# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 01:39:06 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}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-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]([NH2+]Cc6ccc(C[NH2+][C@H]7C[C@@H](O[C@@H](C)[C@H]7O)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](O)[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
 BDA  BDA  '(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}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)'  ligand  150  84  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BDA
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
 BDA  C1    C  CR16  0  -0.298   9.6388  14.2537  11.2576
 BDA  C2    C  CR16  0  -0.220   9.7295  15.2311  12.2327
 BDA  C3    C  CR16  0  -0.380  10.9083  15.9211  12.4337
 BDA  C4    C  CR6   0   0.406  12.0365  15.6518  11.6516
 BDA  O4    O  O2    0  -0.430  13.1822  16.3030  11.8227
 BDA  C5    C  CR66  0  -0.129  11.9631  14.6563  10.6479
 BDA  C6    C  CR6   0   0.417  13.1138  14.3220   9.7886
 BDA  O6    O  O     0  -0.452  14.1879  14.9194   9.8822
 BDA  C7    C  CR66  0  -0.220  12.9712  13.2489   8.8029
 BDA  C8    C  CR6   0   0.352  14.0592  12.8980   8.0054
 BDA  O8    O  OH1   0  -0.615  15.2292  13.5193   8.0804
 BDA  C9    C  CR6   0  -0.004  13.9410  11.8463   7.0587
 BDA  C10   C  CH1   0  -0.017  15.1665  11.4930   6.2507
 BDA  O10   O  O2    0  -0.492  16.1127  10.9732   7.1664
 BDA  C11   C  CH2   0  -0.480  14.8571  10.5503   5.0944
 BDA  C12   C  CT    0   0.091  13.8874   9.4363   5.4840
 BDA  O12   O  OH1   0  -0.652  14.4630   8.7159   6.5440
 BDA  C13   C  C     0   0.389  13.6996   8.5537   4.2405
 BDA  O13   O  O     0  -0.383  12.8870   8.8462   3.3948
 BDA  C14   C  CH3   0  -0.772  14.5966   7.3551   4.1137
 BDA  C15   C  CH2   0  -0.496  12.5673  10.0699   5.9053
 BDA  C16   C  CR6   0  -0.025  12.7508  11.1747   6.9042
 BDA  C17   C  CR6   0   0.335  11.6323  11.5459   7.6922
 BDA  O17   O  OH1   0  -0.609  10.5014  10.8828   7.4831
 BDA  C18   C  CR66  0  -0.202  11.7476  12.5591   8.6390
 BDA  C19   C  CR6   0   0.388  10.6014  12.9077   9.4553
 BDA  O19   O  O     0  -0.453   9.5202  12.3336   9.3184
 BDA  C20   C  CR66  0  -0.017  10.7471  13.9687  10.4760
 BDA  C21   C  CH3   0  -0.445  13.2871  17.2804  12.8451
 BDA  C1'   C  CH1   0   0.274  17.4393  11.3445   6.9834
 BDA  C2'   C  CH2   0  -0.510  18.1465  11.1671   8.3186
 BDA  C3'   C  CH1   0  -0.140  18.2789   9.6870   8.6403
 BDA  N3'   N  NT2   1  -0.674  19.0478   9.5382   9.9133
 BDA  C4'   C  CH1   0   0.021  18.9603   8.9329   7.4969
 BDA  O4'   O  OH1   0  -0.658  20.3192   9.2778   7.4036
 BDA  C5'   C  CH1   0  -0.030  18.1587   9.2015   6.2211
 BDA  O5'   O  O2    0  -0.499  18.0755  10.6021   5.9749
 BDA  C6'   C  CH3   0  -0.680  18.7672   8.5536   4.9958
 BDA  C7'   C  CH2   0  -0.377  19.1299   8.1484  10.4804
 BDA  C8'   C  CR6   0   0.067  19.2296   8.2172  11.9758
 BDA  C9A   C  CR16  0  -0.261  20.3263   8.8140  12.5912
 BDA  C9B   C  CR16  0  -0.269  18.1908   7.7408  12.7665
 BDA  C1B   C  CR16  0  -0.303  12.9804  19.1423  16.0520
 BDA  C2B   C  CR16  0  -0.213  11.6802  19.1313  15.5764
 BDA  C3B   C  CR16  0  -0.383  10.8598  18.0417  15.7920
 BDA  C4B   C  CR6   0   0.405  11.3262  16.9216  16.4881
 BDA  O4B   O  O2    0  -0.428  10.5588  15.8605  16.7118
 BDA  C5B   C  CR66  0  -0.131  12.6539  16.9129  16.9774
 BDA  C6B   C  CR6   0   0.419  13.2038  15.7668  17.7227
 BDA  O6'   O  O     0  -0.451  12.5429  14.7466  17.9262
 BDA  C7B   C  CR66  0  -0.220  14.5704  15.8509  18.2387
 BDA  C8B   C  CR6   0   0.353  15.0911  14.7868  18.9709
 BDA  O8'   O  OH1   0  -0.617  14.4017  13.6817  19.2205
 BDA  C9'   C  CR6   0   0.011  16.4042  14.8612  19.4995
 BDA  CA'   C  CH1   0  -0.070  16.9083  13.6787  20.2898
 BDA  OA'   O  O2    0  -0.525  17.1553  12.6405  19.3384
 BDA  CB'   C  CH2   0  -0.502  18.1609  14.0112  21.0867
 BDA  CC'   C  CT    0   0.088  19.1890  14.7491  20.2233
 BDA  OC'   O  OH1   0  -0.686  19.5703  14.0098  19.0862
 BDA  CD'   C  C     0   0.403  20.4420  14.9454  21.0854
 BDA  OD'   O  O     0  -0.382  20.5805  15.9369  21.7620
 BDA  CE'   C  CH3   0  -0.768  21.4554  13.8364  21.0766
 BDA  CF'   C  CH2   0  -0.471  18.5877  16.0908  19.8143
 BDA  CG'   C  CR6   0  -0.034  17.1915  15.9674  19.2752
 BDA  CH'   C  CR6   0   0.340  16.6657  17.0556  18.5317
 BDA  OH'   O  OH1   0  -0.608  17.4547  18.1095  18.3625
 BDA  CI'   C  CR66  0  -0.202  15.3725  16.9937  18.0191
 BDA  CJ'   C  CR6   0   0.387  14.8475  18.1131  17.2585
 BDA  OJ'   O  O     0  -0.450  15.5304  19.1143  17.0409
 BDA  CK'   C  CR66  0  -0.016  13.4595  18.0437  16.7487
 BDA  CL'   C  CH3   0  -0.454   9.2066  15.8723  16.2875
 BDA  C1D   C  CH1   0   0.280  16.7013  11.3547  19.6604
 BDA  C2D   C  CH2   0  -0.519  16.6932  10.5376  18.3754
 BDA  C3D   C  CH1   0  -0.146  18.1081  10.1478  17.9701
 BDA  N3D   N  NT2   1  -0.678  18.0348   9.2458  16.7770
 BDA  C4D   C  CH1   0   0.022  18.8441   9.4681  19.1252
 BDA  O4D   O  OH1   0  -0.657  18.3257   8.1895  19.3804
 BDA  C5D   C  CH1   0  -0.029  18.8053  10.4220  20.3197
 BDA  O5D   O  O2    0  -0.491  17.4617  10.7461  20.6623
 BDA  C6D   C  CH3   0  -0.679  19.4658   9.8483  21.5541
 BDA  C8D   C  CR6   0   0.078  19.2971   8.5342  14.7553
 BDA  C1A   C  CR16  0  -0.275  20.3488   8.9880  13.9646
 BDA  C1C   C  CR16  0  -0.278  18.2328   7.8768  14.1461
 BDA  H1    H  HCR6  0   0.271   8.7135  13.7170  11.1094
 BDA  H2    H  HCR6  0   0.280   8.8696  15.4615  12.8473
 BDA  H3    H  HCR6  0   0.305  10.9420  16.6751  13.2076
 BDA  HO8   H  HOH1  0   0.483  15.1335  14.2169   8.7778
 BDA  H10   H  HCH1  0   0.258  15.5610  12.4166   5.8058
 BDA  H111  H  HCH2  0   0.283  15.7905  10.1502   4.6941
 BDA  H112  H  HCH2  0   0.272  14.3981  11.1346   4.2928
 BDA  H12   H  HOH1  0   0.452  13.8225   8.0773   6.8782
 BDA  H141  H  HCH3  0   0.270  14.3033   6.5889   4.8343
 BDA  H142  H  HCH3  0   0.269  15.6349   7.6069   4.3330
 BDA  H143  H  HCH3  0   0.260  14.5281   6.9343   3.1132
 BDA  H151  H  HCH2  0   0.279  11.9069   9.3005   6.3141
 BDA  H152  H  HCH2  0   0.282  12.0489  10.4683   5.0294
 BDA  H17   H  HOH1  0   0.485   9.8282  11.2409   8.1097
 BDA  H211  H  HCH3  0   0.235  13.1232  16.8510  13.8365
 BDA  H212  H  HCH3  0   0.238  12.5908  18.1078  12.6928
 BDA  H213  H  HCH3  0   0.268  14.3032  17.6616  12.7914
 BDA  H1B   H  HCH1  0   0.250  17.5127  12.3886   6.6593
 BDA  H2'1  H  HCH2  0   0.285  17.5881  11.6887   9.0980
 BDA  H2'2  H  HCH2  0   0.270  19.1308  11.6391   8.2594
 BDA  H3B   H  HCH1  0   0.321  17.2978   9.2473   8.8309
 BDA  HN'1  H  HNT2  0   0.473  18.6216  10.1517  10.6123
 BDA  HN'2  H  HNT2  0   0.466  19.9938   9.9036   9.7688
 BDA  H4'   H  HCH1  0   0.281  18.9201   7.8565   7.6899
 BDA  HO4'  H  HOH1  0   0.457  20.4116  10.1065   6.9189
 BDA  H5'   H  HCH1  0   0.250  17.1552   8.7865   6.3733
 BDA  H6'1  H  HCH3  0   0.233  19.7598   8.9450   4.7738
 BDA  H6'2  H  HCH3  0   0.248  18.1319   8.7193   4.1258
 BDA  H6'3  H  HCH3  0   0.237  18.8507   7.4773   5.1461
 BDA  H7'1  H  HCH2  0   0.321  19.9915   7.6631  10.0254
 BDA  H7'2  H  HCH2  0   0.317  18.2305   7.6192  10.1723
 BDA  H9A   H  HCR6  0   0.274  21.1600   9.1729  11.9989
 BDA  H9B   H  HCR6  0   0.273  17.3355   7.2641  12.3042
 BDA  H2'   H  HCR6  0   0.282  11.2954  19.9833  15.0322
 BDA  H3'   H  HCR6  0   0.307   9.8488  18.0705  15.4115
 BDA  HO8'  H  HOH1  0   0.485  13.5146  13.7970  18.7925
 BDA  H10'  H  HCH1  0   0.283  16.1337  13.3585  20.9951
 BDA  HL'1  H  HCH2  0   0.289  18.5688  13.0966  21.5216
 BDA  HL'2  H  HCH2  0   0.278  17.8738  14.6538  21.9230
 BDA  H12'  H  HOH1  0   0.462  18.8728  13.3858  18.8485
 BDA  HK'1  H  HCH3  0   0.272  22.0334  13.8734  20.1514
 BDA  HK'2  H  HCH3  0   0.266  20.9875  12.8526  21.1137
 BDA  HK'3  H  HCH3  0   0.258  22.1393  13.9449  21.9156
 BDA  HJ'1  H  HCH2  0   0.277  19.2344  16.5607  19.0707
 BDA  HJ'2  H  HCH2  0   0.278  18.5702  16.7669  20.6734
 BDA  H17'  H  HOH1  0   0.485  16.9579  18.7666  17.8193
 BDA  HI'1  H  HCH3  0   0.242   9.1192  15.9675  15.2036
 BDA  HI'2  H  HCH3  0   0.241   8.6394  16.6754  16.7630
 BDA  HI'3  H  HCH3  0   0.268   8.7893  14.9162  16.5908
 BDA  H1D   H  HCH1  0   0.261  15.6874  11.4129  20.0664
 BDA  H2B   H  HCH2  0   0.294  16.2006  11.1070  17.5855
 BDA  H2D   H  HCH2  0   0.276  16.0870   9.6433  18.5450
 BDA  H3D   H  HCH1  0   0.330  18.6772  11.0205  17.6430
 BDA  HNB   H  HNT2  0   0.474  17.5269   9.7443  16.0417
 BDA  HND   H  HNT2  0   0.469  17.4561   8.4365  17.0174
 BDA  H4D   H  HCH1  0   0.285  19.8967   9.3323  18.8608
 BDA  HO4A  H  HOH1  0   0.459  17.5170   8.2538  19.9018
 BDA  H5D   H  HCH1  0   0.239  19.3509  11.3255  20.0199
 BDA  H6B   H  HCH3  0   0.236  18.9497   8.9592  21.9153
 BDA  H6D   H  HCH3  0   0.250  19.4794  10.5871  22.3552
 BDA  H6E   H  HCH3  0   0.240  20.4982   9.5790  21.3326
 BDA  H9A'  H  HCR6  0   0.273  21.1914   9.4893  14.4241
 BDA  H9B'  H  HCR6  0   0.273  17.4118   7.4800  14.7312
 BDA  C7D   C  CH2   0  -0.360  19.3518   8.7748  16.2382
 BDA  H1'   H  HCR6  0   0.273  13.6143  20.0011  15.8866
 BDA  H7B   H  HCH2  0   0.323  19.6189   7.8738  16.7886
 BDA  H7D   H  HCH2  0   0.316  20.0906   9.5425  16.4611

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
 BDA  C1   C2    aromatic  1.384  0.020  1.384
 BDA  C1   C20   aromatic  1.386  0.020  1.386
 BDA  C1   H1    single    0.930  0.020  1.080
 BDA  C2   C3    aromatic  1.381  0.020  1.381
 BDA  C2   H2    single    0.930  0.020  1.080
 BDA  C3   C4    aromatic  1.399  0.020  1.399
 BDA  C3   H3    single    0.930  0.020  1.080
 BDA  C4   O4    single    1.329  0.020  1.329
 BDA  C4   C5    aromatic  1.416  0.020  1.416
 BDA  O4   C21   single    1.418  0.020  1.418
 BDA  C5   C6    single    1.475  0.020  1.475
 BDA  C5   C20   aromatic  1.407  0.020  1.407
 BDA  C6   O6    double    1.233  0.020  1.233
 BDA  C6   C7    single    1.464  0.020  1.464
 BDA  C7   C8    aromatic  1.394  0.020  1.394
 BDA  C7   C18   aromatic  1.414  0.020  1.414
 BDA  C8   O8    single    1.327  0.020  1.327
 BDA  C8   C9    aromatic  1.420  0.020  1.420
 BDA  O8   HO8   single    0.850  0.020  0.980
 BDA  C9   C10   single    1.510  0.020  1.510
 BDA  C9   C16   aromatic  1.375  0.020  1.375
 BDA  C10  O10   single    1.416  0.020  1.416
 BDA  C10  C11   single    1.524  0.020  1.524
 BDA  C10  H10   single    0.970  0.020  1.090
 BDA  O10  C1'   single    1.390  0.020  1.390
 BDA  C11  C12   single    1.527  0.020  1.527
 BDA  C11  H111  single    0.970  0.020  1.090
 BDA  C11  H112  single    0.970  0.020  1.090
 BDA  C12  O12   single    1.405  0.020  1.405
 BDA  C12  C13   single    1.536  0.020  1.536
 BDA  C12  C15   single    1.524  0.020  1.524
 BDA  O12  H12   single    0.850  0.020  0.980
 BDA  C13  O13   double    1.209  0.020  1.209
 BDA  C13  C14   single    1.502  0.020  1.502
 BDA  C14  H141  single    0.970  0.020  1.090
 BDA  C14  H142  single    0.970  0.020  1.090
 BDA  C14  H143  single    0.970  0.020  1.090
 BDA  C15  C16   single    1.501  0.020  1.501
 BDA  C15  H151  single    0.970  0.020  1.090
 BDA  C15  H152  single    0.970  0.020  1.090
 BDA  C16  C17   aromatic  1.418  0.020  1.418
 BDA  C17  O17   single    1.328  0.020  1.328
 BDA  C17  C18   aromatic  1.392  0.020  1.392
 BDA  O17  H17   single    0.850  0.020  0.980
 BDA  C18  C19   single    1.450  0.020  1.450
 BDA  C19  O19   double    1.232  0.020  1.232
 BDA  C19  C20   single    1.479  0.020  1.479
 BDA  C21  H211  single    0.970  0.020  1.090
 BDA  C21  H212  single    0.970  0.020  1.090
 BDA  C21  H213  single    0.970  0.020  1.090
 BDA  C1'  C2'   single    1.521  0.020  1.521
 BDA  C1'  O5'   single    1.405  0.020  1.405
 BDA  C1'  H1B   single    0.970  0.020  1.090
 BDA  C2'  C3'   single    1.521  0.020  1.521
 BDA  C2'  H2'1  single    0.970  0.020  1.090
 BDA  C2'  H2'2  single    0.970  0.020  1.090
 BDA  C3'  N3'   single    1.495  0.020  1.495
 BDA  C3'  C4'   single    1.530  0.020  1.530
 BDA  C3'  H3B   single    0.970  0.020  1.090
 BDA  N3'  C7'   single    1.503  0.020  1.503
 BDA  N3'  HN'1  single    0.890  0.020  1.040
 BDA  N3'  HN'2  single    0.890  0.020  1.040
 BDA  C4'  O4'   single    1.405  0.020  1.405
 BDA  C4'  C5'   single    1.530  0.020  1.530
 BDA  C4'  H4'   single    0.970  0.020  1.090
 BDA  O4'  HO4'  single    0.850  0.020  0.980
 BDA  C5'  O5'   single    1.425  0.020  1.425
 BDA  C5'  C6'   single    1.514  0.020  1.514
 BDA  C5'  H5'   single    0.970  0.020  1.090
 BDA  C6'  H6'1  single    0.970  0.020  1.090
 BDA  C6'  H6'2  single    0.970  0.020  1.090
 BDA  C6'  H6'3  single    0.970  0.020  1.090
 BDA  C7'  C8'   single    1.500  0.020  1.500
 BDA  C7'  H7'1  single    0.970  0.020  1.090
 BDA  C7'  H7'2  single    0.970  0.020  1.090
 BDA  C8'  C9A   aromatic  1.392  0.020  1.392
 BDA  C8'  C9B   aromatic  1.390  0.020  1.390
 BDA  C9A  C1A   aromatic  1.385  0.020  1.385
 BDA  C9A  H9A   single    0.930  0.020  1.080
 BDA  C9B  C1C   aromatic  1.387  0.020  1.387
 BDA  C9B  H9B   single    0.930  0.020  1.080
 BDA  C1B  C2B   aromatic  1.384  0.020  1.384
 BDA  C1B  CK'   aromatic  1.386  0.020  1.386
 BDA  C1B  H1'   single    0.930  0.020  1.080
 BDA  C2B  C3B   aromatic  1.381  0.020  1.381
 BDA  C2B  H2'   single    0.930  0.020  1.080
 BDA  C3B  C4B   aromatic  1.399  0.020  1.399
 BDA  C3B  H3'   single    0.930  0.020  1.080
 BDA  C4B  O4B   single    1.328  0.020  1.328
 BDA  C4B  C5B   aromatic  1.415  0.020  1.415
 BDA  O4B  CL'   single    1.417  0.020  1.417
 BDA  C5B  C6B   single    1.474  0.020  1.474
 BDA  C5B  CK'   aromatic  1.407  0.020  1.407
 BDA  C6B  O6'   double    1.232  0.020  1.232
 BDA  C6B  C7B   single    1.463  0.020  1.463
 BDA  C7B  C8B   aromatic  1.393  0.020  1.393
 BDA  C7B  CI'   aromatic  1.413  0.020  1.413
 BDA  C8B  O8'   single    1.326  0.020  1.326
 BDA  C8B  C9'   aromatic  1.417  0.020  1.417
 BDA  O8'  HO8'  single    0.850  0.020  0.980
 BDA  C9'  CA'   single    1.509  0.020  1.509
 BDA  C9'  CG'   aromatic  1.376  0.020  1.376
 BDA  CA'  OA'   single    1.430  0.020  1.430
 BDA  CA'  CB'   single    1.521  0.020  1.521
 BDA  CA'  H10'  single    0.970  0.020  1.090
 BDA  OA'  C1D   single    1.401  0.020  1.401
 BDA  CB'  CC'   single    1.532  0.020  1.532
 BDA  CB'  HL'1  single    0.970  0.020  1.090
 BDA  CB'  HL'2  single    0.970  0.020  1.090
 BDA  CC'  OC'   single    1.409  0.020  1.409
 BDA  CC'  CD'   single    1.534  0.020  1.534
 BDA  CC'  CF'   single    1.526  0.020  1.526
 BDA  OC'  H12'  single    0.850  0.020  0.980
 BDA  CD'  OD'   double    1.208  0.020  1.208
 BDA  CD'  CE'   single    1.502  0.020  1.502
 BDA  CE'  HK'1  single    0.970  0.020  1.090
 BDA  CE'  HK'2  single    0.970  0.020  1.090
 BDA  CE'  HK'3  single    0.970  0.020  1.090
 BDA  CF'  CG'   single    1.502  0.020  1.502
 BDA  CF'  HJ'1  single    0.970  0.020  1.090
 BDA  CF'  HJ'2  single    0.970  0.020  1.090
 BDA  CG'  CH'   aromatic  1.419  0.020  1.419
 BDA  CH'  OH'   single    1.327  0.020  1.327
 BDA  CH'  CI'   aromatic  1.392  0.020  1.392
 BDA  OH'  H17'  single    0.850  0.020  0.980
 BDA  CI'  CJ'   single    1.452  0.020  1.452
 BDA  CJ'  OJ'   double    1.231  0.020  1.231
 BDA  CJ'  CK'   single    1.480  0.020  1.480
 BDA  CL'  HI'1  single    0.970  0.020  1.090
 BDA  CL'  HI'2  single    0.970  0.020  1.090
 BDA  CL'  HI'3  single    0.970  0.020  1.090
 BDA  C1D  C2D   single    1.523  0.020  1.523
 BDA  C1D  O5D   single    1.397  0.020  1.397
 BDA  C1D  H1D   single    0.970  0.020  1.090
 BDA  C2D  C3D   single    1.523  0.020  1.523
 BDA  C2D  H2B   single    0.970  0.020  1.090
 BDA  C2D  H2D   single    0.970  0.020  1.090
 BDA  C3D  N3D   single    1.497  0.020  1.497
 BDA  C3D  C4D   single    1.529  0.020  1.529
 BDA  C3D  H3D   single    0.970  0.020  1.090
 BDA  N3D  C7D   single    1.499  0.020  1.499
 BDA  N3D  HNB   single    0.890  0.020  1.040
 BDA  N3D  HND   single    0.890  0.020  1.040
 BDA  C4D  O4D   single    1.403  0.020  1.403
 BDA  C4D  C5D   single    1.529  0.020  1.529
 BDA  C4D  H4D   single    0.970  0.020  1.090
 BDA  O4D  HO4A  single    0.850  0.020  0.980
 BDA  C5D  O5D   single    1.424  0.020  1.424
 BDA  C5D  C6D   single    1.513  0.020  1.513
 BDA  C5D  H5D   single    0.970  0.020  1.090
 BDA  C6D  H6B   single    0.970  0.020  1.090
 BDA  C6D  H6D   single    0.970  0.020  1.090
 BDA  C6D  H6E   single    0.970  0.020  1.090
 BDA  C7D  C8D   single    1.503  0.020  1.503
 BDA  C7D  H7B   single    0.970  0.020  1.090
 BDA  C7D  H7D   single    0.970  0.020  1.090
 BDA  C8D  C1A   aromatic  1.392  0.020  1.392
 BDA  C8D  C1C   aromatic  1.391  0.020  1.391
 BDA  C1A  H9A'  single    0.930  0.020  1.080
 BDA  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
 BDA  H1    C1   C20   120.38  3.000
 BDA  H1    C1   C2    120.26  3.000
 BDA  C20   C1   C2    119.36  3.000
 BDA  H2    C2   C3    119.32  3.000
 BDA  H2    C2   C1    119.91  3.000
 BDA  C3    C2   C1    120.77  3.000
 BDA  H3    C3   C4    120.62  3.000
 BDA  H3    C3   C2    118.65  3.000
 BDA  C4    C3   C2    120.73  3.000
 BDA  C5    C4   O4    118.73  3.000
 BDA  C5    C4   C3    119.34  3.000
 BDA  O4    C4   C3    121.94  3.000
 BDA  C21   O4   C4    119.62  3.000
 BDA  C20   C5   C6    119.49  3.000
 BDA  C20   C5   C4    118.36  3.000
 BDA  C6    C5   C4    122.15  3.000
 BDA  C7    C6   O6    119.42  3.000
 BDA  C7    C6   C5    118.85  3.000
 BDA  O6    C6   C5    121.73  3.000
 BDA  C18   C7   C8    119.10  3.000
 BDA  C18   C7   C6    121.32  3.000
 BDA  C8    C7   C6    119.58  3.000
 BDA  C9    C8   O8    117.25  3.000
 BDA  C9    C8   C7    120.20  3.000
 BDA  O8    C8   C7    122.55  3.000
 BDA  HO8   O8   C8    106.51  3.000
 BDA  C16   C9   C10   121.87  3.000
 BDA  C16   C9   C8    120.57  3.000
 BDA  C10   C9   C8    117.56  3.000
 BDA  H10   C10  C11   106.60  3.000
 BDA  H10   C10  O10   109.31  3.000
 BDA  C11   C10  O10   113.55  3.000
 BDA  H10   C10  C9    108.15  3.000
 BDA  C11   C10  C9    112.71  3.000
 BDA  O10   C10  C9    106.39  3.000
 BDA  C1'   O10  C10   117.05  3.000
 BDA  H112  C11  H111  106.63  3.000
 BDA  H112  C11  C12   108.08  3.000
 BDA  H111  C11  C12   111.65  3.000
 BDA  H112  C11  C10   108.13  3.000
 BDA  H111  C11  C10   109.36  3.000
 BDA  C12   C11  C10   112.74  3.000
 BDA  C15   C12  C13   110.90  3.000
 BDA  C15   C12  O12   111.07  3.000
 BDA  C13   C12  O12   111.48  3.000
 BDA  C15   C12  C11   108.50  3.000
 BDA  C13   C12  C11   106.87  3.000
 BDA  O12   C12  C11   107.84  3.000
 BDA  H12   O12  C12   109.21  3.000
 BDA  C14   C13  O13   122.37  3.000
 BDA  C14   C13  C12   116.97  3.000
 BDA  O13   C13  C12   120.63  3.000
 BDA  H143  C14  H142  109.53  3.000
 BDA  H143  C14  H141  108.59  3.000
 BDA  H142  C14  H141  106.56  3.000
 BDA  H143  C14  C13   110.40  3.000
 BDA  H142  C14  C13   111.54  3.000
 BDA  H141  C14  C13   110.10  3.000
 BDA  H152  C15  H151  105.64  3.000
 BDA  H152  C15  C16   108.85  3.000
 BDA  H151  C15  C16   110.06  3.000
 BDA  H152  C15  C12   109.94  3.000
 BDA  H151  C15  C12   109.52  3.000
 BDA  C16   C15  C12   112.60  3.000
 BDA  C17   C16  C15   117.79  3.000
 BDA  C17   C16  C9    119.50  3.000
 BDA  C15   C16  C9    122.69  3.000
 BDA  C18   C17  O17   122.78  3.000
 BDA  C18   C17  C16   120.23  3.000
 BDA  O17   C17  C16   116.99  3.000
 BDA  H17   O17  C17   107.45  3.000
 BDA  C19   C18  C17   119.52  3.000
 BDA  C19   C18  C7    120.11  3.000
 BDA  C17   C18  C7    120.38  3.000
 BDA  C20   C19  O19   119.82  3.000
 BDA  C20   C19  C18   118.88  3.000
 BDA  O19   C19  C18   121.29  3.000
 BDA  C19   C20  C5    121.31  3.000
 BDA  C19   C20  C1    117.25  3.000
 BDA  C5    C20  C1    121.44  3.000
 BDA  H213  C21  H212  108.88  3.000
 BDA  H213  C21  H211  108.83  3.000
 BDA  H212  C21  H211  109.19  3.000
 BDA  H213  C21  O4    105.98  3.000
 BDA  H212  C21  O4    111.99  3.000
 BDA  H211  C21  O4    111.85  3.000
 BDA  H1B   C1'  O5'   105.12  3.000
 BDA  H1B   C1'  C2'   109.85  3.000
 BDA  O5'   C1'  C2'   110.98  3.000
 BDA  H1B   C1'  O10   110.94  3.000
 BDA  O5'   C1'  O10   112.69  3.000
 BDA  C2'   C1'  O10   107.28  3.000
 BDA  H2'2  C2'  H2'1  107.04  3.000
 BDA  H2'2  C2'  C3'   110.69  3.000
 BDA  H2'1  C2'  C3'   111.02  3.000
 BDA  H2'2  C2'  C1'   108.71  3.000
 BDA  H2'1  C2'  C1'   109.46  3.000
 BDA  C3'   C2'  C1'   109.86  3.000
 BDA  H3B   C3'  C4'   109.40  3.000
 BDA  H3B   C3'  N3'   105.88  3.000
 BDA  C4'   C3'  N3'   111.00  3.000
 BDA  H3B   C3'  C2'   110.53  3.000
 BDA  C4'   C3'  C2'   111.13  3.000
 BDA  N3'   C3'  C2'   108.78  3.000
 BDA  HN'2  N3'  HN'1  105.50  3.000
 BDA  HN'2  N3'  C7'   109.42  3.000
 BDA  HN'1  N3'  C7'   108.63  3.000
 BDA  HN'2  N3'  C3'   108.63  3.000
 BDA  HN'1  N3'  C3'   107.94  3.000
 BDA  C7'   N3'  C3'   116.19  3.000
 BDA  H4'   C4'  C5'   107.48  3.000
 BDA  H4'   C4'  O4'   106.78  3.000
 BDA  C5'   C4'  O4'   114.09  3.000
 BDA  H4'   C4'  C3'   109.67  3.000
 BDA  C5'   C4'  C3'   107.65  3.000
 BDA  O4'   C4'  C3'   111.07  3.000
 BDA  HO4'  O4'  C4'   109.69  3.000
 BDA  H5'   C5'  C6'   108.56  3.000
 BDA  H5'   C5'  O5'   110.03  3.000
 BDA  C6'   C5'  O5'   107.72  3.000
 BDA  H5'   C5'  C4'   107.29  3.000
 BDA  C6'   C5'  C4'   112.90  3.000
 BDA  O5'   C5'  C4'   110.32  3.000
 BDA  C5'   O5'  C1'   114.96  3.000
 BDA  H6'3  C6'  H6'2  107.75  3.000
 BDA  H6'3  C6'  H6'1  108.23  3.000
 BDA  H6'2  C6'  H6'1  108.28  3.000
 BDA  H6'3  C6'  C5'   109.99  3.000
 BDA  H6'2  C6'  C5'   110.29  3.000
 BDA  H6'1  C6'  C5'   112.17  3.000
 BDA  H7'2  C7'  H7'1  108.61  3.000
 BDA  H7'2  C7'  C8'   111.06  3.000
 BDA  H7'1  C7'  C8'   112.61  3.000
 BDA  H7'2  C7'  N3'   107.32  3.000
 BDA  H7'1  C7'  N3'   107.32  3.000
 BDA  C8'   C7'  N3'   109.71  3.000
 BDA  C9B   C8'  C9A   118.97  3.000
 BDA  C9B   C8'  C7'   120.11  3.000
 BDA  C9A   C8'  C7'   120.84  3.000
 BDA  H9A   C9A  C1A   119.21  3.000
 BDA  H9A   C9A  C8'   120.43  3.000
 BDA  C1A   C9A  C8'   120.35  3.000
 BDA  H9B   C9B  C1C   119.46  3.000
 BDA  H9B   C9B  C8'   119.90  3.000
 BDA  C1C   C9B  C8'   120.64  3.000
 BDA  H1'   C1B  CK'   120.28  3.000
 BDA  H1'   C1B  C2B   120.32  3.000
 BDA  CK'   C1B  C2B   119.40  3.000
 BDA  H2'   C2B  C3B   119.25  3.000
 BDA  H2'   C2B  C1B   120.04  3.000
 BDA  C3B   C2B  C1B   120.70  3.000
 BDA  H3'   C3B  C4B   120.56  3.000
 BDA  H3'   C3B  C2B   118.67  3.000
 BDA  C4B   C3B  C2B   120.76  3.000
 BDA  C5B   C4B  O4B   118.61  3.000
 BDA  C5B   C4B  C3B   119.33  3.000
 BDA  O4B   C4B  C3B   122.06  3.000
 BDA  CL'   O4B  C4B   119.61  3.000
 BDA  CK'   C5B  C6B   119.57  3.000
 BDA  CK'   C5B  C4B   118.43  3.000
 BDA  C6B   C5B  C4B   122.00  3.000
 BDA  C7B   C6B  O6'   119.35  3.000
 BDA  C7B   C6B  C5B   118.83  3.000
 BDA  O6'   C6B  C5B   121.82  3.000
 BDA  CI'   C7B  C8B   119.16  3.000
 BDA  CI'   C7B  C6B   121.45  3.000
 BDA  C8B   C7B  C6B   119.39  3.000
 BDA  C9'   C8B  O8'   117.07  3.000
 BDA  C9'   C8B  C7B   120.15  3.000
 BDA  O8'   C8B  C7B   122.77  3.000
 BDA  HO8'  O8'  C8B   106.67  3.000
 BDA  CG'   C9'  CA'   121.61  3.000
 BDA  CG'   C9'  C8B   120.76  3.000
 BDA  CA'   C9'  C8B   117.63  3.000
 BDA  H10'  CA'  CB'   107.99  3.000
 BDA  H10'  CA'  OA'   109.77  3.000
 BDA  CB'   CA'  OA'   111.41  3.000
 BDA  H10'  CA'  C9'   109.27  3.000
 BDA  CB'   CA'  C9'   112.22  3.000
 BDA  OA'   CA'  C9'   106.16  3.000
 BDA  C1D   OA'  CA'   117.23  3.000
 BDA  HL'2  CB'  HL'1  106.61  3.000
 BDA  HL'2  CB'  CC'   108.92  3.000
 BDA  HL'1  CB'  CC'   112.16  3.000
 BDA  HL'2  CB'  CA'   108.24  3.000
 BDA  HL'1  CB'  CA'   109.46  3.000
 BDA  CC'   CB'  CA'   111.26  3.000
 BDA  CF'   CC'  CD'   111.10  3.000
 BDA  CF'   CC'  OC'   110.59  3.000
 BDA  CD'   CC'  OC'   107.44  3.000
 BDA  CF'   CC'  CB'   108.07  3.000
 BDA  CD'   CC'  CB'   107.05  3.000
 BDA  OC'   CC'  CB'   112.57  3.000
 BDA  H12'  OC'  CC'   110.02  3.000
 BDA  CE'   CD'  OD'   122.12  3.000
 BDA  CE'   CD'  CC'   116.96  3.000
 BDA  OD'   CD'  CC'   120.90  3.000
 BDA  HK'3  CE'  HK'2  109.49  3.000
 BDA  HK'3  CE'  HK'1  108.51  3.000
 BDA  HK'2  CE'  HK'1  106.66  3.000
 BDA  HK'3  CE'  CD'   110.24  3.000
 BDA  HK'2  CE'  CD'   112.12  3.000
 BDA  HK'1  CE'  CD'   109.70  3.000
 BDA  HJ'2  CF'  HJ'1  106.18  3.000
 BDA  HJ'2  CF'  CG'   108.54  3.000
 BDA  HJ'1  CF'  CG'   109.98  3.000
 BDA  HJ'2  CF'  CC'   109.83  3.000
 BDA  HJ'1  CF'  CC'   109.12  3.000
 BDA  CG'   CF'  CC'   112.97  3.000
 BDA  CH'   CG'  CF'   118.00  3.000
 BDA  CH'   CG'  C9'   119.33  3.000
 BDA  CF'   CG'  C9'   122.65  3.000
 BDA  CI'   CH'  OH'   122.71  3.000
 BDA  CI'   CH'  CG'   120.19  3.000
 BDA  OH'   CH'  CG'   117.10  3.000
 BDA  H17'  OH'  CH'   107.44  3.000
 BDA  CJ'   CI'  CH'   119.64  3.000
 BDA  CJ'   CI'  C7B   119.98  3.000
 BDA  CH'   CI'  C7B   120.39  3.000
 BDA  CK'   CJ'  OJ'   119.82  3.000
 BDA  CK'   CJ'  CI'   118.91  3.000
 BDA  OJ'   CJ'  CI'   121.27  3.000
 BDA  CJ'   CK'  C5B   121.23  3.000
 BDA  CJ'   CK'  C1B   117.38  3.000
 BDA  C5B   CK'  C1B   121.38  3.000
 BDA  HI'3  CL'  HI'2  109.03  3.000
 BDA  HI'3  CL'  HI'1  108.85  3.000
 BDA  HI'2  CL'  HI'1  109.06  3.000
 BDA  HI'3  CL'  O4B   106.00  3.000
 BDA  HI'2  CL'  O4B   111.80  3.000
 BDA  HI'1  CL'  O4B   111.99  3.000
 BDA  H1D   C1D  O5D   105.15  3.000
 BDA  H1D   C1D  C2D   109.68  3.000
 BDA  O5D   C1D  C2D   111.98  3.000
 BDA  H1D   C1D  OA'   109.69  3.000
 BDA  O5D   C1D  OA'   112.84  3.000
 BDA  C2D   C1D  OA'   107.47  3.000
 BDA  H2D   C2D  H2B   106.78  3.000
 BDA  H2D   C2D  C3D   110.30  3.000
 BDA  H2B   C2D  C3D   111.13  3.000
 BDA  H2D   C2D  C1D   108.11  3.000
 BDA  H2B   C2D  C1D   109.47  3.000
 BDA  C3D   C2D  C1D   110.92  3.000
 BDA  H3D   C3D  C4D   109.31  3.000
 BDA  H3D   C3D  N3D   105.56  3.000
 BDA  C4D   C3D  N3D   110.96  3.000
 BDA  H3D   C3D  C2D   111.06  3.000
 BDA  C4D   C3D  C2D   111.10  3.000
 BDA  N3D   C3D  C2D   108.71  3.000
 BDA  HND   N3D  HNB   105.86  3.000
 BDA  HND   N3D  C7D   109.44  3.000
 BDA  HNB   N3D  C7D   109.32  3.000
 BDA  HND   N3D  C3D   108.47  3.000
 BDA  HNB   N3D  C3D   107.66  3.000
 BDA  C7D   N3D  C3D   115.63  3.000
 BDA  H4D   C4D  C5D   106.90  3.000
 BDA  H4D   C4D  O4D   106.63  3.000
 BDA  C5D   C4D  O4D   114.64  3.000
 BDA  H4D   C4D  C3D   109.63  3.000
 BDA  C5D   C4D  C3D   107.50  3.000
 BDA  O4D   C4D  C3D   111.39  3.000
 BDA  HO4A  O4D  C4D   110.33  3.000
 BDA  H5D   C5D  C6D   108.55  3.000
 BDA  H5D   C5D  O5D   110.33  3.000
 BDA  C6D   C5D  O5D   107.57  3.000
 BDA  H5D   C5D  C4D   106.72  3.000
 BDA  C6D   C5D  C4D   112.94  3.000
 BDA  O5D   C5D  C4D   110.72  3.000
 BDA  C5D   O5D  C1D   116.11  3.000
 BDA  H6E   C6D  H6D   107.76  3.000
 BDA  H6E   C6D  H6B   108.33  3.000
 BDA  H6D   C6D  H6B   108.38  3.000
 BDA  H6E   C6D  C5D   109.97  3.000
 BDA  H6D   C6D  C5D   110.37  3.000
 BDA  H6B   C6D  C5D   111.91  3.000
 BDA  C1C   C8D  C1A   118.90  3.000
 BDA  C1C   C8D  C7D   122.37  3.000
 BDA  C1A   C8D  C7D   118.73  3.000
 BDA  H9A'  C1A  C8D   119.87  3.000
 BDA  H9A'  C1A  C9A   119.45  3.000
 BDA  C8D   C1A  C9A   120.68  3.000
 BDA  H9B'  C1C  C8D   121.08  3.000
 BDA  H9B'  C1C  C9B   118.58  3.000
 BDA  C8D   C1C  C9B   120.33  3.000
 BDA  H7D   C7D  H7B   108.26  3.000
 BDA  H7D   C7D  C8D   109.85  3.000
 BDA  H7B   C7D  C8D   112.02  3.000
 BDA  H7D   C7D  N3D   107.53  3.000
 BDA  H7B   C7D  N3D   107.09  3.000
 BDA  C8D   C7D  N3D   111.90  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
 BDA  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 BDA  CONST_02  C4    C5   C20  C1      0.00   0.0  0
 BDA  CONST_03  C5    C20  C1   C2      0.00   0.0  0
 BDA  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 BDA  CONST_05  C20   C1   C2   C3      0.00   0.0  0
 BDA  CONST_06  C20   C5   C4   C3      0.00   0.0  0
 BDA  CONST_07  C16   C9   C8   C7      0.00   0.0  0
 BDA  CONST_08  C16   C17  C18  C7      0.00   0.0  0
 BDA  CONST_09  C17   C18  C7   C8      0.00   0.0  0
 BDA  CONST_10  C17   C16  C9   C8      0.00   0.0  0
 BDA  CONST_11  C18   C7   C8   C9      0.00   0.0  0
 BDA  CONST_12  C18   C17  C16  C9      0.00   0.0  0
 BDA  CONST_13  C8D   C1A  C9A  C8'     0.00   0.0  0
 BDA  CONST_14  C8D   C1C  C9B  C8'     0.00   0.0  0
 BDA  CONST_15  C1C   C9B  C8'  C9A     0.00   0.0  0
 BDA  CONST_16  C1C   C8D  C1A  C9A     0.00   0.0  0
 BDA  CONST_17  C1A   C9A  C8'  C9B     0.00   0.0  0
 BDA  CONST_18  C1A   C8D  C1C  C9B     0.00   0.0  0
 BDA  CONST_19  C4B   C3B  C2B  C1B     0.00   0.0  0
 BDA  CONST_20  C4B   C5B  CK'  C1B     0.00   0.0  0
 BDA  CONST_21  C5B   CK'  C1B  C2B     0.00   0.0  0
 BDA  CONST_22  C5B   C4B  C3B  C2B     0.00   0.0  0
 BDA  CONST_23  CK'   C1B  C2B  C3B     0.00   0.0  0
 BDA  CONST_24  CK'   C5B  C4B  C3B     0.00   0.0  0
 BDA  CONST_25  CG'   C9'  C8B  C7B     0.00   0.0  0
 BDA  CONST_26  CG'   CH'  CI'  C7B     0.00   0.0  0
 BDA  CONST_27  CH'   CI'  C7B  C8B     0.00   0.0  0
 BDA  CONST_28  CH'   CG'  C9'  C8B     0.00   0.0  0
 BDA  CONST_29  CI'   C7B  C8B  C9'     0.00   0.0  0
 BDA  CONST_30  CI'   CH'  CG'  C9'     0.00   0.0  0
 BDA  CONST_31  O4    C4   C3   C2    180.00   0.0  0
 BDA  CONST_32  C6    C5   C4   O4      0.00   0.0  0
 BDA  CONST_33  C20   C5   C4   O4    180.00   0.0  0
 BDA  CONST_34  O8    C8   C7   C6      0.00   0.0  0
 BDA  CONST_35  O17   C17  C18  C7    180.00   0.0  0
 BDA  CONST_36  C18   C7   C8   O8    180.00   0.0  0
 BDA  CONST_37  C10   C9   C8   O8      0.00   0.0  0
 BDA  CONST_38  C16   C9   C8   O8    180.00   0.0  0
 BDA  CONST_39  O17   C17  C16  C9    180.00   0.0  0
 BDA  CONST_40  O17   C17  C16  C15     0.00   0.0  0
 BDA  CONST_41  C19   C18  C17  O17     0.00   0.0  0
 BDA  CONST_42  C1A   C9A  C8'  C7'   180.00   0.0  0
 BDA  CONST_43  C1C   C9B  C8'  C7'   180.00   0.0  0
 BDA  CONST_44  C7D   C8D  C1A  C9A   180.00   0.0  0
 BDA  CONST_45  C7D   C8D  C1C  C9B   180.00   0.0  0
 BDA  CONST_46  O4B   C4B  C3B  C2B   180.00   0.0  0
 BDA  CONST_47  C6B   C5B  C4B  O4B     0.00   0.0  0
 BDA  CONST_48  CK'   C5B  C4B  O4B   180.00   0.0  0
 BDA  CONST_49  O8'   C8B  C7B  C6B     0.00   0.0  0
 BDA  CONST_50  OH'   CH'  CI'  C7B   180.00   0.0  0
 BDA  CONST_51  CI'   C7B  C8B  O8'   180.00   0.0  0
 BDA  CONST_52  CA'   C9'  C8B  O8'     0.00   0.0  0
 BDA  CONST_53  CG'   C9'  C8B  O8'   180.00   0.0  0
 BDA  CONST_54  OH'   CH'  CG'  C9'   180.00   0.0  0
 BDA  CONST_55  OH'   CH'  CG'  CF'     0.00   0.0  0
 BDA  CONST_56  CJ'   CI'  CH'  OH'     0.00   0.0  0
 BDA  CONST_57  H3    C3   C2   C1    180.00   0.0  0
 BDA  CONST_58  H1    C1   C2   C3    180.00   0.0  0
 BDA  CONST_59  H2    C2   C3   C4    180.00   0.0  0
 BDA  CONST_60  H9A'  C1A  C9A  C8'   180.00   0.0  0
 BDA  CONST_61  H9B'  C1C  C9B  C8'   180.00   0.0  0
 BDA  CONST_62  H9B   C9B  C8'  C9A   180.00   0.0  0
 BDA  CONST_63  H9A   C9A  C8'  C9B   180.00   0.0  0
 BDA  CONST_64  H3'   C3B  C2B  C1B   180.00   0.0  0
 BDA  CONST_65  H1'   C1B  C2B  C3B   180.00   0.0  0
 BDA  CONST_66  H2'   C2B  C3B  C4B   180.00   0.0  0
 BDA  Var_01    C12   C15  C16  C9     21.45  30.0  1
 BDA  Var_02    CC'   CF'  CG'  C9'    18.42  30.0  1
 BDA  Var_03    C8'   C7'  N3'  C3'  -149.75  30.0  3
 BDA  Var_04    C9A   C8'  C7'  N3'   -63.59  30.0  2
 BDA  Var_05    C8D   C7D  N3D  C3D  -149.77  30.0  3
 BDA  Var_06    C1A   C8D  C7D  N3D   136.12  30.0  2
 BDA  Var_07    H211  C21  O4   C4     61.19  30.0  3
 BDA  Var_08    H141  C14  C13  C12    72.33  30.0  3
 BDA  Var_09    HI'1  CL'  O4B  C4B    62.24  30.0  3
 BDA  Var_10    HK'1  CE'  CD'  CC'    76.75  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
 BDA  chir_01  C10  C9   O10  C11  negativ
 BDA  chir_02  C12  C11  C13  C15  positiv
 BDA  chir_03  C1'  O10  O5'  C2'  positiv
 BDA  chir_04  C3'  N3'  C2'  C4'  negativ
 BDA  chir_05  C4'  O4'  C3'  C5'  negativ
 BDA  chir_06  C5'  O5'  C4'  C6'  positiv
 BDA  chir_07  CA'  C9'  OA'  CB'  negativ
 BDA  chir_08  CC'  CB'  CD'  CF'  positiv
 BDA  chir_09  C1D  OA'  O5D  C2D  positiv
 BDA  chir_10  C3D  N3D  C2D  C4D  negativ
 BDA  chir_11  C4D  O4D  C5D  C3D  positiv
 BDA  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
 BDA  plan-1  C7'   0.020
 BDA  plan-1  C8'   0.020
 BDA  plan-1  C9A   0.020
 BDA  plan-1  C9B   0.020
 BDA  plan-1  C8D   0.020
 BDA  plan-1  C1A   0.020
 BDA  plan-1  C1C   0.020
 BDA  plan-1  H9A   0.020
 BDA  plan-1  H9B   0.020
 BDA  plan-1  H9A'  0.020
 BDA  plan-1  H9B'  0.020
 BDA  plan-1  C7D   0.020
 BDA  plan-2  C12   0.020
 BDA  plan-2  C13   0.020
 BDA  plan-2  O13   0.020
 BDA  plan-2  C14   0.020
 BDA  plan-3  C1    0.020
 BDA  plan-3  C2    0.020
 BDA  plan-3  C3    0.020
 BDA  plan-3  C4    0.020
 BDA  plan-3  O4    0.020
 BDA  plan-3  C5    0.020
 BDA  plan-3  C6    0.020
 BDA  plan-3  O6    0.020
 BDA  plan-3  C7    0.020
 BDA  plan-3  C8    0.020
 BDA  plan-3  O8    0.020
 BDA  plan-3  C9    0.020
 BDA  plan-3  C10   0.020
 BDA  plan-3  C15   0.020
 BDA  plan-3  C16   0.020
 BDA  plan-3  C17   0.020
 BDA  plan-3  O17   0.020
 BDA  plan-3  C18   0.020
 BDA  plan-3  C19   0.020
 BDA  plan-3  O19   0.020
 BDA  plan-3  C20   0.020
 BDA  plan-3  H1    0.020
 BDA  plan-3  H2    0.020
 BDA  plan-3  H3    0.020
 BDA  plan-4  CC'   0.020
 BDA  plan-4  CD'   0.020
 BDA  plan-4  OD'   0.020
 BDA  plan-4  CE'   0.020
 BDA  plan-5  C1B   0.020
 BDA  plan-5  C2B   0.020
 BDA  plan-5  C3B   0.020
 BDA  plan-5  C4B   0.020
 BDA  plan-5  O4B   0.020
 BDA  plan-5  C5B   0.020
 BDA  plan-5  C6B   0.020
 BDA  plan-5  O6'   0.020
 BDA  plan-5  C7B   0.020
 BDA  plan-5  C8B   0.020
 BDA  plan-5  O8'   0.020
 BDA  plan-5  C9'   0.020
 BDA  plan-5  CA'   0.020
 BDA  plan-5  CF'   0.020
 BDA  plan-5  CG'   0.020
 BDA  plan-5  CH'   0.020
 BDA  plan-5  OH'   0.020
 BDA  plan-5  CI'   0.020
 BDA  plan-5  CJ'   0.020
 BDA  plan-5  OJ'   0.020
 BDA  plan-5  CK'   0.020
 BDA  plan-5  H2'   0.020
 BDA  plan-5  H3'   0.020
 BDA  plan-5  H1'   0.020

