# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:34:39 2022
#   Inital geometry file: a 355 line input string
#   Ligand name: (2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-aminium) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](O)[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7[C@@H](O)C[C@@H](O[C@H]7C)O[C@H]8C[C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
#
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
 BNR  BNR  '(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-aminium) (non-preferred name)'  ligand  150  84  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BNR
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
 BNR  C1    C  CR16  0  -0.304   1.9656  -0.8959   16.4878
 BNR  C2    C  CR16  0  -0.214   3.2237  -1.4303   16.7079
 BNR  C3    C  CR16  0  -0.381   4.0391  -1.7763   15.6485
 BNR  C4    C  CR6   0   0.408   3.6130  -1.5926   14.3292
 BNR  O4    O  O2    0  -0.434   4.3759  -1.9163   13.2900
 BNR  C5    C  CR66  0  -0.129   2.3307  -1.0476   14.0844
 BNR  C6    C  CR6   0   0.419   1.8270  -0.8272   12.7178
 BNR  O6    O  O     0  -0.461   2.5165  -1.0784   11.7261
 BNR  C7    C  CR66  0  -0.223   0.4753  -0.2996   12.5407
 BNR  C8    C  CR6   0   0.351  -0.0291  -0.1252   11.2519
 BNR  O8    O  OH1   0  -0.613   0.6920  -0.3804   10.1698
 BNR  C9    C  CR6   0  -0.023  -1.3459   0.3710   11.0628
 BNR  C10   C  CH1   0  -0.012  -1.8691   0.4801    9.6466
 BNR  O10   O  O2    0  -0.497  -1.7568  -0.7981    9.0393
 BNR  C11   C  CH2   0  -0.484  -3.3252   0.9264    9.5776
 BNR  C12   C  CT    0   0.117  -3.6563   2.0097   10.5955
 BNR  O12   O  OH1   0  -0.659  -5.0039   2.3610   10.3892
 BNR  C13   C  C     0   0.383  -2.7745   3.2428   10.3449
 BNR  O13   O  O     0  -0.377  -1.8709   3.5320   11.0935
 BNR  C14   C  CH3   0  -0.766  -3.1059   4.0775    9.1383
 BNR  C15   C  CH2   0  -0.520  -3.4371   1.4310   11.9869
 BNR  C16   C  CR6   0  -0.016  -2.0930   0.7808   12.1429
 BNR  C17   C  CR6   0   0.342  -1.5931   0.5919   13.4556
 BNR  O17   O  OH1   0  -0.612  -2.3852   0.9500   14.4596
 BNR  C18   C  CR66  0  -0.200  -0.3273   0.0487   13.6511
 BNR  C19   C  CR6   0   0.389   0.1736  -0.1355   15.0000
 BNR  O19   O  O     0  -0.456  -0.5044   0.1725   15.9816
 BNR  C20   C  CR66  0  -0.014   1.5248  -0.7083   15.1870
 BNR  C21   C  CH3   0  -0.448   5.6634  -2.4682   13.5140
 BNR  C1'   C  CH1   0   0.332  -1.2067  -0.8248    7.7750
 BNR  C2'   C  CH2   0  -0.535  -0.7869  -2.2409    7.4428
 BNR  C3'   C  CH1   0  -0.018  -0.2982  -2.3248    6.0013
 BNR  O3'   O  OH1   0  -0.665   0.9105  -1.6311    5.7940
 BNR  C4'   C  CH1   0  -0.131  -1.3475  -1.7067    5.0793
 BNR  N4'   N  NT2   1  -0.685  -0.8155  -1.7047    3.6844
 BNR  C5'   C  CH1   0   0.016  -1.8213  -0.3064    5.5189
 BNR  O5'   O  O2    0  -0.492  -2.2113  -0.3993    6.8709
 BNR  C6'   C  CH3   0  -0.726  -0.8584   0.8455    5.2504
 BNR  C7'   C  CH2   0  -0.406  -1.7944  -1.2967    2.6293
 BNR  C8'   C  CR6   0   0.091  -1.1656  -1.3754    1.2716
 BNR  C1B   C  CR16  0  -0.309   0.2175  -1.3601  -17.0970
 BNR  C2B   C  CR16  0  -0.222  -0.7035  -2.2710  -17.5832
 BNR  C3B   C  CR16  0  -0.384  -1.8004  -2.6488  -16.8260
 BNR  C4B   C  CR6   0   0.397  -2.0055  -2.1046  -15.5573
 BNR  O4'   O  O2    0  -0.444  -3.0388  -2.4378  -14.7826
 BNR  C5B   C  CR66  0  -0.143  -1.0692  -1.1831  -15.0476
 BNR  C6B   C  CR6   0   0.343  -1.2544  -0.5125  -13.7406
 BNR  O6'   O  O     0  -0.362  -2.3518  -0.3548  -13.2509
 BNR  C7B   C  CR66  0  -0.170  -0.0220  -0.0297  -13.0684
 BNR  C8B   C  CR6   0   0.310   0.0204   0.0997  -11.6831
 BNR  O8'   O  OH1   0  -0.622  -1.0504  -0.2473  -10.9557
 BNR  C9'   C  CR6   0  -0.077   1.1848   0.5934  -11.0561
 BNR  CA'   C  CH1   0  -0.035   1.1780   0.7956   -9.5521
 BNR  OA'   O  O2    0  -0.536   0.6257  -0.3845   -8.9563
 BNR  CB'   C  CH2   0  -0.488   2.5544   1.0935   -8.9792
 BNR  CC'   C  CT    0   0.129   3.2950   2.1379   -9.8037
 BNR  OC'   O  OH1   0  -0.656   4.5178   2.3682   -9.1486
 BNR  CD'   C  C     0   0.380   2.4805   3.4416   -9.8352
 BNR  OD'   O  O     0  -0.373   1.8649   3.7668  -10.8227
 BNR  CE'   C  CH3   0  -0.764   2.5032   4.2837   -8.5905
 BNR  CF'   C  CH2   0  -0.595   3.5101   1.5808  -11.2045
 BNR  CG'   C  CR6   0   0.001   2.2754   0.9779  -11.8192
 BNR  CH'   C  CR6   0   0.314   2.2473   0.8084  -13.2179
 BNR  OH'   O  OH1   0  -0.597   3.3162   1.1128  -13.9699
 BNR  CI'   C  CR66  0  -0.144   1.1041   0.3142  -13.8404
 BNR  CJ'   C  CR6   0   0.345   1.0501   0.1250  -15.3052
 BNR  OJ'   O  O     0  -0.369   1.8058   0.6818  -16.0737
 BNR  CK'   C  CR66  0  -0.015   0.0389  -0.8358  -15.8238
 BNR  CL'   C  CH3   0  -0.444  -3.9637  -3.4069  -15.2454
 BNR  C1D   C  CH1   0   0.330   0.1904  -0.2712   -7.6331
 BNR  C2D   C  CH2   0  -0.535  -0.9358  -1.2584   -7.3999
 BNR  C3D   C  CH1   0  -0.018  -1.3419  -1.2624   -5.9304
 BNR  O3D   O  OH1   0  -0.663  -1.9669  -0.0624   -5.5402
 BNR  C4D   C  CH1   0  -0.127  -0.0952  -1.4400   -5.0653
 BNR  N4D   N  NT2   1  -0.686  -0.4985  -1.3346   -3.6345
 BNR  C5D   C  CH1   0   0.008   1.0511  -0.4725   -5.4186
 BNR  O5D   O  O2    0  -0.484   1.2837  -0.5925   -6.8091
 BNR  C6D   C  CH3   0  -0.730   0.8804   0.9740   -4.9684
 BNR  C8D   C  CR6   0   0.089   0.0093  -1.5303   -1.2501
 BNR  C9A   C  CR16  0  -0.266  -1.1392  -2.5845    0.5838
 BNR  C9B   C  CR16  0  -0.268  -0.5949  -0.2463    0.6944
 BNR  C1A   C  CR16  0  -0.266  -0.5535  -2.6624   -0.6689
 BNR  C1C   C  CR16  0  -0.265  -0.0109  -0.3234   -0.5602
 BNR  H1    H  HCR6  0   0.273   1.3335  -0.6297   17.3222
 BNR  H2    H  HCR6  0   0.282   3.5782  -1.5819   17.7183
 BNR  H3    H  HCR6  0   0.303   5.0138  -2.1913   15.8610
 BNR  HO8   H  HOH1  0   0.485   1.5740  -0.7058   10.4862
 BNR  H10   H  HCH1  0   0.251  -1.2374   1.1995    9.1060
 BNR  H111  H  HCH2  0   0.272  -3.9700   0.0698    9.7933
 BNR  H112  H  HCH2  0   0.269  -3.5548   1.2529    8.5619
 BNR  H12   H  HOH1  0   0.457  -5.2804   2.9763   11.0781
 BNR  H141  H  HCH3  0   0.266  -2.2074   4.5571    8.7547
 BNR  H142  H  HCH3  0   0.256  -3.5845   3.5102    8.3434
 BNR  H143  H  HCH3  0   0.281  -3.8035   4.8651    9.4332
 BNR  H151  H  HCH2  0   0.289  -4.2222   0.6896   12.1700
 BNR  H152  H  HCH2  0   0.273  -3.5631   2.2059   12.7459
 BNR  H17   H  HOH1  0   0.486  -1.9011   0.7641   15.2986
 BNR  H211  H  HCH3  0   0.269   6.0892  -2.6426   12.5298
 BNR  H212  H  HCH3  0   0.239   6.3098  -1.7801   14.0627
 BNR  H213  H  HCH3  0   0.239   5.6104  -3.4180   14.0503
 BNR  H1'   H  HCH1  0   0.206  -0.3455  -0.1451    7.7161
 BNR  H2'1  H  HCH2  0   0.271   0.0060  -2.5736    8.1162
 BNR  H2'2  H  HCH2  0   0.257  -1.6361  -2.9168    7.5763
 BNR  H3'   H  HCH1  0   0.274  -0.1882  -3.3819    5.7266
 BNR  HO3'  H  HOH1  0   0.471   1.6289  -2.1297    6.1968
 BNR  H4'   H  HCH1  0   0.337  -2.2129  -2.3723    5.0694
 BNR  HN'1  H  HNT2  0   0.471   0.0226  -1.1182    3.6366
 BNR  HN'2  H  HNT2  0   0.479  -0.4850  -2.6482    3.4647
 BNR  H5'   H  HCH1  0   0.273  -2.7508  -0.0844    4.9886
 BNR  H6'1  H  HCH3  0   0.234  -0.7646   1.0405    4.1804
 BNR  H6'2  H  HCH3  0   0.267  -1.2694   1.7547    5.6885
 BNR  H6'3  H  HCH3  0   0.258   0.1424   0.6919    5.6461
 BNR  H7'1  H  HCH2  0   0.331  -2.6458  -1.9692    2.7179
 BNR  H7'2  H  HCH2  0   0.318  -2.1276  -0.2863    2.8524
 BNR  H2'   H  HCR6  0   0.276  -0.5704  -2.7006  -18.5670
 BNR  H3B   H  HCR6  0   0.297  -2.4938  -3.3676  -17.2393
 BNR  HO8'  H  HOH1  0   0.489  -0.7390  -0.4507  -10.0571
 BNR  H10'  H  HCH1  0   0.272   0.4950   1.6299   -9.3317
 BNR  HL'1  H  HCH2  0   0.270   2.4652   1.4257   -7.9438
 BNR  HL'2  H  HCH2  0   0.283   3.1530   0.1786   -8.9777
 BNR  H12'  H  HOH1  0   0.460   5.0689   2.9452   -9.6905
 BNR  HK'1  H  HCH3  0   0.267   1.6426   4.9487   -8.5680
 BNR  HK'2  H  HCH3  0   0.254   2.5290   3.6882   -7.6791
 BNR  HK'3  H  HCH3  0   0.282   3.4072   4.8968   -8.5907
 BNR  HJ'1  H  HCH2  0   0.276   3.9017   2.3810  -11.8408
 BNR  HJ'2  H  HCH2  0   0.303   4.2928   0.8168  -11.1340
 BNR  H17'  H  HOH1  0   0.491   4.0988   1.2495  -13.4254
 BNR  HI'1  H  HCH3  0   0.266  -4.6957  -3.5287  -14.4516
 BNR  HI'2  H  HCH3  0   0.236  -4.4771  -3.0780  -16.1516
 BNR  HI'3  H  HCH3  0   0.236  -3.4839  -4.3695  -15.4360
 BNR  H1D   H  HCH1  0   0.221  -0.1493   0.7579   -7.4417
 BNR  H2B   H  HCH2  0   0.270  -0.6044  -2.2595   -7.6888
 BNR  H2D   H  HCH2  0   0.273  -1.8089  -1.0088   -8.0078
 BNR  H3D   H  HCH1  0   0.282  -2.0036  -2.1189   -5.7543
 BNR  HO3A  H  HOH1  0   0.474  -2.8893  -0.0871   -5.8145
 BNR  H4D   H  HCH1  0   0.341   0.2650  -2.4615   -5.2023
 BNR  HNB   H  HNT2  0   0.479  -1.2536  -2.0051   -3.4675
 BNR  HND   H  HNT2  0   0.471  -0.9240  -0.4183   -3.4648
 BNR  H5D   H  HCH1  0   0.283   1.9666  -0.8550   -4.9621
 BNR  H6B   H  HCH3  0   0.261  -0.0454   1.4404   -5.2955
 BNR  H6D   H  HCH3  0   0.242   0.9235   1.0586   -3.8806
 BNR  H6E   H  HCH3  0   0.268   1.7179   1.5596   -5.3479
 BNR  H9A   H  HCR6  0   0.277  -1.5831  -3.4695    1.0231
 BNR  H9B   H  HCR6  0   0.272  -0.6153   0.7022    1.2170
 BNR  H9A'  H  HCR6  0   0.276  -0.5364  -3.6086   -1.1957
 BNR  H9B'  H  HCR6  0   0.273   0.4278   0.5640   -1.0002
 BNR  C7D   C  CH2   0  -0.410   0.5825  -1.5988   -2.6325
 BNR  H1B   H  HCR6  0   0.267   1.0688  -1.0687  -17.6954
 BNR  H7B   H  HCH2  0   0.321   1.3635  -0.8569   -2.7778
 BNR  H7D   H  HCH2  0   0.332   0.9885  -2.5818   -2.8631

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
 BNR  C1   C2    aromatic  1.385  0.020  1.385
 BNR  C1   C20   aromatic  1.386  0.020  1.386
 BNR  C1   H1    single    0.930  0.020  1.080
 BNR  C2   C3    aromatic  1.381  0.020  1.381
 BNR  C2   H2    single    0.930  0.020  1.080
 BNR  C3   C4    aromatic  1.399  0.020  1.399
 BNR  C3   H3    single    0.930  0.020  1.080
 BNR  C4   O4    single    1.329  0.020  1.329
 BNR  C4   C5    aromatic  1.415  0.020  1.415
 BNR  O4   C21   single    1.419  0.020  1.419
 BNR  C5   C6    single    1.473  0.020  1.473
 BNR  C5   C20   aromatic  1.407  0.020  1.407
 BNR  C6   O6    double    1.234  0.020  1.234
 BNR  C6   C7    single    1.462  0.020  1.462
 BNR  C7   C8    aromatic  1.395  0.020  1.395
 BNR  C7   C18   aromatic  1.414  0.020  1.414
 BNR  C8   O8    single    1.325  0.020  1.325
 BNR  C8   C9    aromatic  1.420  0.020  1.420
 BNR  O8   HO8   single    0.850  0.020  0.980
 BNR  C9   C10   single    1.514  0.020  1.514
 BNR  C9   C16   aromatic  1.376  0.020  1.376
 BNR  C10  O10   single    1.420  0.020  1.420
 BNR  C10  C11   single    1.525  0.020  1.525
 BNR  C10  H10   single    0.970  0.020  1.090
 BNR  O10  C1'   single    1.379  0.020  1.379
 BNR  C11  C12   single    1.523  0.020  1.523
 BNR  C11  H111  single    0.970  0.020  1.090
 BNR  C11  H112  single    0.970  0.020  1.090
 BNR  C12  O12   single    1.408  0.020  1.408
 BNR  C12  C13   single    1.537  0.020  1.537
 BNR  C12  C15   single    1.523  0.020  1.523
 BNR  O12  H12   single    0.850  0.020  0.980
 BNR  C13  O13   double    1.209  0.020  1.209
 BNR  C13  C14   single    1.504  0.020  1.504
 BNR  C14  H141  single    0.970  0.020  1.090
 BNR  C14  H142  single    0.970  0.020  1.090
 BNR  C14  H143  single    0.970  0.020  1.090
 BNR  C15  C16   single    1.501  0.020  1.501
 BNR  C15  H151  single    0.970  0.020  1.090
 BNR  C15  H152  single    0.970  0.020  1.090
 BNR  C16  C17   aromatic  1.417  0.020  1.417
 BNR  C17  O17   single    1.328  0.020  1.328
 BNR  C17  C18   aromatic  1.391  0.020  1.391
 BNR  O17  H17   single    0.850  0.020  0.980
 BNR  C18  C19   single    1.451  0.020  1.451
 BNR  C19  O19   double    1.232  0.020  1.232
 BNR  C19  C20   single    1.479  0.020  1.479
 BNR  C21  H211  single    0.970  0.020  1.090
 BNR  C21  H212  single    0.970  0.020  1.090
 BNR  C21  H213  single    0.970  0.020  1.090
 BNR  C1'  C2'   single    1.514  0.020  1.514
 BNR  C1'  O5'   single    1.417  0.020  1.417
 BNR  C1'  H1'   single    0.970  0.020  1.090
 BNR  C2'  C3'   single    1.524  0.020  1.524
 BNR  C2'  H2'1  single    0.970  0.020  1.090
 BNR  C2'  H2'2  single    0.970  0.020  1.090
 BNR  C3'  O3'   single    1.409  0.020  1.409
 BNR  C3'  C4'   single    1.527  0.020  1.527
 BNR  C3'  H3'   single    0.970  0.020  1.090
 BNR  O3'  HO3'  single    0.850  0.020  0.980
 BNR  C4'  N4'   single    1.493  0.020  1.493
 BNR  C4'  C5'   single    1.542  0.020  1.542
 BNR  C4'  H4'   single    0.970  0.020  1.090
 BNR  N4'  C7'   single    1.496  0.020  1.496
 BNR  N4'  HN'1  single    0.890  0.020  1.040
 BNR  N4'  HN'2  single    0.890  0.020  1.040
 BNR  C5'  O5'   single    1.410  0.020  1.410
 BNR  C5'  C6'   single    1.525  0.020  1.525
 BNR  C5'  H5'   single    0.970  0.020  1.090
 BNR  C6'  H6'1  single    0.970  0.020  1.090
 BNR  C6'  H6'2  single    0.970  0.020  1.090
 BNR  C6'  H6'3  single    0.970  0.020  1.090
 BNR  C7'  C8'   single    1.498  0.020  1.498
 BNR  C7'  H7'1  single    0.970  0.020  1.090
 BNR  C7'  H7'2  single    0.970  0.020  1.090
 BNR  C8'  C9A   aromatic  1.391  0.020  1.391
 BNR  C8'  C9B   aromatic  1.391  0.020  1.391
 BNR  C1B  C2B   aromatic  1.384  0.020  1.384
 BNR  C1B  CK'   aromatic  1.388  0.020  1.388
 BNR  C1B  H1B   single    0.930  0.020  1.080
 BNR  C2B  C3B   aromatic  1.385  0.020  1.385
 BNR  C2B  H2'   single    0.930  0.020  1.080
 BNR  C3B  C4B   aromatic  1.396  0.020  1.396
 BNR  C3B  H3B   single    0.930  0.020  1.080
 BNR  C4B  O4'   single    1.334  0.020  1.334
 BNR  C4B  C5B   aromatic  1.409  0.020  1.409
 BNR  O4'  CL'   single    1.417  0.020  1.417
 BNR  C5B  C6B   single    1.481  0.020  1.481
 BNR  C5B  CK'   aromatic  1.397  0.020  1.397
 BNR  C6B  O6'   double    1.212  0.020  1.212
 BNR  C6B  C7B   single    1.484  0.020  1.484
 BNR  C7B  C8B   aromatic  1.392  0.020  1.392
 BNR  C7B  CI'   aromatic  1.408  0.020  1.408
 BNR  C8B  O8'   single    1.340  0.020  1.340
 BNR  C8B  C9'   aromatic  1.412  0.020  1.412
 BNR  O8'  HO8'  single    0.850  0.020  0.980
 BNR  C9'  CA'   single    1.518  0.020  1.518
 BNR  C9'  CG'   aromatic  1.385  0.020  1.385
 BNR  CA'  OA'   single    1.433  0.020  1.433
 BNR  CA'  CB'   single    1.520  0.020  1.520
 BNR  CA'  H10'  single    0.970  0.020  1.090
 BNR  OA'  C1D   single    1.398  0.020  1.398
 BNR  CB'  CC'   single    1.523  0.020  1.523
 BNR  CB'  HL'1  single    0.970  0.020  1.090
 BNR  CB'  HL'2  single    0.970  0.020  1.090
 BNR  CC'  OC'   single    1.406  0.020  1.406
 BNR  CC'  CD'   single    1.538  0.020  1.538
 BNR  CC'  CF'   single    1.523  0.020  1.523
 BNR  OC'  H12'  single    0.850  0.020  0.980
 BNR  CD'  OD'   double    1.208  0.020  1.208
 BNR  CD'  CE'   single    1.503  0.020  1.503
 BNR  CE'  HK'1  single    0.970  0.020  1.090
 BNR  CE'  HK'2  single    0.970  0.020  1.090
 BNR  CE'  HK'3  single    0.970  0.020  1.090
 BNR  CF'  CG'   single    1.505  0.020  1.505
 BNR  CF'  HJ'1  single    0.970  0.020  1.090
 BNR  CF'  HJ'2  single    0.970  0.020  1.090
 BNR  CG'  CH'   aromatic  1.409  0.020  1.409
 BNR  CH'  OH'   single    1.342  0.020  1.342
 BNR  CH'  CI'   aromatic  1.392  0.020  1.392
 BNR  OH'  H17'  single    0.850  0.020  0.980
 BNR  CI'  CJ'   single    1.478  0.020  1.478
 BNR  CJ'  OJ'   double    1.213  0.020  1.213
 BNR  CJ'  CK'   single    1.488  0.020  1.488
 BNR  CL'  HI'1  single    0.970  0.020  1.090
 BNR  CL'  HI'2  single    0.970  0.020  1.090
 BNR  CL'  HI'3  single    0.970  0.020  1.090
 BNR  C1D  C2D   single    1.516  0.020  1.516
 BNR  C1D  O5D   single    1.406  0.020  1.406
 BNR  C1D  H1D   single    0.970  0.020  1.090
 BNR  C2D  C3D   single    1.525  0.020  1.525
 BNR  C2D  H2B   single    0.970  0.020  1.090
 BNR  C2D  H2D   single    0.970  0.020  1.090
 BNR  C3D  O3D   single    1.408  0.020  1.408
 BNR  C3D  C4D   single    1.528  0.020  1.528
 BNR  C3D  H3D   single    0.970  0.020  1.090
 BNR  O3D  HO3A  single    0.850  0.020  0.980
 BNR  C4D  N4D   single    1.490  0.020  1.490
 BNR  C4D  C5D   single    1.541  0.020  1.541
 BNR  C4D  H4D   single    0.970  0.020  1.090
 BNR  N4D  C7D   single    1.497  0.020  1.497
 BNR  N4D  HNB   single    0.890  0.020  1.040
 BNR  N4D  HND   single    0.890  0.020  1.040
 BNR  C5D  O5D   single    1.415  0.020  1.415
 BNR  C5D  C6D   single    1.525  0.020  1.525
 BNR  C5D  H5D   single    0.970  0.020  1.090
 BNR  C6D  H6B   single    0.970  0.020  1.090
 BNR  C6D  H6D   single    0.970  0.020  1.090
 BNR  C6D  H6E   single    0.970  0.020  1.090
 BNR  C7D  C8D   single    1.498  0.020  1.498
 BNR  C7D  H7B   single    0.970  0.020  1.090
 BNR  C7D  H7D   single    0.970  0.020  1.090
 BNR  C8D  C1A   aromatic  1.391  0.020  1.391
 BNR  C8D  C1C   aromatic  1.390  0.020  1.390
 BNR  C9A  C1A   aromatic  1.385  0.020  1.385
 BNR  C9A  H9A   single    0.930  0.020  1.080
 BNR  C9B  C1C   aromatic  1.386  0.020  1.386
 BNR  C9B  H9B   single    0.930  0.020  1.080
 BNR  C1A  H9A'  single    0.930  0.020  1.080
 BNR  C1C  H9B'  single    0.930  0.020  1.080

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
 BNR  H1    C1   C20   120.36  3.000
 BNR  H1    C1   C2    120.27  3.000
 BNR  C20   C1   C2    119.37  3.000
 BNR  H2    C2   C3    119.21  3.000
 BNR  H2    C2   C1    120.03  3.000
 BNR  C3    C2   C1    120.75  3.000
 BNR  H3    C3   C4    120.72  3.000
 BNR  H3    C3   C2    118.56  3.000
 BNR  C4    C3   C2    120.72  3.000
 BNR  C5    C4   O4    118.61  3.000
 BNR  C5    C4   C3    119.34  3.000
 BNR  O4    C4   C3    122.05  3.000
 BNR  C21   O4   C4    119.49  3.000
 BNR  C20   C5   C6    119.67  3.000
 BNR  C20   C5   C4    118.45  3.000
 BNR  C6    C5   C4    121.88  3.000
 BNR  C7    C6   O6    119.53  3.000
 BNR  C7    C6   C5    118.86  3.000
 BNR  O6    C6   C5    121.61  3.000
 BNR  C18   C7   C8    119.31  3.000
 BNR  C18   C7   C6    121.25  3.000
 BNR  C8    C7   C6    119.43  3.000
 BNR  C9    C8   O8    117.59  3.000
 BNR  C9    C8   C7    120.14  3.000
 BNR  O8    C8   C7    122.25  3.000
 BNR  HO8   O8   C8    106.65  3.000
 BNR  C16   C9   C10   121.69  3.000
 BNR  C16   C9   C8    120.21  3.000
 BNR  C10   C9   C8    118.06  3.000
 BNR  H10   C10  C11   109.57  3.000
 BNR  H10   C10  O10   109.47  3.000
 BNR  C11   C10  O10   108.65  3.000
 BNR  H10   C10  C9    107.98  3.000
 BNR  C11   C10  C9    113.18  3.000
 BNR  O10   C10  C9    107.94  3.000
 BNR  C1'   O10  C10   116.18  3.000
 BNR  H112  C11  H111  107.08  3.000
 BNR  H112  C11  C12   111.32  3.000
 BNR  H111  C11  C12   107.29  3.000
 BNR  H112  C11  C10   109.31  3.000
 BNR  H111  C11  C10   108.96  3.000
 BNR  C12   C11  C10   112.69  3.000
 BNR  C15   C12  C13   111.80  3.000
 BNR  C15   C12  O12   111.50  3.000
 BNR  C13   C12  O12   108.97  3.000
 BNR  C15   C12  C11   108.01  3.000
 BNR  C13   C12  C11   109.70  3.000
 BNR  O12   C12  C11   106.72  3.000
 BNR  H12   O12  C12   109.21  3.000
 BNR  C14   C13  O13   121.92  3.000
 BNR  C14   C13  C12   116.73  3.000
 BNR  O13   C13  C12   121.34  3.000
 BNR  H143  C14  H142  107.00  3.000
 BNR  H143  C14  H141  107.73  3.000
 BNR  H142  C14  H141  109.61  3.000
 BNR  H143  C14  C13   108.92  3.000
 BNR  H142  C14  C13   113.19  3.000
 BNR  H141  C14  C13   110.21  3.000
 BNR  H152  C15  H151  106.35  3.000
 BNR  H152  C15  C16   109.78  3.000
 BNR  H151  C15  C16   109.34  3.000
 BNR  H152  C15  C12   110.42  3.000
 BNR  H151  C15  C12   107.87  3.000
 BNR  C16   C15  C12   112.85  3.000
 BNR  C17   C16  C15   118.02  3.000
 BNR  C17   C16  C9    119.73  3.000
 BNR  C15   C16  C9    122.25  3.000
 BNR  C18   C17  O17   122.80  3.000
 BNR  C18   C17  C16   120.21  3.000
 BNR  O17   C17  C16   116.99  3.000
 BNR  H17   O17  C17   107.43  3.000
 BNR  C19   C18  C17   119.63  3.000
 BNR  C19   C18  C7    120.20  3.000
 BNR  C17   C18  C7    120.16  3.000
 BNR  C20   C19  O19   119.91  3.000
 BNR  C20   C19  C18   118.82  3.000
 BNR  O19   C19  C18   121.27  3.000
 BNR  C19   C20  C5    121.15  3.000
 BNR  C19   C20  C1    117.48  3.000
 BNR  C5    C20  C1    121.36  3.000
 BNR  H213  C21  H212  109.27  3.000
 BNR  H213  C21  H211  108.93  3.000
 BNR  H212  C21  H211  108.92  3.000
 BNR  H213  C21  O4    111.83  3.000
 BNR  H212  C21  O4    111.80  3.000
 BNR  H211  C21  O4    105.97  3.000
 BNR  H1'   C1'  O5'   109.61  3.000
 BNR  H1'   C1'  C2'   110.46  3.000
 BNR  O5'   C1'  C2'   109.72  3.000
 BNR  H1'   C1'  O10   110.48  3.000
 BNR  O5'   C1'  O10   107.24  3.000
 BNR  C2'   C1'  O10   109.27  3.000
 BNR  H2'2  C2'  H2'1  107.47  3.000
 BNR  H2'2  C2'  C3'   109.29  3.000
 BNR  H2'1  C2'  C3'   109.48  3.000
 BNR  H2'2  C2'  C1'   109.64  3.000
 BNR  H2'1  C2'  C1'   110.54  3.000
 BNR  C3'   C2'  C1'   110.36  3.000
 BNR  H3'   C3'  C4'   107.91  3.000
 BNR  H3'   C3'  O3'   110.57  3.000
 BNR  C4'   C3'  O3'   107.53  3.000
 BNR  H3'   C3'  C2'   108.77  3.000
 BNR  C4'   C3'  C2'   109.17  3.000
 BNR  O3'   C3'  C2'   112.77  3.000
 BNR  HO3'  O3'  C3'   108.88  3.000
 BNR  H4'   C4'  C5'   108.21  3.000
 BNR  H4'   C4'  N4'   105.95  3.000
 BNR  C5'   C4'  N4'   111.99  3.000
 BNR  H4'   C4'  C3'   107.66  3.000
 BNR  C5'   C4'  C3'   113.98  3.000
 BNR  N4'   C4'  C3'   108.65  3.000
 BNR  HN'2  N4'  HN'1  104.69  3.000
 BNR  HN'2  N4'  C7'   108.14  3.000
 BNR  HN'1  N4'  C7'   110.27  3.000
 BNR  HN'2  N4'  C4'   108.32  3.000
 BNR  HN'1  N4'  C4'   109.64  3.000
 BNR  C7'   N4'  C4'   115.23  3.000
 BNR  H5'   C5'  C6'   107.34  3.000
 BNR  H5'   C5'  O5'   104.08  3.000
 BNR  C6'   C5'  O5'   113.15  3.000
 BNR  H5'   C5'  C4'   107.91  3.000
 BNR  C6'   C5'  C4'   116.21  3.000
 BNR  O5'   C5'  C4'   107.36  3.000
 BNR  C5'   O5'  C1'   115.81  3.000
 BNR  H6'3  C6'  H6'2  108.59  3.000
 BNR  H6'3  C6'  H6'1  107.63  3.000
 BNR  H6'2  C6'  H6'1  106.11  3.000
 BNR  H6'3  C6'  C5'   114.23  3.000
 BNR  H6'2  C6'  C5'   108.74  3.000
 BNR  H6'1  C6'  C5'   111.20  3.000
 BNR  H7'2  C7'  H7'1  108.53  3.000
 BNR  H7'2  C7'  C8'   111.31  3.000
 BNR  H7'1  C7'  C8'   111.69  3.000
 BNR  H7'2  C7'  N4'   108.02  3.000
 BNR  H7'1  C7'  N4'   106.61  3.000
 BNR  C8'   C7'  N4'   110.49  3.000
 BNR  C9B   C8'  C9A   119.52  3.000
 BNR  C9B   C8'  C7'   120.38  3.000
 BNR  C9A   C8'  C7'   120.10  3.000
 BNR  H1B   C1B  CK'   120.48  3.000
 BNR  H1B   C1B  C2B   120.49  3.000
 BNR  CK'   C1B  C2B   119.02  3.000
 BNR  H2'   C2B  C3B   119.09  3.000
 BNR  H2'   C2B  C1B   119.94  3.000
 BNR  C3B   C2B  C1B   120.97  3.000
 BNR  H3B   C3B  C4B   120.84  3.000
 BNR  H3B   C3B  C2B   118.70  3.000
 BNR  C4B   C3B  C2B   120.45  3.000
 BNR  C5B   C4B  O4'   117.91  3.000
 BNR  C5B   C4B  C3B   119.09  3.000
 BNR  O4'   C4B  C3B   122.99  3.000
 BNR  CL'   O4'  C4B   119.13  3.000
 BNR  CK'   C5B  C6B   118.50  3.000
 BNR  CK'   C5B  C4B   119.26  3.000
 BNR  C6B   C5B  C4B   122.16  3.000
 BNR  C7B   C6B  O6'   121.76  3.000
 BNR  C7B   C6B  C5B   116.31  3.000
 BNR  O6'   C6B  C5B   121.93  3.000
 BNR  CI'   C7B  C8B   119.91  3.000
 BNR  CI'   C7B  C6B   119.68  3.000
 BNR  C8B   C7B  C6B   120.40  3.000
 BNR  C9'   C8B  O8'   120.56  3.000
 BNR  C9'   C8B  C7B   119.98  3.000
 BNR  O8'   C8B  C7B   119.46  3.000
 BNR  HO8'  O8'  C8B   107.45  3.000
 BNR  CG'   C9'  CA'   120.82  3.000
 BNR  CG'   C9'  C8B   120.11  3.000
 BNR  CA'   C9'  C8B   118.89  3.000
 BNR  H10'  CA'  CB'   109.75  3.000
 BNR  H10'  CA'  OA'   107.57  3.000
 BNR  CB'   CA'  OA'   110.71  3.000
 BNR  H10'  CA'  C9'   107.59  3.000
 BNR  CB'   CA'  C9'   113.30  3.000
 BNR  OA'   CA'  C9'   107.70  3.000
 BNR  C1D   OA'  CA'   116.55  3.000
 BNR  HL'2  CB'  HL'1  107.35  3.000
 BNR  HL'2  CB'  CC'   107.96  3.000
 BNR  HL'1  CB'  CC'   110.17  3.000
 BNR  HL'2  CB'  CA'   109.41  3.000
 BNR  HL'1  CB'  CA'   110.08  3.000
 BNR  CC'   CB'  CA'   111.75  3.000
 BNR  CF'   CC'  CD'   111.48  3.000
 BNR  CF'   CC'  OC'   111.45  3.000
 BNR  CD'   CC'  OC'   109.35  3.000
 BNR  CF'   CC'  CB'   108.41  3.000
 BNR  CD'   CC'  CB'   109.57  3.000
 BNR  OC'   CC'  CB'   106.44  3.000
 BNR  H12'  OC'  CC'   109.45  3.000
 BNR  CE'   CD'  OD'   122.26  3.000
 BNR  CE'   CD'  CC'   116.75  3.000
 BNR  OD'   CD'  CC'   120.98  3.000
 BNR  HK'3  CE'  HK'2  106.71  3.000
 BNR  HK'3  CE'  HK'1  108.15  3.000
 BNR  HK'2  CE'  HK'1  109.62  3.000
 BNR  HK'3  CE'  CD'   109.08  3.000
 BNR  HK'2  CE'  CD'   112.78  3.000
 BNR  HK'1  CE'  CD'   110.34  3.000
 BNR  HJ'2  CF'  HJ'1  106.94  3.000
 BNR  HJ'2  CF'  CG'   109.44  3.000
 BNR  HJ'1  CF'  CG'   110.42  3.000
 BNR  HJ'2  CF'  CC'   107.26  3.000
 BNR  HJ'1  CF'  CC'   108.53  3.000
 BNR  CG'   CF'  CC'   113.97  3.000
 BNR  CH'   CG'  CF'   118.02  3.000
 BNR  CH'   CG'  C9'   119.84  3.000
 BNR  CF'   CG'  C9'   122.14  3.000
 BNR  CI'   CH'  OH'   118.95  3.000
 BNR  CI'   CH'  CG'   120.19  3.000
 BNR  OH'   CH'  CG'   120.87  3.000
 BNR  H17'  OH'  CH'   111.26  3.000
 BNR  CJ'   CI'  CH'   121.23  3.000
 BNR  CJ'   CI'  C7B   118.88  3.000
 BNR  CH'   CI'  C7B   119.88  3.000
 BNR  CK'   CJ'  OJ'   119.93  3.000
 BNR  CK'   CJ'  CI'   116.93  3.000
 BNR  OJ'   CJ'  CI'   123.12  3.000
 BNR  CJ'   CK'  C5B   120.39  3.000
 BNR  CJ'   CK'  C1B   118.42  3.000
 BNR  C5B   CK'  C1B   121.18  3.000
 BNR  HI'3  CL'  HI'2  109.09  3.000
 BNR  HI'3  CL'  HI'1  108.94  3.000
 BNR  HI'2  CL'  HI'1  108.86  3.000
 BNR  HI'3  CL'  O4'   111.90  3.000
 BNR  HI'2  CL'  O4'   111.82  3.000
 BNR  HI'1  CL'  O4'   106.13  3.000
 BNR  H1D   C1D  O5D   110.60  3.000
 BNR  H1D   C1D  C2D   110.67  3.000
 BNR  O5D   C1D  C2D   109.80  3.000
 BNR  H1D   C1D  OA'   109.67  3.000
 BNR  O5D   C1D  OA'   107.10  3.000
 BNR  C2D   C1D  OA'   108.92  3.000
 BNR  H2D   C2D  H2B   107.72  3.000
 BNR  H2D   C2D  C3D   108.90  3.000
 BNR  H2B   C2D  C3D   109.45  3.000
 BNR  H2D   C2D  C1D   111.05  3.000
 BNR  H2B   C2D  C1D   109.30  3.000
 BNR  C3D   C2D  C1D   110.36  3.000
 BNR  H3D   C3D  C4D   108.10  3.000
 BNR  H3D   C3D  O3D   110.69  3.000
 BNR  C4D   C3D  O3D   107.72  3.000
 BNR  H3D   C3D  C2D   108.52  3.000
 BNR  C4D   C3D  C2D   109.19  3.000
 BNR  O3D   C3D  C2D   112.52  3.000
 BNR  HO3A  O3D  C3D   108.93  3.000
 BNR  H4D   C4D  C5D   108.25  3.000
 BNR  H4D   C4D  N4D   106.02  3.000
 BNR  C5D   C4D  N4D   112.14  3.000
 BNR  H4D   C4D  C3D   107.88  3.000
 BNR  C5D   C4D  C3D   113.84  3.000
 BNR  N4D   C4D  C3D   108.34  3.000
 BNR  HND   N4D  HNB   104.62  3.000
 BNR  HND   N4D  C7D   110.30  3.000
 BNR  HNB   N4D  C7D   107.93  3.000
 BNR  HND   N4D  C4D   109.55  3.000
 BNR  HNB   N4D  C4D   108.05  3.000
 BNR  C7D   N4D  C4D   115.76  3.000
 BNR  H5D   C5D  C6D   107.62  3.000
 BNR  H5D   C5D  O5D   104.08  3.000
 BNR  C6D   C5D  O5D   112.90  3.000
 BNR  H5D   C5D  C4D   107.93  3.000
 BNR  C6D   C5D  C4D   116.40  3.000
 BNR  O5D   C5D  C4D   107.12  3.000
 BNR  C5D   O5D  C1D   115.38  3.000
 BNR  H6E   C6D  H6D   105.96  3.000
 BNR  H6E   C6D  H6B   108.60  3.000
 BNR  H6D   C6D  H6B   107.47  3.000
 BNR  H6E   C6D  C5D   108.72  3.000
 BNR  H6D   C6D  C5D   111.30  3.000
 BNR  H6B   C6D  C5D   114.43  3.000
 BNR  C1C   C8D  C1A   119.55  3.000
 BNR  C1C   C8D  C7D   120.20  3.000
 BNR  C1A   C8D  C7D   120.20  3.000
 BNR  H9A   C9A  C1A   119.62  3.000
 BNR  H9A   C9A  C8'   120.12  3.000
 BNR  C1A   C9A  C8'   120.26  3.000
 BNR  H9B   C9B  C1C   119.56  3.000
 BNR  H9B   C9B  C8'   120.20  3.000
 BNR  C1C   C9B  C8'   120.23  3.000
 BNR  H9A'  C1A  C9A   119.71  3.000
 BNR  H9A'  C1A  C8D   120.08  3.000
 BNR  C9A   C1A  C8D   120.21  3.000
 BNR  H9B'  C1C  C9B   119.53  3.000
 BNR  H9B'  C1C  C8D   120.24  3.000
 BNR  C9B   C1C  C8D   120.23  3.000
 BNR  H7D   C7D  H7B   108.68  3.000
 BNR  H7D   C7D  C8D   112.30  3.000
 BNR  H7B   C7D  C8D   111.54  3.000
 BNR  H7D   C7D  N4D   106.67  3.000
 BNR  H7B   C7D  N4D   107.99  3.000
 BNR  C8D   C7D  N4D   109.46  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
 BNR  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 BNR  CONST_02  C4    C5   C20  C1      0.00   0.0  0
 BNR  CONST_03  C5    C20  C1   C2      0.00   0.0  0
 BNR  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 BNR  CONST_05  C20   C1   C2   C3      0.00   0.0  0
 BNR  CONST_06  C20   C5   C4   C3      0.00   0.0  0
 BNR  CONST_07  C16   C9   C8   C7      0.00   0.0  0
 BNR  CONST_08  C16   C17  C18  C7      0.00   0.0  0
 BNR  CONST_09  C17   C18  C7   C8      0.00   0.0  0
 BNR  CONST_10  C17   C16  C9   C8      0.00   0.0  0
 BNR  CONST_11  C18   C7   C8   C9      0.00   0.0  0
 BNR  CONST_12  C18   C17  C16  C9      0.00   0.0  0
 BNR  CONST_13  C8D   C1A  C9A  C8'     0.00   0.0  0
 BNR  CONST_14  C8D   C1C  C9B  C8'     0.00   0.0  0
 BNR  CONST_15  C4B   C3B  C2B  C1B     0.00   0.0  0
 BNR  CONST_16  C4B   C5B  CK'  C1B     0.00   0.0  0
 BNR  CONST_17  C5B   CK'  C1B  C2B     0.00   0.0  0
 BNR  CONST_18  C5B   C4B  C3B  C2B     0.00   0.0  0
 BNR  CONST_19  CK'   C1B  C2B  C3B     0.00   0.0  0
 BNR  CONST_20  CK'   C5B  C4B  C3B     0.00   0.0  0
 BNR  CONST_21  CG'   C9'  C8B  C7B     0.00   0.0  0
 BNR  CONST_22  CG'   CH'  CI'  C7B     0.00   0.0  0
 BNR  CONST_23  CH'   CI'  C7B  C8B     0.00   0.0  0
 BNR  CONST_24  CH'   CG'  C9'  C8B     0.00   0.0  0
 BNR  CONST_25  CI'   C7B  C8B  C9'     0.00   0.0  0
 BNR  CONST_26  CI'   CH'  CG'  C9'     0.00   0.0  0
 BNR  CONST_27  C1C   C9B  C8'  C9A     0.00   0.0  0
 BNR  CONST_28  C1C   C8D  C1A  C9A     0.00   0.0  0
 BNR  CONST_29  C1A   C9A  C8'  C9B     0.00   0.0  0
 BNR  CONST_30  C1A   C8D  C1C  C9B     0.00   0.0  0
 BNR  CONST_31  O4    C4   C3   C2    180.00   0.0  0
 BNR  CONST_32  C6    C5   C4   O4      0.00   0.0  0
 BNR  CONST_33  C20   C5   C4   O4    180.00   0.0  0
 BNR  CONST_34  O8    C8   C7   C6      0.00   0.0  0
 BNR  CONST_35  O17   C17  C18  C7    180.00   0.0  0
 BNR  CONST_36  C18   C7   C8   O8    180.00   0.0  0
 BNR  CONST_37  C10   C9   C8   O8      0.00   0.0  0
 BNR  CONST_38  C16   C9   C8   O8    180.00   0.0  0
 BNR  CONST_39  O17   C17  C16  C9    180.00   0.0  0
 BNR  CONST_40  O17   C17  C16  C15     0.00   0.0  0
 BNR  CONST_41  C19   C18  C17  O17     0.00   0.0  0
 BNR  CONST_42  C1A   C9A  C8'  C7'   180.00   0.0  0
 BNR  CONST_43  C1C   C9B  C8'  C7'   180.00   0.0  0
 BNR  CONST_44  O4'   C4B  C3B  C2B   180.00   0.0  0
 BNR  CONST_45  C6B   C5B  C4B  O4'     0.00   0.0  0
 BNR  CONST_46  CK'   C5B  C4B  O4'   180.00   0.0  0
 BNR  CONST_47  O8'   C8B  C7B  C6B     0.00   0.0  0
 BNR  CONST_48  OH'   CH'  CI'  C7B   180.00   0.0  0
 BNR  CONST_49  CI'   C7B  C8B  O8'   180.00   0.0  0
 BNR  CONST_50  CA'   C9'  C8B  O8'     0.00   0.0  0
 BNR  CONST_51  CG'   C9'  C8B  O8'   180.00   0.0  0
 BNR  CONST_52  OH'   CH'  CG'  C9'   180.00   0.0  0
 BNR  CONST_53  OH'   CH'  CG'  CF'     0.00   0.0  0
 BNR  CONST_54  CJ'   CI'  CH'  OH'     0.00   0.0  0
 BNR  CONST_55  C9A   C1A  C8D  C7D   180.00   0.0  0
 BNR  CONST_56  C9B   C1C  C8D  C7D   180.00   0.0  0
 BNR  CONST_57  H3    C3   C2   C1    180.00   0.0  0
 BNR  CONST_58  H1    C1   C2   C3    180.00   0.0  0
 BNR  CONST_59  H2    C2   C3   C4    180.00   0.0  0
 BNR  CONST_60  H9A'  C1A  C9A  C8'   180.00   0.0  0
 BNR  CONST_61  H9B'  C1C  C9B  C8'   180.00   0.0  0
 BNR  CONST_62  H3B   C3B  C2B  C1B   180.00   0.0  0
 BNR  CONST_63  H1B   C1B  C2B  C3B   180.00   0.0  0
 BNR  CONST_64  H2'   C2B  C3B  C4B   180.00   0.0  0
 BNR  CONST_65  H9A   C9A  C1A  C8D   180.00   0.0  0
 BNR  CONST_66  H9B   C9B  C1C  C8D   180.00   0.0  0
 BNR  Var_01    C12   C15  C16  C9    -19.79  30.0  1
 BNR  Var_02    CC'   CF'  CG'  C9'   -18.80  30.0  1
 BNR  Var_03    C8'   C7'  N4'  C4'  -178.13  30.0  3
 BNR  Var_04    C9A   C8'  C7'  N4'    84.59  30.0  2
 BNR  Var_05    C8D   C7D  N4D  C4D  -176.89  30.0  3
 BNR  Var_06    C1A   C8D  C7D  N4D    87.43  30.0  2
 BNR  Var_07    H211  C21  O4   C4   -179.73  30.0  3
 BNR  Var_08    H141  C14  C13  C12  -150.51  30.0  3
 BNR  Var_09    HI'1  CL'  O4'  C4B   178.89  30.0  3
 BNR  Var_10    HK'1  CE'  CD'  CC'  -158.78  30.0  3

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
 BNR  chir_01  C10  C9   O10  C11  negativ
 BNR  chir_02  C12  C11  C13  C15  positiv
 BNR  chir_03  C1'  O10  O5'  C2'  positiv
 BNR  chir_04  C3'  O3'  C4'  C2'  positiv
 BNR  chir_05  C4'  N4'  C5'  C3'  positiv
 BNR  chir_06  C5'  O5'  C4'  C6'  positiv
 BNR  chir_07  CA'  C9'  OA'  CB'  negativ
 BNR  chir_08  CC'  CB'  CD'  CF'  positiv
 BNR  chir_09  C1D  OA'  O5D  C2D  positiv
 BNR  chir_10  C3D  O3D  C4D  C2D  positiv
 BNR  chir_11  C4D  N4D  C5D  C3D  positiv
 BNR  chir_12  C5D  O5D  C4D  C6D  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BNR  plan-1  C7'   0.020
 BNR  plan-1  C8'   0.020
 BNR  plan-1  C8D   0.020
 BNR  plan-1  C9A   0.020
 BNR  plan-1  C9B   0.020
 BNR  plan-1  C1A   0.020
 BNR  plan-1  C1C   0.020
 BNR  plan-1  H9A   0.020
 BNR  plan-1  H9B   0.020
 BNR  plan-1  H9A'  0.020
 BNR  plan-1  H9B'  0.020
 BNR  plan-1  C7D   0.020
 BNR  plan-2  C12   0.020
 BNR  plan-2  C13   0.020
 BNR  plan-2  O13   0.020
 BNR  plan-2  C14   0.020
 BNR  plan-3  C1    0.020
 BNR  plan-3  C2    0.020
 BNR  plan-3  C3    0.020
 BNR  plan-3  C4    0.020
 BNR  plan-3  O4    0.020
 BNR  plan-3  C5    0.020
 BNR  plan-3  C6    0.020
 BNR  plan-3  O6    0.020
 BNR  plan-3  C7    0.020
 BNR  plan-3  C8    0.020
 BNR  plan-3  O8    0.020
 BNR  plan-3  C9    0.020
 BNR  plan-3  C10   0.020
 BNR  plan-3  C15   0.020
 BNR  plan-3  C16   0.020
 BNR  plan-3  C17   0.020
 BNR  plan-3  O17   0.020
 BNR  plan-3  C18   0.020
 BNR  plan-3  C19   0.020
 BNR  plan-3  O19   0.020
 BNR  plan-3  C20   0.020
 BNR  plan-3  H1    0.020
 BNR  plan-3  H2    0.020
 BNR  plan-3  H3    0.020
 BNR  plan-4  CC'   0.020
 BNR  plan-4  CD'   0.020
 BNR  plan-4  OD'   0.020
 BNR  plan-4  CE'   0.020
 BNR  plan-5  C1B   0.020
 BNR  plan-5  C2B   0.020
 BNR  plan-5  C3B   0.020
 BNR  plan-5  C4B   0.020
 BNR  plan-5  O4'   0.020
 BNR  plan-5  C5B   0.020
 BNR  plan-5  C6B   0.020
 BNR  plan-5  O6'   0.020
 BNR  plan-5  C7B   0.020
 BNR  plan-5  C8B   0.020
 BNR  plan-5  O8'   0.020
 BNR  plan-5  C9'   0.020
 BNR  plan-5  CA'   0.020
 BNR  plan-5  CF'   0.020
 BNR  plan-5  CG'   0.020
 BNR  plan-5  CH'   0.020
 BNR  plan-5  OH'   0.020
 BNR  plan-5  CI'   0.020
 BNR  plan-5  CJ'   0.020
 BNR  plan-5  OJ'   0.020
 BNR  plan-5  CK'   0.020
 BNR  plan-5  H2'   0.020
 BNR  plan-5  H3B   0.020
 BNR  plan-5  H1B   0.020

