1.342
 BY6  NQ    HNQ   single    0.860  0.020  1.020
 BY6  NQ    HNQA  single    0.860  0.020  1.020
 BY6  C70   O70   double    1.215  0.020  1.215
 BY6  O66   C66   single    1.409  0.020  1.409
 BY6  O66   HO66  single    0.850  0.020  0.980
 BY6  C66   H66   single    0.970  0.020  1.090
 BY6  C66   H66A  single    0.970  0.020  1.090
 BY6  NP    C50   single    1.448  0.020  1.448
 BY6  C50   C52   single    1.526  0.020  1.526
 BY6  C52   C53   single    1.522  0.020  1.522
 BY6  C53   N18   single    1.449  0.020  1.449
 BY6  N18   C54   single    1.450  0.020  1.450
 BY6  C54   C55   single    1.520  0.020  1.520
 BY6  C55   C56   single    1.523  0.020  1.523
 BY6  C56   C571  single    1.520  0.020  1.520
 BY6  C571  N19   single    1.450  0.020  1.450
 BY6  N19   C581  single    1.450  0.020  1.450
 BY6  C581  C591  single    1.520  0.020  1.520
 BY6  C591  C601  single    1.521  0.020  1.521
 BY6  C601  N20   single    1.456  0.020  1.456
 BY6  C50   H50   single    0.970  0.020  1.090
 BY6  C50   H50A  single    0.970  0.020  1.090
 BY6  C52   H75   single    0.970  0.020  1.090
 BY6  C52   H76   single    0.970  0.020  1.090
 BY6  C53   H77   single    0.970  0.020  1.090
 BY6  C53   H78   single    0.970  0.020  1.090
 BY6  N18   H79   single    0.890  0.020  1.040
 BY6  C54   H80   single    0.970  0.020  1.090
 BY6  C54   H81   single    0.970  0.020  1.090
 BY6  C55   H82   single    0.970  0.020  1.090
 BY6  C55   H83   single    0.970  0.020  1.090
 BY6  C56   H84   single    0.970  0.020  1.090
 BY6  C56   H85   single    0.970  0.020  1.090
 BY6  C571  H86   single    0.970  0.020  1.090
 BY6  C571  H87   single    0.970  0.020  1.090
 BY6  N19   H88   single    0.890  0.020  1.040
 BY6  C581  H89   single    0.970  0.020  1.090
 BY6  C581  H90   single    0.970  0.020  1.090
 BY6  C591  H91   single    0.970  0.020  1.090
 BY6  C591  H92   single    0.970  0.020  1.090
 BY6  C601  H93   single    0.970  0.020  1.090
 BY6  C601  H94   single    0.970  0.020  1.090
 BY6  N20   H95   single    0.890  0.020  1.040
 BY6  N20   H96   single    0.890  0.020  1.040

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
 BY6  HNAA  NA    HNA   116.90  3.000
 BY6  HNAA  NA    C1    119.84  3.000
 BY6  HNA   NA    C1    123.06  3.000
 BY6  H2    C2    NB    109.00  3.000
 BY6  H2    C2    C3    106.50  3.000
 BY6  NB    C2    C3    110.16  3.000
 BY6  H2    C2    C1    104.59  3.000
 BY6  NB    C2    C1    114.92  3.000
 BY6  C3    C2    C1    111.17  3.000
 BY6  O1    C1    C2    121.91  3.000
 BY6  O1    C1    NA    122.07  3.000
 BY6  C2    C1    NA    115.95  3.000
 BY6  HNC   NC    C6    107.42  3.000
 BY6  HNC   NC    C3    108.61  3.000
 BY6  C6    NC    C3    115.89  3.000
 BY6  H3A   C3    H3    106.37  3.000
 BY6  H3A   C3    NC    113.07  3.000
 BY6  H3    C3    NC    110.40  3.000
 BY6  H3A   C3    C2    105.77  3.000
 BY6  H3    C3    C2    110.23  3.000
 BY6  NC    C3    C2    110.82  3.000
 BY6  HNBA  NB    HNB   113.98  3.000
 BY6  HNBA  NB    C2    119.55  3.000
 BY6  HNB   NB    C2    116.23  3.000
 BY6  H5A   C5    H5    105.75  3.000
 BY6  H5A   C5    C6    111.55  3.000
 BY6  H5    C5    C6    109.12  3.000
 BY6  H5A   C5    C4    110.83  3.000
 BY6  H5    C5    C4    106.96  3.000
 BY6  C6    C5    C4    112.31  3.000
 BY6  O4    C4    C5    123.13  3.000
 BY6  O4    C4    ND    121.98  3.000
 BY6  C5    C4    ND    114.87  3.000
 BY6  NF    C8    NE    116.45  3.000
 BY6  NF    C8    C9    120.84  3.000
 BY6  NE    C8    C9    122.64  3.000
 BY6  CA    C9    C10   127.40  3.000
 BY6  CA    C9    C8    118.40  3.000
 BY6  C10   C9    C8    114.19  3.000
 BY6  C12   C10   NG    113.23  3.000
 BY6  C12   C10   C9    124.57  3.000
 BY6  NG    C10   C9    122.20  3.000
 BY6  C7    NG    C10   118.91  3.000
 BY6  C6    C7    NE    120.32  3.000
 BY6  C6    C7    NG    115.07  3.000
 BY6  NE    C7    NG    124.52  3.000
 BY6  C7    NE    C8    117.48  3.000
 BY6  H6    C6    C7    104.27  3.000
 BY6  H6    C6    C5    107.04  3.000
 BY6  C7    C6    C5    113.34  3.000
 BY6  H6    C6    NC    106.79  3.000
 BY6  C7    C6    NC    112.92  3.000
 BY6  C5    C6    NC    111.78  3.000
 BY6  HAB   CA    HAA   107.44  3.000
 BY6  HAB   CA    HA    107.39  3.000
 BY6  HAA   CA    HA    108.29  3.000
 BY6  HAB   CA    C9    110.85  3.000
 BY6  HAA   CA    C9    112.23  3.000
 BY6  HA    CA    C9    110.46  3.000
 BY6  NH    C12   O12   122.75  3.000
 BY6  NH    C12   C10   113.31  3.000
 BY6  O12   C12   C10   123.93  3.000
 BY6  HNH   NH    C13   119.26  3.000
 BY6  HNH   NH    C12   118.54  3.000
 BY6  C13   NH    C12   122.19  3.000
 BY6  H13   C13   C14   107.67  3.000
 BY6  H13   C13   C30   105.28  3.000
 BY6  C14   C13   C30   106.74  3.000
 BY6  H13   C13   NH    109.14  3.000
 BY6  C14   C13   NH    113.21  3.000
 BY6  C30   C13   NH    114.32  3.000
 BY6  NK    C30   O30   124.63  3.000
 BY6  NK    C30   C13   116.02  3.000
 BY6  O30   C30   C13   119.33  3.000
 BY6  H14   C14   OH1   108.86  3.000
 BY6  H14   C14   C27   107.63  3.000
 BY6  OH1   C14   C27   109.43  3.000
 BY6  H14   C14   C13   105.70  3.000
 BY6  OH1   C14   C13   110.91  3.000
 BY6  C27   C14   C13   114.09  3.000
 BY6  C28   C27   NJ    109.42  3.000
 BY6  C28   C27   C14   127.27  3.000
 BY6  NJ    C27   C14   123.22  3.000
 BY6  C63   OH1   C14   113.02  3.000
 BY6  C29   NJ    C27   106.15  3.000
 BY6  H28   C28   NI    122.29  3.000
 BY6  H28   C28   C27   132.23  3.000
 BY6  NI    C28   C27   105.47  3.000
 BY6  H29   C29   NI    123.22  3.000
 BY6  H29   C29   NJ    125.89  3.000
 BY6  NI    C29   NJ    110.89  3.000
 BY6  HNI   NI    C29   126.53  3.000
 BY6  HNI   NI    C28   125.39  3.000
 BY6  C29   NI    C28   108.07  3.000
 BY6  HNK   NK    C31   117.20  3.000
 BY6  HNK   NK    C30   118.23  3.000
 BY6  C31   NK    C30   124.57  3.000
 BY6  H34   C34   CC    108.79  3.000
 BY6  H34   C34   C33   106.46  3.000
 BY6  CC    C34   C33   113.79  3.000
 BY6  H34   C34   C36   106.73  3.000
 BY6  CC    C34   C36   111.88  3.000
 BY6  C33   C34   C36   108.81  3.000
 BY6  NL    C36   O36   121.87  3.000
 BY6  NL    C36   C34   114.24  3.000
 BY6  O36   C36   C34   123.89  3.000
 BY6  HOH2  OH2   C33   110.20  3.000
 BY6  H31   C31   C33   109.89  3.000
 BY6  H31   C31   CB    108.79  3.000
 BY6  C33   C31   CB    111.28  3.000
 BY6  H31   C31   NK    106.85  3.000
 BY6  C33   C31   NK    109.14  3.000
 BY6  CB    C31   NK    110.80  3.000
 BY6  HBB   CB    HBA   108.18  3.000
 BY6  HBB   CB    HB    106.93  3.000
 BY6  HBA   CB    HB    108.04  3.000
 BY6  HBB   CB    C31   110.08  3.000
 BY6  HBA   CB    C31   111.88  3.000
 BY6  HB    CB    C31   111.54  3.000
 BY6  H33   C33   C31   105.78  3.000
 BY6  H33   C33   OH2   106.42  3.000
 BY6  C31   C33   OH2   111.77  3.000
 BY6  H33   C33   C34   107.81  3.000
 BY6  C31   C33   C34   113.91  3.000
 BY6  OH2   C33   C34   110.66  3.000
 BY6  HCB   CC    HCA   108.04  3.000
 BY6  HCB   CC    HC    106.76  3.000
 BY6  HCA   CC    HC    107.93  3.000
 BY6  HCB   CC    C34   111.00  3.000
 BY6  HCA   CC    C34   112.24  3.000
 BY6  HC    CC    C34   110.65  3.000
 BY6  HNL   NL    C37   117.95  3.000
 BY6  HNL   NL    C36   118.75  3.000
 BY6  C37   NL    C36   123.08  3.000
 BY6  H37   C37   C38   109.06  3.000
 BY6  H37   C37   C40   110.79  3.000
 BY6  C38   C37   C40   108.01  3.000
 BY6  H37   C37   NL    110.52  3.000
 BY6  C38   C37   NL    108.37  3.000
 BY6  C40   C37   NL    110.01  3.000
 BY6  NM    C40   O40   123.70  3.000
 BY6  NM    C40   C37   115.23  3.000
 BY6  O40   C40   C37   120.93  3.000
 BY6  H38   C38   CD    108.27  3.000
 BY6  H38   C38   OH3   108.28  3.000
 BY6  CD    C38   OH3   112.14  3.000
 BY6  H38   C38   C37   106.48  3.000
 BY6  CD    C38   C37   112.98  3.000
 BY6  OH3   C38   C37   108.43  3.000
 BY6  HOH3  OH3   C38   111.07  3.000
 BY6  HDB   CD    HDA   108.18  3.000
 BY6  HDB   CD    HD    107.72  3.000
 BY6  HDA   CD    HD    107.41  3.000
 BY6  HDB   CD    C38   110.12  3.000
 BY6  HDA   CD    C38   110.95  3.000
 BY6  HD    CD    C38   112.30  3.000
 BY6  HNM   NM    C41   117.84  3.000
 BY6  HNM   NM    C40   119.00  3.000
 BY6  C41   NM    C40   123.07  3.000
 BY6  NN    C43   S43   113.74  3.000
 BY6  NN    C43   C42   124.79  3.000
 BY6  S43   C43   C42   121.45  3.000
 BY6  H41A  C41   H41   107.54  3.000
 BY6  H41A  C41   C42   110.09  3.000
 BY6  H41   C41   C42   110.34  3.000
 BY6  H41A  C41   NM    108.95  3.000
 BY6  H41   C41   NM    109.06  3.000
 BY6  C42   C41   NM    110.79  3.000
 BY6  C44   S43   C43    89.99  3.000
 BY6  H44   C44   C45   128.15  3.000
 BY6  H44   C44   S43   122.72  3.000
 BY6  C45   C44   S43   109.12  3.000
 BY6  C46   C45   NN    119.25  3.000
 BY6  C46   C45   C44   124.98  3.000
 BY6  NN    C45   C44   115.77  3.000
 BY6  C45   NN    C43   111.37  3.000
 BY6  H47   C47   S46   121.73  3.000
 BY6  H47   C47   C48   128.42  3.000
 BY6  S46   C47   C48   109.84  3.000
 BY6  NO    C48   C47   115.25  3.000
 BY6  NO    C48   C49   120.44  3.000
 BY6  C47   C48   C49   124.26  3.000
 BY6  C46   NO    C48   111.35  3.000
 BY6  S46   C46   NO    114.30  3.000
 BY6  S46   C46   C45   120.95  3.000
 BY6  NO    C46   C45   124.75  3.000
 BY6  C46   S46   C47    89.26  3.000
 BY6  C50   NP    HNP   118.67  3.000
 BY6  C50   NP    C49   123.72  3.000
 BY6  HNP   NP    C49   117.61  3.000
 BY6  HO59  O59   C59   108.60  3.000
 BY6  HO58  O58   C58   109.88  3.000
 BY6  H61A  C61   H61   106.94  3.000
 BY6  H61A  C61   C60   110.10  3.000
 BY6  H61   C61   C60   108.15  3.000
 BY6  H61A  C61   O61   111.56  3.000
 BY6  H61   C61   O61   107.11  3.000
 BY6  C60   C61   O61   112.71  3.000
 BY6  HO61  O61   C61   108.74  3.000
 BY6  C64   O56   C57   116.61  3.000
 BY6  H60   C60   C59   108.32  3.000
 BY6  H60   C60   O62   110.46  3.000
 BY6  C59   C60   O62   110.46  3.000
 BY6  H60   C60   C61   107.28  3.000
 BY6  C59   C60   C61   112.96  3.000
 BY6  O62   C60   C61   107.33  3.000
 BY6  C63   O62   C60   116.09  3.000
 BY6  H63   C63   C57   109.28  3.000
 BY6  H63   C63   O62   105.08  3.000
 BY6  C57   C63   O62   110.74  3.000
 BY6  H63   C63   OH1   109.66  3.000
 BY6  C57   C63   OH1   109.70  3.000
 BY6  O62   C63   OH1   112.26  3.000
 BY6  H57   C57   C58   107.17  3.000
 BY6  H57   C57   C63   105.44  3.000
 BY6  C58   C57   C63   113.05  3.000
 BY6  H57   C57   O56   111.68  3.000
 BY6  C58   C57   O56   110.25  3.000
 BY6  C63   C57   O56   109.18  3.000
 BY6  H58   C58   C59   108.06  3.000
 BY6  H58   C58   C57   107.99  3.000
 BY6  C59   C58   C57   110.00  3.000
 BY6  H58   C58   O58   105.15  3.000
 BY6  C59   C58   O58   112.27  3.000
 BY6  C57   C58   O58   113.05  3.000
 BY6  H59   C59   C58   108.01  3.000
 BY6  H59   C59   C60   108.04  3.000
 BY6  C58   C59   C60   110.12  3.000
 BY6  H59   C59   O59   111.64  3.000
 BY6  C58   C59   O59   110.75  3.000
 BY6  C60   C59   O59   108.24  3.000
 BY6  H69   C69   O69   111.49  3.000
 BY6  H69   C69   C64   108.13  3.000
 BY6  O69   C69   C64   109.46  3.000
 BY6  H69   C69   C68   109.89  3.000
 BY6  O69   C69   C68   109.85  3.000
 BY6  C64   C69   C68   107.93  3.000
 BY6  H68   C68   O68   109.22  3.000
 BY6  H68   C68   C67   108.05  3.000
 BY6  O68   C68   C67   108.14  3.000
 BY6  H68   C68   C69   109.00  3.000
 BY6  O68   C68   C69   112.05  3.000
 BY6  C67   C68   C69   110.30  3.000
 BY6  H67   C67   O67   109.57  3.000
 BY6  H67   C67   C65   108.47  3.000
 BY6  O67   C67   C65   113.97  3.000
 BY6  H67   C67   C68   110.22  3.000
 BY6  O67   C67   C68   108.33  3.000
 BY6  C65   C67   C68   106.22  3.000
 BY6  H65   C65   C66   108.04  3.000
 BY6  H65   C65   O64   110.47  3.000
 BY6  C66   C65   O64   105.87  3.000
 BY6  H65   C65   C67   108.11  3.000
 BY6  C66   C65   C67   114.10  3.000
 BY6  O64   C65   C67   110.22  3.000
 BY6  C64   O64   C65   116.59  3.000
 BY6  H64   C64   O64   105.08  3.000
 BY6  H64   C64   C69   109.86  3.000
 BY6  O64   C64   C69   111.56  3.000
 BY6  H64   C64   O56   111.40  3.000
 BY6  O64   C64   O56   112.20  3.000
 BY6  C69   C64   O56   106.79  3.000
 BY6  C70   O68   C68   117.24  3.000
 BY6  HO67  O67   C67   111.74  3.000
 BY6  HO69  O69   C69   108.99  3.000
 BY6  O70   C70   NQ    125.26  3.000
 BY6  O70   C70   O68   123.99  3.000
 BY6  NQ    C70   O68   110.73  3.000
 BY6  H50A  C50   H50   107.29  3.000
 BY6  H50A  C50   C52   110.23  3.000
 BY6  H50   C50   C52   109.60  3.000
 BY6  H50A  C50   NP    110.17  3.000
 BY6  H50   C50   NP    106.81  3.000
 BY6  C52   C50   NP    112.55  3.000
 BY6  H76   C52   H75   106.51  3.000
 BY6  H76   C52   C53   109.57  3.000
 BY6  H75   C52   C53   109.72  3.000
 BY6  H76   C52   C50   110.32  3.000
 BY6  H75   C52   C50   108.04  3.000
 BY6  C53   C52   C50   112.49  3.000
 BY6  H78   C53   H77   106.08  3.000
 BY6  H78   C53   N18   112.75  3.000
 BY6  H77   C53   N18   108.01  3.000
 BY6  H78   C53   C52   109.24  3.000
 BY6  H77   C53   C52   109.31  3.000
 BY6  N18   C53   C52   111.26  3.000
 BY6  H79   N18   C54   108.67  3.000
 BY6  H79   N18   C53   109.00  3.000
 BY6  C54   N18   C53   113.09  3.000
 BY6  H81   C54   H80   106.04  3.000
 BY6  H81   C54   C55   109.30  3.000
 BY6  H80   C54   C55   109.06  3.000
 BY6  H81   C54   N18   112.58  3.000
 BY6  H80   C54   N18   108.06  3.000
 BY6  C55   C54   N18   111.59  3.000
 BY6  H83   C55   H82   106.45  3.000
 BY6  H83   C55   C56   109.76  3.000
 BY6  H82   C55   C56   109.43  3.000
 BY6  H83   C55   C54   108.85  3.000
 BY6  H82   C55   C54   109.57  3.000
 BY6  C56   C55   C54   112.60  3.000
 BY6  H85   C56   H84   106.50  3.000
 BY6  H85   C56   C571  109.10  3.000
 BY6  H84   C56   C571  109.23  3.000
 BY6  H85   C56   C55   109.98  3.000
 BY6  H84   C56   C55   109.30  3.000
 BY6  C571  C56   C55   112.53  3.000
 BY6  H87   C571  H86   105.84  3.000
 BY6  H87   C571  N19   112.46  3.000
 BY6  H86   C571  N19   108.15  3.000
 BY6  H87   C571  C56   109.23  3.000
 BY6  H86   C571  C56   109.28  3.000
 BY6  N19   C571  C56   111.67  3.000
 BY6  H88   N19   C581  108.56  3.000
 BY6  H88   N19   C571  108.53  3.000
 BY6  C581  N19   C571  112.86  3.000
 BY6  H90   C581  H89   106.02  3.000
 BY6  H90   C581  C591  109.18  3.000
 BY6  H89   C581  C591  109.32  3.000
 BY6  H90   C581  N19   112.42  3.000
 BY6  H89   C581  N19   108.14  3.000
 BY6  C591  C581  N19   111.57  3.000
 BY6  H92   C591  H91   106.76  3.000
 BY6  H92   C591  C601  109.63  3.000
 BY6  H91   C591  C601  109.04  3.000
 BY6  H92   C591  C581  109.03  3.000
 BY6  H91   C591  C581  109.85  3.000
 BY6  C601  C591  C581  112.36  3.000
 BY6  H94   C601  H93   106.12  3.000
 BY6  H94   C601  N20   108.17  3.000
 BY6  H93   C601  N20   113.48  3.000
 BY6  H94   C601  C591  109.14  3.000
 BY6  H93   C601  C591  108.83  3.000
 BY6  N20   C601  C591  110.92  3.000
 BY6  H96   N20   H95   105.57  3.000
 BY6  H96   N20   C601  109.47  3.000
 BY6  H95   N20   C601  109.15  3.000
 BY6  HNFA  NF    HNF   114.12  3.000
 BY6  HNFA  NF    C8    115.70  3.000
 BY6  HNF   NF    C8    119.59  3.000
 BY6  HNDA  ND    HND   117.33  3.000
 BY6  HNDA  ND    C4    120.32  3.000
 BY6  HND   ND    C4    122.08  3.000
 BY6  H66A  C66   H66   107.06  3.000
 BY6  H66A  C66   O66   110.75  3.000
 BY6  H66   C66   O66   108.01  3.000
 BY6  H66A  C66   C65   108.69  3.000
 BY6  H66   C66   C65   109.26  3.000
 BY6  O66   C66   C65   112.90  3.000
 BY6  H42A  C42   H42   107.20  3.000
 BY6  H42A  C42   C41   109.44  3.000
 BY6  H42   C42   C41   109.38  3.000
 BY6  H42A  C42   C43   108.70  3.000
 BY6  H42   C42   C43   109.89  3.000
 BY6  C41   C42   C43   112.11  3.000
 BY6  HNQA  NQ    HNQ   117.50  3.000
 BY6  HNQA  NQ    C70   121.29  3.000
 BY6  HNQ   NQ    C70   119.13  3.000
 BY6  HO66  O66   C66   109.77  3.000
 BY6  NP    C49   C48   114.07  3.000
 BY6  NP    C49   O49   124.75  3.000
 BY6  C48   C49   O49   121.18  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
 BY6  CONST_01  NG    C10   C9    C8       0.00   0.0  0
 BY6  CONST_02  NG    C7    NE    C8       0.00   0.0  0
 BY6  CONST_03  C7    NE    C8    C9       0.00   0.0  0
 BY6  CONST_04  C7    NG    C10   C9       0.00   0.0  0
 BY6  CONST_05  NE    C8    C9    C10      0.00   0.0  0
 BY6  CONST_06  NE    C7    NG    C10      0.00   0.0  0
 BY6  CONST_07  NI    C29   NJ    C27      0.00   0.0  0
 BY6  CONST_08  C29   NI    C28   C27      0.00   0.0  0
 BY6  CONST_09  NI    C28   C27   NJ       0.00   0.0  0
 BY6  CONST_10  C28   NI    C29   NJ       0.00   0.0  0
 BY6  CONST_11  C29   NJ    C27   C28      0.00   0.0  0
 BY6  CONST_12  C45   C44   S43   C43      0.00   0.0  0
 BY6  CONST_13  C44   C45   NN    C43      0.00   0.0  0
 BY6  CONST_14  C46   C45   NN    C43    180.00   0.0  0
 BY6  CONST_15  C45   NN    C43   S43      0.00   0.0  0
 BY6  CONST_16  NN    C45   C44   S43      0.00   0.0  0
 BY6  CONST_17  C46   C45   C44   S43    180.00   0.0  0
 BY6  CONST_18  NN    C43   S43   C44      0.00   0.0  0
 BY6  CONST_19  NO    C46   C45   C44      0.00   0.0  0
 BY6  CONST_20  S46   C46   C45   C44    180.00   0.0  0
 BY6  CONST_21  C48   NO    C46   C45    180.00   0.0  0
 BY6  CONST_22  C47   S46   C46   C45    180.00   0.0  0
 BY6  CONST_23  NO    C46   C45   NN     180.00   0.0  0
 BY6  CONST_24  S46   C46   C45   NN       0.00   0.0  0
 BY6  CONST_25  C46   NO    C48   C47      0.00   0.0  0
 BY6  CONST_26  NO    C46   S46   C47      0.00   0.0  0
 BY6  CONST_27  C46   S46   C47   C48      0.00   0.0  0
 BY6  CONST_28  S46   C46   NO    C48      0.00   0.0  0
 BY6  CONST_29  S46   C47   C48   NO       0.00   0.0  0
 BY6  CONST_30  C12   C10   C9    C8     180.00   0.0  0
 BY6  CONST_31  C6    C7    NE    C8     180.00   0.0  0
 BY6  CONST_32  NF    C8    C9    C10    180.00   0.0  0
 BY6  CONST_33  C6    C7    NG    C10    180.00   0.0  0
 BY6  CONST_34  CA    C9    C10   NG     180.00   0.0  0
 BY6  CONST_35  C12   C10   NG    C7     180.00   0.0  0
 BY6  CONST_36  NF    C8    NE    C7     180.00   0.0  0
 BY6  CONST_37  CA    C9    C8    NE     180.00   0.0  0
 BY6  CONST_38  C29   NJ    C27   C14    180.00   0.0  0
 BY6  CONST_39  NI    C28   C27   C14    180.00   0.0  0
 BY6  CONST_40  C44   S43   C43   C42    180.00   0.0  0
 BY6  CONST_41  C45   NN    C43   C42    180.00   0.0  0
 BY6  CONST_42  S46   C47   C48   C49    180.00   0.0  0
 BY6  CONST_43  C46   NO    C48   C49    180.00   0.0  0
 BY6  CONST_44  H29   C29   NJ    C27    180.00   0.0  0
 BY6  CONST_45  HNI   NI    C28   C27    180.00   0.0  0
 BY6  CONST_46  H28   C28   C27   NJ     180.00   0.0  0
 BY6  CONST_47  HNI   NI    C29   NJ     180.00   0.0  0
 BY6  CONST_48  H29   C29   NI    C28    180.00   0.0  0
 BY6  CONST_49  H28   C28   NI    C29    180.00   0.0  0
 BY6  CONST_50  H44   C44   S43   C43    180.00   0.0  0
 BY6  CONST_51  H44   C44   C45   NN     180.00   0.0  0
 BY6  CONST_52  H47   C47   C48   NO     180.00   0.0  0
 BY6  CONST_53  H44   C44   C45   C46      0.00   0.0  0
 BY6  CONST_54  H47   C47   S46   C46    180.00   0.0  0
 BY6  CONST_56  HNFA  NF    C8    C9     180.00   0.0  0
 BY6  CONST_58  HNFA  NF    C8    NE       0.00   0.0  0
 BY6  CONST_59  C13   NH    C12   C10    180.00   0.0  0
 BY6  CONST_60  C50   NP    C49   C48    180.00   0.0  0
 BY6  CONST_61  HNH   NH    C12   C10      0.00   0.0  0
 BY6  CONST_62  HNP   NP    C49   C48      0.00   0.0  0
 BY6  CONST_63  C13   NH    C12   O12      0.00   0.0  0
 BY6  CONST_64  C31   NK    C30   C13    180.00   0.0  0
 BY6  CONST_65  C31   NK    C30   O30      0.00   0.0  0
 BY6  CONST_66  C37   NL    C36   C34    180.00   0.0  0
 BY6  CONST_67  C37   NL    C36   O36      0.00   0.0  0
 BY6  CONST_68  C41   NM    C40   C37    180.00   0.0  0
 BY6  CONST_69  C41   NM    C40   O40      0.00   0.0  0
 BY6  CONST_70  C50   NP    C49   O49      0.00   0.0  0
 BY6  CONST_71  HNA   NA    C1    C2       0.00   0.0  0
 BY6  CONST_72  HNAA  NA    C1    C2     180.00   0.0  0
 BY6  CONST_73  HNA   NA    C1    O1     180.00   0.0  0
 BY6  CONST_74  HNAA  NA    C1    O1       0.00   0.0  0
 BY6  CONST_75  HND   ND    C4    C5       0.00   0.0  0
 BY6  CONST_76  HNDA  ND    C4    C5     180.00   0.0  0
 BY6  CONST_77  HND   ND    C4    O4     180.00   0.0  0
 BY6  CONST_78  HNDA  ND    C4    O4       0.00   0.0  0
 BY6  CONST_79  HNH   NH    C12   O12    180.00   0.0  0
 BY6  CONST_80  HNK   NK    C30   C13      0.00   0.0  0
 BY6  CONST_81  HNK   NK    C30   O30    180.00   0.0  0
 BY6  CONST_82  HNL   NL    C36   C34      0.00   0.0  0
 BY6  CONST_83  HNL   NL    C36   O36    180.00   0.0  0
 BY6  CONST_84  HNM   NM    C40   C37      0.00   0.0  0
 BY6  CONST_85  HNM   NM    C40   O40    180.00   0.0  0
 BY6  CONST_86  HNP   NP    C49   O49    180.00   0.0  0
 BY6  Var_01    O12   C12   C10   C9      -3.66  30.0  2
 BY6  Var_02    NH    C12   C10   C9     177.25  30.0  2
 BY6  Var_03    O12   C12   C10   NG     175.74  30.0  2
 BY6  Var_04    NH    C12   C10   NG      -3.36  30.0  2
 BY6  Var_05    C47   C48   C49   O49      1.42  30.0  2
 BY6  Var_06    NO    C48   C49   O49   -175.82  30.0  2
 BY6  Var_07    S43   C43   C42   C41   -109.79  30.0  2
 BY6  Var_08    NN    C43   C42   C41     68.25  30.0  2
 BY6  Var_09    NP    C49   C48   C47   -179.31  30.0  2
 BY6  Var_10    NP    C49   C48   NO       3.46  30.0  2
 BY6  Var_11    HA    CA    C9    C8      69.80  30.0  2
 BY6  Var_12    HAA   CA    C9    C8    -169.25  30.0  2
 BY6  Var_13    HAB   CA    C9    C8     -49.12  30.0  2
 BY6  Var_14    HA    CA    C9    C10   -108.68  30.0  2
 BY6  Var_15    HAA   CA    C9    C10     12.27  30.0  2
 BY6  Var_16    HAB   CA    C9    C10    132.41  30.0  2
 BY6  Var_17    H42   C42   C43   S43     12.07  30.0  2
 BY6  Var_18    H42A  C42   C43   S43    129.10  30.0  2
 BY6  Var_19    H42   C42   C43   NN    -169.89  30.0  2
 BY6  Var_20    H42A  C42   C43   NN     -52.86  30.0  2
 BY6  Var_21    C43   C42   C41   NM     177.61  30.0  1
 BY6  Var_22    NQ    C70   O68   C68   -170.22  30.0  3
 BY6  Var_23    O70   C70   O68   C68     11.06  30.0  3
 BY6  Var_24    H41   C41   C42   C43     56.73  30.0  3
 BY6  Var_25    H41A  C41   C42   C43    -61.81  30.0  3
 BY6  Var_26    C6    NC    C3    C2    -153.45  30.0  2
 BY6  Var_27    C6    C5    C4    ND     142.04  30.0  1
 BY6  Var_28    C6    C5    C4    O4     -39.76  30.0  1
 BY6  Var_29    C42   C41   NM    C40    -94.66  30.0  3
 BY6  Var_30    C52   C50   NP    C49     72.71  30.0  3
 BY6  Var_31    C53   C52   C50   NP      59.68  30.0  3
 BY6  Var_32    N18   C53   C52   C50   -177.95  30.0  3
 BY6  Var_33    C54   N18   C53   C52    178.69  30.0  3
 BY6  Var_34    C55   C54   N18   C53   -179.20  30.0  3
 BY6  Var_35    C56   C55   C54   N18    177.96  30.0  3
 BY6  Var_36    C571  C56   C55   C54   -178.16  30.0  3
 BY6  Var_37    N19   C571  C56   C55   -179.29  30.0  3
 BY6  Var_38    C581  N19   C571  C56    179.35  30.0  3
 BY6  Var_39    C591  C581  N19   C571   178.54  30.0  3
 BY6  Var_40    C601  C591  C581  N19    179.95  30.0  3
 BY6  Var_41    N20   C601  C591  C581  -179.01  30.0  3
 BY6  Var_42    HNC   NC    C3    C2     -32.48  30.0  2
 BY6  Var_43    H5    C5    C4    ND     -98.27  30.0  1
 BY6  Var_44    H5A   C5    C4    ND      16.53  30.0  1
 BY6  Var_45    H5    C5    C4    O4      79.92  30.0  1
 BY6  Var_46    H5A   C5    C4    O4    -165.27  30.0  1
 BY6  Var_47    H3    C3    NC    C6      84.13  30.0  3
 BY6  Var_48    H3A   C3    NC    C6     -34.89  30.0  3
 BY6  Var_49    H41   C41   NM    C40     26.97  30.0  3
 BY6  Var_50    H41A  C41   NM    C40    144.09  30.0  3
 BY6  Var_51    H42   C42   C41   NM      55.46  30.0  1
 BY6  Var_52    H42A  C42   C41   NM     -61.71  30.0  1
 BY6  Var_53    HNM   NM    C41   C42     82.00  30.0  2
 BY6  Var_54    H50   C50   NP    C49   -166.96  30.0  3
 BY6  Var_55    H50A  C50   NP    C49    -50.75  30.0  3
 BY6  Var_56    H75   C52   C50   NP    -179.06  30.0  3
 BY6  Var_57    H76   C52   C50   NP     -63.00  30.0  3
 BY6  Var_58    HNQ   NQ    C70   O68    174.88  30.0  2
 BY6  Var_59    HNQA  NQ    C70   O68     11.73  30.0  2
 BY6  Var_60    HNQ   NQ    C70   O70     -6.42  30.0  2
 BY6  Var_61    HNQA  NQ    C70   O70   -169.57  30.0  2
 BY6  Var_62    C52   C50   NP    HNP   -108.11  30.0  3
 BY6  Var_63    H77   C53   C52   C50    -58.74  30.0  3
 BY6  Var_64    H78   C53   C52   C50     56.93  30.0  3
 BY6  Var_65    H79   N18   C53   C52    -60.33  30.0  3
 BY6  Var_66    H50   C50   C52   C53    -59.03  30.0  1
 BY6  Var_67    H50A  C50   C52   C53   -176.89  30.0  1
 BY6  Var_68    H80   C54   N18   C53    -59.30  30.0  3
 BY6  Var_69    H81   C54   N18   C53     57.47  30.0  3
 BY6  Var_70    H75   C52   C53   N18     61.76  30.0  2
 BY6  Var_71    H76   C52   C53   N18    -54.85  30.0  2
 BY6  Var_72    H82   C55   C54   N18    -60.02  30.0  3
 BY6  Var_73    H83   C55   C54   N18     56.02  30.0  3
 BY6  Var_74    H77   C53   N18   C54     58.72  30.0  1
 BY6  Var_75    H78   C53   N18   C54    -58.17  30.0  1
 BY6  Var_76    H84   C56   C55   C54    -56.62  30.0  3
 BY6  Var_77    H85   C56   C55   C54     59.97  30.0  3
 BY6  Var_78    H79   N18   C54   C55     59.64  30.0  2
 BY6  Var_79    H86   C571  C56   C55    -59.67  30.0  3
 BY6  Var_80    H87   C571  C56   C55     55.69  30.0  3
 BY6  Var_81    H80   C54   C55   C56     58.65  30.0  1
 BY6  Var_82    H81   C54   C55   C56    -56.86  30.0  1
 BY6  Var_83    H88   N19   C571  C56    -60.27  30.0  3
 BY6  Var_84    H82   C55   C56   C571    59.73  30.0  2
 BY6  Var_85    H83   C55   C56   C571   -56.74  30.0  2
 BY6  Var_86    H89   C581  N19   C571   -61.20  30.0  3
 BY6  Var_87    H90   C581  N19   C571    55.50  30.0  3
 BY6  Var_88    H84   C56   C571  N19     59.13  30.0  1
 BY6  Var_89    H85   C56   C571  N19    -56.92  30.0  1
 BY6  Var_90    H91   C591  C581  N19    -58.47  30.0  3
 BY6  Var_91    H92   C591  C581  N19     58.20  30.0  3
 BY6  Var_92    H86   C571  N19   C581    59.07  30.0  1
 BY6  Var_93    H87   C571  N19   C581   -57.43  30.0  1
 BY6  Var_94    H93   C601  C591  C581   -53.49  30.0  3
 BY6  Var_95    H94   C601  C591  C581    61.91  30.0  3
 BY6  Var_96    H88   N19   C581  C591    58.19  30.0  1
 BY6  Var_97    H95   N20   C601  C591    67.02  30.0  3
 BY6  Var_98    H96   N20   C601  C591  -177.89  30.0  3
 BY6  Var_99    H89   C581  C591  C601    60.39  30.0  1
 BY6  Var_100   H90   C581  C591  C601   -55.18  30.0  1
 BY6  Var_101   H91   C591  C601  N20     58.95  30.0  1
 BY6  Var_102   H92   C591  C601  N20    -57.60  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
 BY6  chir_01  C2   C1   C3   NB   positiv
 BY6  chir_02  C6   NC   C5   C7   negativ
 BY6  chir_03  C13  NH   C30  C14  positiv
 BY6  chir_04  C14  OH1  C27  C13  negativ
 BY6  chir_05  C34  C36  C33  CC   positiv
 BY6  chir_06  C31  NK   C33  CB   negativ
 BY6  chir_07  C33  OH2  C31  C34  positiv
 BY6  chir_08  C37  NL   C40  C38  positiv
 BY6  chir_09  C38  OH3  C37  CD   negativ
 BY6  chir_10  C60  C61  O62  C59  positiv
 BY6  chir_11  C63  OH1  O62  C57  positiv
 BY6  chir_12  C57  O56  C58  C63  negativ
 BY6  chir_13  C58  O58  C57  C59  positiv
 BY6  chir_14  C59  O59  C60  C58  positiv
 BY6  chir_15  C69  O69  C64  C68  positiv
 BY6  chir_16  C68  O68  C67  C69  negativ
 BY6  chir_17  C67  O67  C65  C68  positiv
 BY6  chir_18  C65  O64  C67  C66  negativ
 BY6  chir_19  C64  O56  O64  C69  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
 BY6  plan-1   C14   0.020
 BY6  plan-1   C27   0.020
 BY6  plan-1   NJ    0.020
 BY6  plan-1   C28   0.020
 BY6  plan-1   C29   0.020
 BY6  plan-1   NI    0.020
 BY6  plan-1   H28   0.020
 BY6  plan-1   H29   0.020
 BY6  plan-1   HNI   0.020
 BY6  plan-2   C37   0.020
 BY6  plan-2   C40   0.020
 BY6  plan-2   O40   0.020
 BY6  plan-2   NM    0.020
 BY6  plan-2   C41   0.020
 BY6  plan-2   HNM   0.020
 BY6  plan-3   O49   0.020
 BY6  plan-3   C48   0.020
 BY6  plan-3   NP    0.020
 BY6  plan-3   HNP   0.020
 BY6  plan-3   C50   0.020
 BY6  plan-3   C49   0.020
 BY6  plan-4   C8    0.020
 BY6  plan-4   HNF   0.020
 BY6  plan-4   HNFA  0.020
 BY6  plan-4   NF    0.020
 BY6  plan-5   C43   0.020
 BY6  plan-5   S43   0.020
 BY6  plan-5   C44   0.020
 BY6  plan-5   C45   0.020
 BY6  plan-5   NN    0.020
 BY6  plan-5   C46   0.020
 BY6  plan-5   H44   0.020
 BY6  plan-5   C42   0.020
 BY6  plan-6   O68   0.020
 BY6  plan-6   C70   0.020
 BY6  plan-6   O70   0.020
 BY6  plan-6   NQ    0.020
 BY6  plan-7   C45   0.020
 BY6  plan-7   C47   0.020
 BY6  plan-7   C48   0.020
 BY6  plan-7   NO    0.020
 BY6  plan-7   C46   0.020
 BY6  plan-7   S46   0.020
 BY6  plan-7   H47   0.020
 BY6  plan-7   C49   0.020
 BY6  plan-8   C8    0.020
 BY6  plan-8   C9    0.020
 BY6  plan-8   C10   0.020
 BY6  plan-8   NG    0.020
 BY6  plan-8   C7    0.020
 BY6  plan-8   NE    0.020
 BY6  plan-8   C6    0.020
 BY6  plan-8   CA    0.020
 BY6  plan-8   C12   0.020
 BY6  plan-8   NF    0.020
 BY6  plan-9   NA    0.020
 BY6  plan-9   C2    0.020
 BY6  plan-9   C1    0.020
 BY6  plan-9   O1    0.020
 BY6  plan-9   HNA   0.020
 BY6  plan-9   HNAA  0.020
 BY6  plan-10  C5    0.020
 BY6  plan-10  C4    0.020
 BY6  plan-10  O4    0.020
 BY6  plan-10  HND   0.020
 BY6  plan-10  HNDA  0.020
 BY6  plan-10  ND    0.020
 BY6  plan-11  C10   0.020
 BY6  plan-11  C12   0.020
 BY6  plan-11  O12   0.020
 BY6  plan-11  NH    0.020
 BY6  plan-11  C13   0.020
 BY6  plan-11  HNH   0.020
 BY6  plan-12  C13   0.020
 BY6  plan-12  C30   0.020
 BY6  plan-12  O30   0.020
 BY6  plan-12  NK    0.020
 BY6  plan-12  C31   0.020
 BY6  plan-12  HNK   0.020
 BY6  plan-13  C34   0.020
 BY6  plan-13  C36   0.020
 BY6  plan-13  O36   0.020
 BY6  plan-13  NL    0.020
 BY6  plan-13  C37   0.020
 BY6  plan-13  HNL   0.020

