# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 11:15:55 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: (1S,3R,4R)-3-ethyl-3,4,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1O
#
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
 DRA  DRA  '(1S,3R,4R)-3-ethyl-3,4,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside'  ligand  106  55  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DRA
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
 DRA  O4    O  OH1   0  -0.587  -5.8985   5.1458  -0.5304
 DRA  C4    C  CR6   0   0.378  -6.7937   4.3513   0.0542
 DRA  C3    C  CR16  0  -0.374  -7.9412   4.8970   0.6393
 DRA  C2    C  CR16  0  -0.217  -8.8738   4.0891   1.2514
 DRA  C16   C  CR66  0  -0.127  -6.5902   2.9584   0.0920
 DRA  C15   C  CR66  0  -0.033  -7.5577   2.1566   0.7298
 DRA  C1    C  CR16  0  -0.304  -8.6878   2.7138   1.3012
 DRA  C5    C  CR6   0   0.433  -5.4048   2.3358  -0.5178
 DRA  O5    O  O     0  -0.452  -4.5655   3.0055  -1.1197
 DRA  C17   C  CR66  0  -0.209  -5.2257   0.8852  -0.3998
 DRA  C18   C  CR66  0  -0.018  -6.1770   0.0796   0.2415
 DRA  C12   C  CR6   0   0.317  -7.3977   0.6822   0.8165
 DRA  O12   O  O     0  -0.373  -8.2451  -0.0051   1.3487
 DRA  C6    C  CR6   0   0.386  -4.0738   0.2795  -0.9360
 DRA  O6    O  OH1   0  -0.609  -3.1444   0.9787  -1.5683
 DRA  C20   C  CR6   0  -0.010  -3.8826  -1.1125  -0.8273
 DRA  C19   C  CR6   0   0.141  -4.8453  -1.8818  -0.1978
 DRA  C11   C  CR16  0  -0.398  -5.9886  -1.2822   0.3359
 DRA  C10   C  CH1   0  -0.084  -4.7545  -3.3932  -0.1410
 DRA  O10   O  OH1   0  -0.656  -5.4668  -3.9548  -1.2208
 DRA  C9    C  CT    0   0.180  -3.3005  -3.8730  -0.2100
 DRA  O9    O  OH1   0  -0.661  -2.6316  -3.3950   0.9404
 DRA  C13   C  CH2   0  -0.426  -3.1931  -5.3988  -0.3138
 DRA  C14   C  CH3   0  -0.699  -3.9029  -6.1788   0.7864
 DRA  C8    C  CH2   0  -0.475  -2.6461  -3.2255  -1.4207
 DRA  C7    C  CH1   0   0.002  -2.6032  -1.7022  -1.3677
 DRA  O7    O  O2    0  -0.496  -1.5583  -1.1899  -0.5591
 DRA  C1'   C  CH1   0   0.281  -0.3793  -0.8502  -1.2250
 DRA  C2'   C  CH2   0  -0.514   0.4358   0.0483  -0.3071
 DRA  C3'   C  CH1   0  -0.037   1.0300  -0.7297   0.8671
 DRA  N3'   N  NT    0  -0.401   1.8534   0.0948   1.7418
 DRA  C7'   C  CH3   0  -0.532   1.2287   1.3544   2.0969
 DRA  C8'   C  CH3   0  -0.538   2.2236  -0.6228   2.9456
 DRA  O5'   O  O2    0  -0.504   0.3390  -1.9810  -1.6327
 DRA  C5'   C  CH1   0   0.035   0.8670  -2.7621  -0.5699
 DRA  C6'   C  CH3   0  -0.709   1.5194  -3.9775  -1.1950
 DRA  C4'   C  CH1   0   0.001   1.8086  -1.9239   0.2944
 DRA  O4'   O  O2    0  -0.501   2.8875  -1.4505  -0.4860
 DRA  C31   C  CH1   0   0.266   4.1223  -2.0792  -0.3343
 DRA  C32   C  CH2   0  -0.523   4.9464  -1.7722  -1.5728
 DRA  C33   C  CH1   0   0.043   5.3265  -0.2971  -1.6186
 DRA  O16   O  OH1   0  -0.670   6.1889  -0.0090  -2.6962
 DRA  O11   O  O2    0  -0.504   4.7980  -1.6769   0.8249
 DRA  C34   C  CH1   0   0.011   5.1708  -0.3044   0.8862
 DRA  C36   C  CH3   0  -0.685   5.8953  -0.1075   2.2017
 DRA  C35   C  CH1   0   0.037   6.0385   0.0658  -0.3240
 DRA  O13   O  O2    0  -0.510   6.2766   1.4629  -0.2775
 DRA  C37   C  CH1   0   0.309   7.5648   1.8795  -0.5383
 DRA  O14   O  O2    0  -0.486   8.3218   1.7038   0.6423
 DRA  C39   C  CH1   0  -0.070   9.7018   1.9612   0.4745
 DRA  C41   C  CH3   0  -0.679  10.4221   1.6056   1.7547
 DRA  C38   C  CH2   0  -0.490   7.5509   3.3466  -0.9164
 DRA  C40   C  CH2   0  -0.583   8.9837   3.8542  -1.0768
 DRA  C42   C  C     0   0.408   9.8913   3.4113   0.0417
 DRA  O15   O  O     0  -0.392  10.7380   4.1252   0.5253
 DRA  HO4   H  HOH1  0   0.485  -6.1857   6.0653  -0.4701
 DRA  H3    H  HCR6  0   0.292  -8.0944   5.9698   0.6066
 DRA  H2    H  HCR6  0   0.283  -9.7539   4.5332   1.6960
 DRA  H1    H  HCR6  0   0.272  -9.4204   2.0844   1.7852
 DRA  HO6   H  HOH1  0   0.485  -3.4414   1.9220  -1.5733
 DRA  H11   H  HCR6  0   0.265  -6.7269  -1.8930   0.8404
 DRA  H10   H  HCH1  0   0.241  -5.1913  -3.7180   0.8147
 DRA  HO0   H  HOH1  0   0.458  -6.4067  -3.7929  -1.0911
 DRA  HO9   H  HOH1  0   0.440  -3.0237  -3.8079   1.7175
 DRA  H131  H  HCH2  0   0.231  -2.1269  -5.6464  -0.3022
 DRA  H132  H  HCH2  0   0.229  -3.5674  -5.7270  -1.2849
 DRA  H141  H  HCH3  0   0.215  -3.5740  -5.8908   1.7872
 DRA  H142  H  HCH3  0   0.233  -4.9856  -6.0588   0.7431
 DRA  H143  H  HCH3  0   0.244  -3.6937  -7.2439   0.6866
 DRA  H81   H  HCH2  0   0.267  -1.6367  -3.6108  -1.5672
 DRA  H82   H  HCH2  0   0.254  -3.2086  -3.5195  -2.3102
 DRA  H7    H  HCH1  0   0.239  -2.4668  -1.3474  -2.3988
 DRA  H1'   H  HCH1  0   0.225  -0.6154  -0.3157  -2.1538
 DRA  H2'1  H  HCH2  0   0.245   1.2385   0.5080  -0.8882
 DRA  H2'2  H  HCH2  0   0.254  -0.2187   0.8528   0.0269
 DRA  H3'   H  HCH1  0   0.200   0.1919  -1.1587   1.4472
 DRA  H7'1  H  HCH3  0   0.189   0.2352   1.2409   2.5599
 DRA  H7'2  H  HCH3  0   0.236   1.8655   1.8776   2.8102
 DRA  H7'3  H  HCH3  0   0.239   1.1226   2.0056   1.2306
 DRA  H8'1  H  HCH3  0   0.239   2.8594  -1.4766   2.7206
 DRA  H8'2  H  HCH3  0   0.233   2.7985   0.0338   3.5989
 DRA  H8'3  H  HCH3  0   0.195   1.3517  -0.9852   3.5148
 DRA  H5'   H  HCH1  0   0.223   0.0534  -3.1104   0.0799
 DRA  H6'1  H  HCH3  0   0.232   1.9614  -4.6111  -0.4259
 DRA  H6'2  H  HCH3  0   0.246   0.7781  -4.5776  -1.7250
 DRA  H6'3  H  HCH3  0   0.232   2.2983  -3.7066  -1.9090
 DRA  H4'   H  HCH1  0   0.244   2.1621  -2.5639   1.1118
 DRA  H31   H  HCH1  0   0.228   3.9988  -3.1619  -0.2150
 DRA  H321  H  HCH2  0   0.240   5.8549  -2.3805  -1.5467
 DRA  H322  H  HCH2  0   0.250   4.3914  -2.0600  -2.4696
 DRA  H33   H  HCH1  0   0.211   4.4137   0.3106  -1.6828
 DRA  HO16  H  HOH1  0   0.453   5.6821  -0.0677  -3.5122
 DRA  H34   H  HCH1  0   0.235   4.2665   0.3156   0.8767
 DRA  H361  H  HCH3  0   0.234   6.1738   0.9345   2.3394
 DRA  H362  H  HCH3  0   0.234   5.2497  -0.3904   3.0332
 DRA  H363  H  HCH3  0   0.219   6.8036  -0.7107   2.2498
 DRA  H35   H  HCH1  0   0.223   6.9834  -0.4938  -0.2691
 DRA  H37   H  HCH1  0   0.193   8.0255   1.2845  -1.3447
 DRA  H39   H  HCH1  0   0.244  10.0998   1.3439  -0.3509
 DRA  H411  H  HCH3  0   0.234  10.0735   2.2115   2.5913
 DRA  H412  H  HCH3  0   0.245  10.2560   0.5562   1.9957
 DRA  H413  H  HCH3  0   0.239  11.4944   1.7564   1.6470
 DRA  H381  H  HCH2  0   0.255   6.9999   3.4921  -1.8467
 DRA  H382  H  HCH2  0   0.247   7.0372   3.9123  -0.1346
 DRA  H401  H  HCH2  0   0.277   9.4138   3.4340  -1.9946
 DRA  H402  H  HCH2  0   0.277   9.0174   4.9388  -1.1790

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
 DRA  O4   C4    single    1.332  0.020  1.332
 DRA  O4   HO4   single    0.850  0.020  0.980
 DRA  C4   C3    aromatic  1.399  0.020  1.399
 DRA  C4   C16   aromatic  1.408  0.020  1.408
 DRA  C3   C2    aromatic  1.377  0.020  1.377
 DRA  C3   H3    single    0.930  0.020  1.080
 DRA  C2   C1    aromatic  1.389  0.020  1.389
 DRA  C2   H2    single    0.930  0.020  1.080
 DRA  C16  C15   aromatic  1.409  0.020  1.409
 DRA  C16  C5    single    1.471  0.020  1.471
 DRA  C15  C1    aromatic  1.383  0.020  1.383
 DRA  C15  C12   single    1.486  0.020  1.486
 DRA  C1   H1    single    0.930  0.020  1.080
 DRA  C5   O5    double    1.231  0.020  1.231
 DRA  C5   C17   single    1.466  0.020  1.466
 DRA  C17  C18   aromatic  1.402  0.020  1.402
 DRA  C17  C6    aromatic  1.408  0.020  1.408
 DRA  C18  C12   single    1.478  0.020  1.478
 DRA  C18  C11   aromatic  1.378  0.020  1.378
 DRA  C12  O12   double    1.214  0.020  1.214
 DRA  C6   O6    single    1.324  0.020  1.324
 DRA  C6   C20   aromatic  1.409  0.020  1.409
 DRA  O6   HO6   single    0.850  0.020  0.980
 DRA  C20  C19   aromatic  1.384  0.020  1.384
 DRA  C20  C7    single    1.509  0.020  1.509
 DRA  C19  C11   aromatic  1.397  0.020  1.397
 DRA  C19  C10   single    1.515  0.020  1.515
 DRA  C11  H11   single    0.930  0.020  1.080
 DRA  C10  O10   single    1.410  0.020  1.410
 DRA  C10  C9    single    1.533  0.020  1.533
 DRA  C10  H10   single    0.970  0.020  1.090
 DRA  O10  HO0   single    0.850  0.020  0.980
 DRA  C9   O9    single    1.414  0.020  1.414
 DRA  C9   C13   single    1.533  0.020  1.533
 DRA  C9   C8    single    1.521  0.020  1.521
 DRA  O9   HO9   single    0.850  0.020  0.980
 DRA  C13  C14   single    1.524  0.020  1.524
 DRA  C13  H131  single    0.970  0.020  1.090
 DRA  C13  H132  single    0.970  0.020  1.090
 DRA  C14  H141  single    0.970  0.020  1.090
 DRA  C14  H142  single    0.970  0.020  1.090
 DRA  C14  H143  single    0.970  0.020  1.090
 DRA  C8   C7    single    1.525  0.020  1.525
 DRA  C8   H81   single    0.970  0.020  1.090
 DRA  C8   H82   single    0.970  0.020  1.090
 DRA  C7   O7    single    1.417  0.020  1.417
 DRA  C7   H7    single    0.970  0.020  1.090
 DRA  O7   C1'   single    1.396  0.020  1.396
 DRA  C1'  C2'   single    1.521  0.020  1.521
 DRA  C1'  O5'   single    1.400  0.020  1.400
 DRA  C1'  H1'   single    0.970  0.020  1.090
 DRA  C2'  C3'   single    1.529  0.020  1.529
 DRA  C2'  H2'1  single    0.970  0.020  1.090
 DRA  C2'  H2'2  single    0.970  0.020  1.090
 DRA  C3'  N3'   single    1.457  0.020  1.457
 DRA  C3'  C4'   single    1.536  0.020  1.536
 DRA  C3'  H3'   single    0.970  0.020  1.090
 DRA  N3'  C7'   single    1.450  0.020  1.450
 DRA  N3'  C8'   single    1.450  0.020  1.450
 DRA  C7'  H7'1  single    0.970  0.020  1.090
 DRA  C7'  H7'2  single    0.970  0.020  1.090
 DRA  C7'  H7'3  single    0.970  0.020  1.090
 DRA  C8'  H8'1  single    0.970  0.020  1.090
 DRA  C8'  H8'2  single    0.970  0.020  1.090
 DRA  C8'  H8'3  single    0.970  0.020  1.090
 DRA  O5'  C5'   single    1.421  0.020  1.421
 DRA  C5'  C6'   single    1.514  0.020  1.514
 DRA  C5'  C4'   single    1.528  0.020  1.528
 DRA  C5'  H5'   single    0.970  0.020  1.090
 DRA  C6'  H6'1  single    0.970  0.020  1.090
 DRA  C6'  H6'2  single    0.970  0.020  1.090
 DRA  C6'  H6'3  single    0.970  0.020  1.090
 DRA  C4'  O4'   single    1.413  0.020  1.413
 DRA  C4'  H4'   single    0.970  0.020  1.090
 DRA  O4'  C31   single    1.394  0.020  1.394
 DRA  C31  C32   single    1.519  0.020  1.519
 DRA  C31  O11   single    1.401  0.020  1.401
 DRA  C31  H31   single    0.970  0.020  1.090
 DRA  C32  C33   single    1.524  0.020  1.524
 DRA  C32  H321  single    0.970  0.020  1.090
 DRA  C32  H322  single    0.970  0.020  1.090
 DRA  C33  O16   single    1.410  0.020  1.410
 DRA  C33  C35   single    1.521  0.020  1.521
 DRA  C33  H33   single    0.970  0.020  1.090
 DRA  O16  HO16  single    0.850  0.020  0.980
 DRA  O11  C34   single    1.424  0.020  1.424
 DRA  C34  C36   single    1.515  0.020  1.515
 DRA  C34  C35   single    1.534  0.020  1.534
 DRA  C34  H34   single    0.970  0.020  1.090
 DRA  C36  H361  single    0.970  0.020  1.090
 DRA  C36  H362  single    0.970  0.020  1.090
 DRA  C36  H363  single    0.970  0.020  1.090
 DRA  C35  O13   single    1.418  0.020  1.418
 DRA  C35  H35   single    0.970  0.020  1.090
 DRA  O13  C37   single    1.379  0.020  1.379
 DRA  C37  O14   single    1.413  0.020  1.413
 DRA  C37  C38   single    1.515  0.020  1.515
 DRA  C37  H37   single    0.970  0.020  1.090
 DRA  O14  C39   single    1.414  0.020  1.414
 DRA  C39  C41   single    1.511  0.020  1.511
 DRA  C39  C42   single    1.525  0.020  1.525
 DRA  C39  H39   single    0.970  0.020  1.090
 DRA  C41  H411  single    0.970  0.020  1.090
 DRA  C41  H412  single    0.970  0.020  1.090
 DRA  C41  H413  single    0.970  0.020  1.090
 DRA  C38  C40   single    1.529  0.020  1.529
 DRA  C38  H381  single    0.970  0.020  1.090
 DRA  C38  H382  single    0.970  0.020  1.090
 DRA  C40  C42   single    1.507  0.020  1.507
 DRA  C40  H401  single    0.970  0.020  1.090
 DRA  C40  H402  single    0.970  0.020  1.090
 DRA  C42  O15   double    1.208  0.020  1.208

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
 DRA  HO4   O4   C4    109.93  3.000
 DRA  C16   C4   C3    119.55  3.000
 DRA  C16   C4   O4    120.31  3.000
 DRA  C3    C4   O4    120.14  3.000
 DRA  H3    C3   C2    119.87  3.000
 DRA  H3    C3   C4    119.30  3.000
 DRA  C2    C3   C4    120.83  3.000
 DRA  H2    C2   C1    120.07  3.000
 DRA  H2    C2   C3    119.52  3.000
 DRA  C1    C2   C3    120.41  3.000
 DRA  C5    C16  C15   120.00  3.000
 DRA  C5    C16  C4    121.59  3.000
 DRA  C15   C16  C4    118.40  3.000
 DRA  C12   C15  C1    117.61  3.000
 DRA  C12   C15  C16   121.14  3.000
 DRA  C1    C15  C16   121.24  3.000
 DRA  H1    C1   C15   120.29  3.000
 DRA  H1    C1   C2    120.14  3.000
 DRA  C15   C1   C2    119.57  3.000
 DRA  C17   C5   O5    119.62  3.000
 DRA  C17   C5   C16   118.92  3.000
 DRA  O5    C5   C16   121.45  3.000
 DRA  C6    C17  C18   118.83  3.000
 DRA  C6    C17  C5    119.67  3.000
 DRA  C18   C17  C5    121.49  3.000
 DRA  C11   C18  C12   119.29  3.000
 DRA  C11   C18  C17   120.43  3.000
 DRA  C12   C18  C17   120.28  3.000
 DRA  O12   C12  C18   121.09  3.000
 DRA  O12   C12  C15   120.82  3.000
 DRA  C18   C12  C15   118.09  3.000
 DRA  C20   C6   O6    117.60  3.000
 DRA  C20   C6   C17   120.44  3.000
 DRA  O6    C6   C17   121.95  3.000
 DRA  HO6   O6   C6    107.18  3.000
 DRA  C7    C20  C19   122.38  3.000
 DRA  C7    C20  C6    118.25  3.000
 DRA  C19   C20  C6    119.33  3.000
 DRA  C10   C19  C11   117.58  3.000
 DRA  C10   C19  C20   122.00  3.000
 DRA  C11   C19  C20   120.30  3.000
 DRA  H11   C11  C19   119.59  3.000
 DRA  H11   C11  C18   119.75  3.000
 DRA  C19   C11  C18   120.66  3.000
 DRA  H10   C10  C9    108.87  3.000
 DRA  H10   C10  O10   110.31  3.000
 DRA  C9    C10  O10   108.67  3.000
 DRA  H10   C10  C19   107.66  3.000
 DRA  C9    C10  C19   111.56  3.000
 DRA  O10   C10  C19   109.77  3.000
 DRA  HO0   O10  C10   108.85  3.000
 DRA  C8    C9   C13   109.86  3.000
 DRA  C8    C9   O9    107.47  3.000
 DRA  C13   C9   O9    111.00  3.000
 DRA  C8    C9   C10   108.10  3.000
 DRA  C13   C9   C10   112.40  3.000
 DRA  O9    C9   C10   107.84  3.000
 DRA  HO9   O9   C9    108.60  3.000
 DRA  H132  C13  H131  105.99  3.000
 DRA  H132  C13  C14   109.19  3.000
 DRA  H131  C13  C14   109.28  3.000
 DRA  H132  C13  C9    109.61  3.000
 DRA  H131  C13  C9    107.02  3.000
 DRA  C14   C13  C9    115.33  3.000
 DRA  H143  C14  H142  107.13  3.000
 DRA  H143  C14  H141  106.48  3.000
 DRA  H142  C14  H141  107.84  3.000
 DRA  H143  C14  C13   110.16  3.000
 DRA  H142  C14  C13   112.18  3.000
 DRA  H141  C14  C13   112.73  3.000
 DRA  H82   C8   H81   105.78  3.000
 DRA  H82   C8   C7    108.16  3.000
 DRA  H81   C8   C7    109.37  3.000
 DRA  H82   C8   C9    108.18  3.000
 DRA  H81   C8   C9    110.78  3.000
 DRA  C7    C8   C9    114.19  3.000
 DRA  H7    C7   O7    109.09  3.000
 DRA  H7    C7   C8    107.07  3.000
 DRA  O7    C7   C8    113.69  3.000
 DRA  H7    C7   C20   108.36  3.000
 DRA  O7    C7   C20   106.23  3.000
 DRA  C8    C7   C20   112.27  3.000
 DRA  C1'   O7   C7    116.01  3.000
 DRA  H1'   C1'  O5'   104.91  3.000
 DRA  H1'   C1'  C2'   109.78  3.000
 DRA  O5'   C1'  C2'   112.20  3.000
 DRA  H1'   C1'  O7    109.91  3.000
 DRA  O5'   C1'  O7    112.06  3.000
 DRA  C2'   C1'  O7    107.97  3.000
 DRA  H2'2  C2'  H2'1  107.08  3.000
 DRA  H2'2  C2'  C3'   111.95  3.000
 DRA  H2'1  C2'  C3'   109.71  3.000
 DRA  H2'2  C2'  C1'   107.41  3.000
 DRA  H2'1  C2'  C1'   108.74  3.000
 DRA  C3'   C2'  C1'   111.78  3.000
 DRA  H3'   C3'  C4'   106.15  3.000
 DRA  H3'   C3'  N3'   109.44  3.000
 DRA  C4'   C3'  N3'   112.17  3.000
 DRA  H3'   C3'  C2'   107.80  3.000
 DRA  C4'   C3'  C2'   107.83  3.000
 DRA  N3'   C3'  C2'   113.13  3.000
 DRA  C8'   N3'  C7'   109.67  3.000
 DRA  C8'   N3'  C3'   111.27  3.000
 DRA  C7'   N3'  C3'   113.28  3.000
 DRA  H7'3  C7'  H7'2  106.89  3.000
 DRA  H7'3  C7'  H7'1  107.94  3.000
 DRA  H7'2  C7'  H7'1  107.53  3.000
 DRA  H7'3  C7'  N3'   111.50  3.000
 DRA  H7'2  C7'  N3'   109.00  3.000
 DRA  H7'1  C7'  N3'   113.69  3.000
 DRA  H8'3  C8'  H8'2  107.79  3.000
 DRA  H8'3  C8'  H8'1  108.12  3.000
 DRA  H8'2  C8'  H8'1  106.76  3.000
 DRA  H8'3  C8'  N3'   112.92  3.000
 DRA  H8'2  C8'  N3'   109.53  3.000
 DRA  H8'1  C8'  N3'   111.47  3.000
 DRA  C5'   O5'  C1'   114.63  3.000
 DRA  H5'   C5'  C4'   107.20  3.000
 DRA  H5'   C5'  C6'   107.99  3.000
 DRA  C4'   C5'  C6'   114.08  3.000
 DRA  H5'   C5'  O5'   109.98  3.000
 DRA  C4'   C5'  O5'   110.52  3.000
 DRA  C6'   C5'  O5'   107.01  3.000
 DRA  H6'3  C6'  H6'2  107.68  3.000
 DRA  H6'3  C6'  H6'1  108.46  3.000
 DRA  H6'2  C6'  H6'1  107.37  3.000
 DRA  H6'3  C6'  C5'   112.24  3.000
 DRA  H6'2  C6'  C5'   110.44  3.000
 DRA  H6'1  C6'  C5'   110.49  3.000
 DRA  H4'   C4'  O4'   111.16  3.000
 DRA  H4'   C4'  C5'   107.46  3.000
 DRA  O4'   C4'  C5'   109.98  3.000
 DRA  H4'   C4'  C3'   109.82  3.000
 DRA  O4'   C4'  C3'   109.41  3.000
 DRA  C5'   C4'  C3'   108.96  3.000
 DRA  C31   O4'  C4'   117.71  3.000
 DRA  H31   C31  O11   104.35  3.000
 DRA  H31   C31  C32   110.46  3.000
 DRA  O11   C31  C32   110.79  3.000
 DRA  H31   C31  O4'   110.95  3.000
 DRA  O11   C31  O4'   112.82  3.000
 DRA  C32   C31  O4'   107.50  3.000
 DRA  H322  C32  H321  107.15  3.000
 DRA  H322  C32  C33   110.91  3.000
 DRA  H321  C32  C33   109.39  3.000
 DRA  H322  C32  C31   109.89  3.000
 DRA  H321  C32  C31   108.59  3.000
 DRA  C33   C32  C31   110.82  3.000
 DRA  H33   C33  C35   107.86  3.000
 DRA  H33   C33  O16   110.52  3.000
 DRA  C35   C33  O16   108.38  3.000
 DRA  H33   C33  C32   109.27  3.000
 DRA  C35   C33  C32   108.79  3.000
 DRA  O16   C33  C32   111.92  3.000
 DRA  HO16  O16  C33   108.27  3.000
 DRA  C34   O11  C31   116.03  3.000
 DRA  H34   C34  C35   108.85  3.000
 DRA  H34   C34  C36   109.17  3.000
 DRA  C35   C34  C36   112.53  3.000
 DRA  H34   C34  O11   109.19  3.000
 DRA  C35   C34  O11   110.29  3.000
 DRA  C36   C34  O11   106.74  3.000
 DRA  H363  C36  H362  108.41  3.000
 DRA  H363  C36  H361  108.11  3.000
 DRA  H362  C36  H361  107.69  3.000
 DRA  H363  C36  C34   111.37  3.000
 DRA  H362  C36  C34   110.21  3.000
 DRA  H361  C36  C34   110.92  3.000
 DRA  H35   C35  O13   110.82  3.000
 DRA  H35   C35  C34   108.89  3.000
 DRA  O13   C35  C34   107.86  3.000
 DRA  H35   C35  C33   108.87  3.000
 DRA  O13   C35  C33   109.97  3.000
 DRA  C34   C35  C33   110.42  3.000
 DRA  C37   O13  C35   116.64  3.000
 DRA  H37   C37  C38   110.11  3.000
 DRA  H37   C37  O14   108.66  3.000
 DRA  C38   C37  O14   109.49  3.000
 DRA  H37   C37  O13   111.44  3.000
 DRA  C38   C37  O13   109.34  3.000
 DRA  O14   C37  O13   107.75  3.000
 DRA  C39   O14  C37   113.64  3.000
 DRA  H39   C39  C42   105.93  3.000
 DRA  H39   C39  C41   109.24  3.000
 DRA  C42   C39  C41   113.88  3.000
 DRA  H39   C39  O14   109.79  3.000
 DRA  C42   C39  O14   109.15  3.000
 DRA  C41   C39  O14   108.78  3.000
 DRA  H413  C41  H412  107.79  3.000
 DRA  H413  C41  H411  108.30  3.000
 DRA  H412  C41  H411  108.47  3.000
 DRA  H413  C41  C39   110.69  3.000
 DRA  H412  C41  C39   109.96  3.000
 DRA  H411  C41  C39   111.52  3.000
 DRA  H382  C38  H381  107.67  3.000
 DRA  H382  C38  C40   110.10  3.000
 DRA  H381  C38  C40   109.85  3.000
 DRA  H382  C38  C37   109.08  3.000
 DRA  H381  C38  C37   110.28  3.000
 DRA  C40   C38  C37   109.83  3.000
 DRA  H402  C40  H401  106.89  3.000
 DRA  H402  C40  C42   110.09  3.000
 DRA  H401  C40  C42   105.80  3.000
 DRA  H402  C40  C38   111.67  3.000
 DRA  H401  C40  C38   109.15  3.000
 DRA  C42   C40  C38   112.90  3.000
 DRA  O15   C42  C40   123.05  3.000
 DRA  O15   C42  C39   122.36  3.000
 DRA  C40   C42  C39   114.53  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
 DRA  CONST_01  C1    C2   C3   C4     0.00   0.0  0
 DRA  CONST_02  C1    C15  C16  C4     0.00   0.0  0
 DRA  CONST_03  C15   C16  C4   C3     0.00   0.0  0
 DRA  CONST_04  C15   C1   C2   C3     0.00   0.0  0
 DRA  CONST_05  C16   C4   C3   C2     0.00   0.0  0
 DRA  CONST_06  C16   C15  C1   C2     0.00   0.0  0
 DRA  CONST_07  C19   C11  C18  C17    0.00   0.0  0
 DRA  CONST_08  C19   C20  C6   C17    0.00   0.0  0
 DRA  CONST_09  C20   C6   C17  C18    0.00   0.0  0
 DRA  CONST_10  C20   C19  C11  C18    0.00   0.0  0
 DRA  CONST_11  C11   C18  C17  C6     0.00   0.0  0
 DRA  CONST_12  C11   C19  C20  C6     0.00   0.0  0
 DRA  CONST_13  C2    C3   C4   O4   180.00   0.0  0
 DRA  CONST_14  C15   C16  C4   O4   180.00   0.0  0
 DRA  CONST_15  C5    C16  C4   O4     0.00   0.0  0
 DRA  CONST_16  O6    C6   C17  C5     0.00   0.0  0
 DRA  CONST_17  O6    C6   C17  C18  180.00   0.0  0
 DRA  CONST_18  C19   C20  C6   O6   180.00   0.0  0
 DRA  CONST_19  C7    C20  C6   O6     0.00   0.0  0
 DRA  CONST_20  H2    C2   C3   C4   180.00   0.0  0
 DRA  CONST_21  H1    C1   C2   C3   180.00   0.0  0
 DRA  CONST_22  H3    C3   C4   C16  180.00   0.0  0
 DRA  CONST_23  H11   C11  C18  C17  180.00   0.0  0
 DRA  Var_01    C42   C40  C38  C37  -45.51  30.0  1
 DRA  Var_02    C38   C40  C42  C39   41.92  30.0  1
 DRA  Var_03    H141  C14  C13  C9   -55.79  30.0  3
 DRA  Var_04    H7'1  C7'  N3'  C3'   55.68  30.0  3
 DRA  Var_05    H8'1  C8'  N3'  C3'   64.69  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
 DRA  chir_01  C10  C19  O10  C9   negativ
 DRA  chir_02  C9   C8   C13  C10  positiv
 DRA  chir_03  C7   O7   C8   C20  negativ
 DRA  chir_04  C1'  O5'  O7   C2'  negativ
 DRA  chir_05  C3'  N3'  C4'  C2'  positiv
 DRA  chir_06  C5'  O5'  C4'  C6'  positiv
 DRA  chir_07  C4'  O4'  C3'  C5'  negativ
 DRA  chir_08  C31  O11  O4'  C32  negativ
 DRA  chir_09  C33  O16  C35  C32  positiv
 DRA  chir_10  C34  O11  C35  C36  positiv
 DRA  chir_11  C35  O13  C33  C34  positiv
 DRA  chir_12  C37  O14  O13  C38  negativ
 DRA  chir_13  C39  O14  C42  C41  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
 DRA  plan-1  O4   0.020
 DRA  plan-1  C4   0.020
 DRA  plan-1  C3   0.020
 DRA  plan-1  C2   0.020
 DRA  plan-1  C16  0.020
 DRA  plan-1  C15  0.020
 DRA  plan-1  C1   0.020
 DRA  plan-1  C5   0.020
 DRA  plan-1  O5   0.020
 DRA  plan-1  C17  0.020
 DRA  plan-1  C18  0.020
 DRA  plan-1  C12  0.020
 DRA  plan-1  O12  0.020
 DRA  plan-1  C6   0.020
 DRA  plan-1  O6   0.020
 DRA  plan-1  C20  0.020
 DRA  plan-1  C19  0.020
 DRA  plan-1  C11  0.020
 DRA  plan-1  C10  0.020
 DRA  plan-1  C7   0.020
 DRA  plan-1  H3   0.020
 DRA  plan-1  H2   0.020
 DRA  plan-1  H1   0.020
 DRA  plan-1  H11  0.020
 DRA  plan-2  C39  0.020
 DRA  plan-2  C40  0.020
 DRA  plan-2  C42  0.020
 DRA  plan-2  O15  0.020

