# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct  5 01:20:09 2022
#   Inital geometry file: a 264 line input string
#   Ligand name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
#
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
 25L  25L  "[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"  ligand  115  75  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_25L
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
 25L  N1    N  N     0  -0.471   -8.3475  -26.2607  -21.5994
 25L  C2    C  CR16  0   0.040   -7.7038  -27.3586  -21.9895
 25L  N3    N  N     0  -0.452   -8.1980  -28.4396  -22.5652
 25L  C4    C  CR56  0   0.501   -9.5132  -28.3484  -22.7365
 25L  C5    C  CR56  0   0.002  -10.3107  -27.2612  -22.4145
 25L  C6    C  CR6   0   0.445   -9.6649  -26.1692  -21.8084
 25L  N6    N  NH2   0  -0.832  -10.3047  -25.0430  -21.4673
 25L  N7    N  N     0  -0.449  -11.6213  -27.5082  -22.7361
 25L  C8    C  CR15  0   0.101  -11.6176  -28.7145  -23.2193
 25L  N9    N  NR5   0  -0.539  -10.3707  -29.2832  -23.2464
 25L  C1'   C  CH1   0   0.181  -10.0297  -30.6087  -23.6927
 25L  C2'   C  CH1   0  -0.010  -10.6987  -31.7366  -22.8888
 25L  O2'   O  OH1   0  -0.679  -10.0587  -32.0805  -21.7076
 25L  C3'   C  CH1   0  -0.058  -10.6717  -32.8627  -23.9153
 25L  O3'   O  OH1   0  -0.661   -9.3917  -33.4365  -23.8884
 25L  C4'   C  CH1   0  -0.015  -10.9293  -32.1030  -25.2259
 25L  O4'   O  O2    0  -0.490  -10.4755  -30.7686  -25.0124
 25L  C5'   C  CH2   0  -0.198  -12.3678  -32.1086  -25.6899
 25L  O5'   O  O2    0  -0.594  -13.1965  -31.5518  -24.6667
 25L  OAD   O  O     0  -0.676   -8.5851  -25.1752  -15.9410
 25L  OAF   O  O     0  -0.673  -15.4773  -32.1229  -25.7649
 25L  OAG   O  O     0  -0.667  -11.2855  -31.8226  -17.9642
 25L  OAH   O  O     0  -0.646   -9.3280  -23.6763  -18.8041
 25L  OAK   O  OH1   0  -0.672  -14.6416  -28.7651  -20.6064
 25L  OAL   O  OH1   0  -0.656  -13.9729  -35.7184  -22.6520
 25L  OAN   O  OH1   0  -0.707   -8.3501  -23.0956  -14.3599
 25L  OAO   O  OH1   0  -0.750  -10.4094  -24.3336  -14.2357
 25L  OAP   O  OH1   0  -0.738  -15.2311  -30.8635  -23.4565
 25L  OAQ   O  OH1   0  -0.745  -13.8092  -31.9559  -17.4044
 25L  OAR   O  OH1   0  -0.703  -11.1568  -21.9436  -18.0917
 25L  CAT   C  CR16  0   0.076   -7.8357  -30.6417  -19.8969
 25L  CAU   C  CR16  0   0.040  -18.9942  -31.7145  -23.6343
 25L  CAW   C  CR15  0   0.108  -10.3281  -28.2632  -17.2795
 25L  CAX   C  CR15  0   0.116  -16.3319  -31.6058  -20.2353
 25L  CAY   C  CH2   0  -0.243  -13.7486  -25.7426  -19.1173
 25L  CBA   C  CH2   0  -0.196  -13.1661  -34.2611  -19.3914
 25L  NBC   N  N     0  -0.469   -6.9462  -30.5533  -18.9180
 25L  NBD   N  N     0  -0.469  -19.3509  -30.4975  -23.2360
 25L  NBF   N  N     0  -0.521   -9.0585  -30.1350  -19.9428
 25L  NBG   N  N     0  -0.461  -18.1133  -32.5332  -23.0848
 25L  NBI   N  N     0  -0.444   -9.1733  -28.5559  -16.7659
 25L  NBJ   N  N     0  -0.496  -17.0519  -30.5276  -20.3534
 25L  OBK   O  O2    0  -0.558  -13.5281  -25.8634  -17.7012
 25L  OBM   O  O2    0  -0.589  -13.0306  -32.8614  -19.6289
 25L  OBO   O  O2    0  -0.484  -11.9072  -27.2108  -19.4487
 25L  OBP   O  O2    0  -0.492  -15.3951  -34.3050  -20.3058
 25L  OBQ   O  O2    0  -0.583  -13.1015  -30.5252  -19.3509
 25L  OBR   O  O2    0  -0.596  -14.7680  -33.2938  -23.6411
 25L  OBS   O  O2    0  -0.692   -9.9230  -23.0106  -16.3292
 25L  CBV   C  CR6   0   0.463   -7.2707  -29.8882  -17.8012
 25L  CBW   C  CR6   0   0.462  -18.7826  -29.9738  -22.1437
 25L  CBY   C  CR56  0  -0.016   -8.5451  -29.2974  -17.7331
 25L  CBZ   C  CR56  0   0.019  -17.8315  -30.7540  -21.4614
 25L  CCB   C  CR56  0   0.558   -9.3610  -29.4536  -18.8410
 25L  CCC   C  CR56  0   0.511  -17.5611  -32.0009  -21.9993
 25L  CCF   C  CH1   0  -0.039  -14.0463  -28.2824  -19.4426
 25L  CCG   C  CH1   0  -0.052  -13.6460  -34.5883  -21.8921
 25L  CCI   C  CH1   0   0.015  -13.2645  -26.9996  -19.7937
 25L  CCJ   C  CH1   0  -0.009  -14.0788  -34.8475  -20.4442
 25L  CCK   C  CH1   0  -0.026  -12.9457  -29.2061  -18.8742
 25L  CCL   C  CH1   0  -0.044  -14.5182  -33.3885  -22.2534
 25L  CCN   C  CH1   0   0.191  -11.6468  -28.5788  -19.3879
 25L  CCO   C  CH1   0   0.223  -15.8095  -33.7095  -21.4953
 25L  NCQ   N  NR5   0  -0.546  -10.5047  -28.7737  -18.5411
 25L  NCR   N  NR5   0  -0.534  -16.5949  -32.5382  -21.1942
 25L  PCS   P  P     0   1.440   -9.2407  -24.0585  -15.2437
 25L  PCT   P  P     0   1.544  -12.7864  -24.7658  -16.8532
 25L  PCU   P  P     0   1.500  -14.7359  -31.9480  -24.5070
 25L  PCV   P  P     0   1.490  -12.6568  -31.8023  -18.5006
 25L  PCW   P  P     0   1.512  -10.3595  -23.2798  -17.8390
 25L  H2    H  HCR6  0   0.248   -6.6343  -27.3612  -21.8066
 25L  HN6   H  HNH2  0   0.402   -9.8588  -24.4155  -20.8144
 25L  HN6A  H  HNH2  0   0.407  -11.3106  -25.0381  -21.4688
 25L  H8    H  HCR5  0   0.296  -12.4895  -29.2378  -23.5812
 25L  H1'   H  HCH1  0   0.257   -8.9393  -30.6868  -23.6170
 25L  H2'   H  HCH1  0   0.242  -11.7463  -31.4625  -22.7116
 25L  HO2'  H  HOH1  0   0.476   -9.9844  -31.2976  -21.1286
 25L  H3'   H  HCH1  0   0.260  -11.4527  -33.6116  -23.7350
 25L  HO3'  H  HOH1  0   0.455   -9.3559  -34.1356  -24.5489
 25L  H4'   H  HCH1  0   0.266  -10.3474  -32.5549  -26.0381
 25L  H5'   H  HCH2  0   0.265  -12.4766  -31.5166  -26.6006
 25L  H5'A  H  HCH2  0   0.251  -12.6504  -33.1393  -25.9196
 25L  HNAB  H  HNH2  0   0.405   -5.4780  -30.2363  -16.9052
 25L  HNAA  H  HNH2  0   0.413   -6.5907  -29.3073  -15.9657
 25L  HOAK  H  HOH1  0   0.470  -15.4532  -29.2452  -20.3860
 25L  HOAL  H  HOH1  0   0.459  -13.7196  -35.5615  -23.5683
 25L  HOAM  H  HOH1  0   0.514  -14.3275  -23.2977  -16.3778
 25L  HOAN  H  HOH1  0   0.509   -7.4305  -23.0185  -14.6514
 25L  HOAO  H  HOH1  0   0.507  -11.2330  -24.7405  -14.6322
 25L  HOAP  H  HOH1  0   0.509  -15.3644  -29.9697  -23.8031
 25L  HOAQ  H  HOH1  0   0.502  -13.4915  -32.1028  -16.5032
 25L  HOAR  H  HOH1  0   0.514  -11.2963  -21.7224  -19.0248
 25L  HAT   H  HCR6  0   0.254   -7.5222  -31.2055  -20.7683
 25L  HAU   H  HCR6  0   0.252  -19.4915  -32.0772  -24.5275
 25L  HAW   H  HCR5  0   0.299  -11.0901  -27.6736  -16.7924
 25L  HAX   H  HCR5  0   0.301  -15.6144  -31.7804  -19.4525
 25L  HAY   H  HCH2  0   0.280  -14.8175  -25.6162  -19.2908
 25L  HAYA  H  HCH2  0   0.273  -13.2357  -24.8721  -19.5310
 25L  HBA   H  HCH2  0   0.263  -12.1900  -34.7462  -19.4533
 25L  HBAA  H  HCH2  0   0.265  -13.5816  -34.4558  -18.3996
 25L  HCF   H  HCH1  0   0.263  -14.7935  -28.0950  -18.6649
 25L  HCG   H  HCH1  0   0.273  -12.5785  -34.3484  -21.9555
 25L  HCI   H  HCH1  0   0.267  -13.3568  -26.8446  -20.8745
 25L  HCJ   H  HCH1  0   0.282  -14.1120  -35.9271  -20.2663
 25L  HCK   H  HCH1  0   0.291  -12.9746  -29.1618  -17.7799
 25L  HCL   H  HCH1  0   0.293  -14.0611  -32.4771  -21.8595
 25L  HCN   H  HCH1  0   0.275  -11.4006  -29.0060  -20.3671
 25L  HCO   H  HCH1  0   0.273  -16.4427  -34.3737  -22.0949
 25L  NAC   N  NH2   0  -0.816  -19.1355  -28.7502  -21.7482
 25L  NAB   N  NH2   0  -0.814   -6.3849  -29.8124  -16.8098
 25L  HNAC  H  HNH2  0   0.403  -19.7773  -28.2073  -22.3004
 25L  OAE   O  O     0  -0.691  -12.4960  -25.2568  -15.4842
 25L  OAM   O  OH1   0  -0.716  -13.5722  -23.4002  -16.9765
 25L  OBT   O  O2    0  -0.702  -11.4707  -24.4555  -17.7229
 25L  HNAD  H  HNH2  0   0.411  -18.6836  -28.3047  -20.9689

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
 25L  N1   C2    aromatic  1.331  0.020  1.331
 25L  N1   C6    aromatic  1.337  0.020  1.337
 25L  C2   N3    aromatic  1.321  0.020  1.321
 25L  N3   C4    aromatic  1.329  0.020  1.329
 25L  C4   C5    aromatic  1.386  0.020  1.386
 25L  C4   N9    aromatic  1.367  0.020  1.367
 25L  C5   C6    aromatic  1.406  0.020  1.406
 25L  C5   N7    aromatic  1.372  0.020  1.372
 25L  C6   N6    single    1.339  0.020  1.339
 25L  N7   C8    aromatic  1.300  0.020  1.300
 25L  C8   N9    aromatic  1.371  0.020  1.371
 25L  N9   C1'   single    1.440  0.020  1.440
 25L  C1'  C2'   single    1.538  0.020  1.538
 25L  C1'  O4'   single    1.402  0.020  1.402
 25L  C2'  O2'   single    1.387  0.020  1.387
 25L  C2'  C3'   single    1.524  0.020  1.524
 25L  C3'  O3'   single    1.403  0.020  1.403
 25L  C3'  C4'   single    1.537  0.020  1.537
 25L  C4'  O4'   single    1.426  0.020  1.426
 25L  C4'  C5'   single    1.512  0.020  1.512
 25L  C5'  O5'   single    1.430  0.020  1.430
 25L  O5'  PCU   single    1.598  0.020  1.598
 25L  NAB  CBV   single    1.332  0.020  1.332
 25L  NAC  CBW   single    1.334  0.020  1.334
 25L  OAD  PCS   double    1.471  0.020  1.471
 25L  OAE  PCT   double    1.483  0.020  1.483
 25L  OAF  PCU   double    1.471  0.020  1.471
 25L  OAG  PCV   double    1.473  0.020  1.473
 25L  OAH  PCW   double    1.467  0.020  1.467
 25L  OAK  CCF   single    1.393  0.020  1.393
 25L  OAL  CCG   single    1.400  0.020  1.400
 25L  OAM  PCT   single    1.580  0.020  1.580
 25L  OAN  PCS   single    1.582  0.020  1.582
 25L  OAO  PCS   single    1.568  0.020  1.568
 25L  OAP  PCU   single    1.589  0.020  1.589
 25L  OAQ  PCV   single    1.598  0.020  1.598
 25L  OAR  PCW   single    1.576  0.020  1.576
 25L  CAT  NBC   aromatic  1.326  0.020  1.326
 25L  CAT  NBF   aromatic  1.324  0.020  1.324
 25L  CAU  NBD   aromatic  1.329  0.020  1.329
 25L  CAU  NBG   aromatic  1.322  0.020  1.322
 25L  CAW  NBI   aromatic  1.297  0.020  1.297
 25L  CAW  NCQ   aromatic  1.372  0.020  1.372
 25L  CAX  NBJ   aromatic  1.302  0.020  1.302
 25L  CAX  NCR   aromatic  1.363  0.020  1.363
 25L  CAY  OBK   single    1.438  0.020  1.438
 25L  CAY  CCI   single    1.507  0.020  1.507
 25L  CBA  OBM   single    1.426  0.020  1.426
 25L  CBA  CCJ   single    1.512  0.020  1.512
 25L  NBC  CBV   aromatic  1.340  0.020  1.340
 25L  NBD  CBW   aromatic  1.338  0.020  1.338
 25L  NBF  CCB   aromatic  1.330  0.020  1.330
 25L  NBG  CCC   aromatic  1.329  0.020  1.329
 25L  NBI  CBY   aromatic  1.371  0.020  1.371
 25L  NBJ  CBZ   aromatic  1.374  0.020  1.374
 25L  OBK  PCT   single    1.573  0.020  1.573
 25L  OBM  PCV   single    1.592  0.020  1.592
 25L  OBO  CCI   single    1.416  0.020  1.416
 25L  OBO  CCN   single    1.394  0.020  1.394
 25L  OBP  CCJ   single    1.430  0.020  1.430
 25L  OBP  CCO   single    1.393  0.020  1.393
 25L  OBQ  CCK   single    1.411  0.020  1.411
 25L  OBQ  PCV   single    1.597  0.020  1.597
 25L  OBR  CCL   single    1.413  0.020  1.413
 25L  OBR  PCU   single    1.601  0.020  1.601
 25L  OBS  PCS   single    1.656  0.020  1.656
 25L  OBS  PCW   single    1.595  0.020  1.595
 25L  OBT  PCT   single    1.607  0.020  1.607
 25L  OBT  PCW   single    1.622  0.020  1.622
 25L  CBV  CBY   aromatic  1.406  0.020  1.406
 25L  CBW  CBZ   aromatic  1.407  0.020  1.407
 25L  CBY  CCB   aromatic  1.385  0.020  1.385
 25L  CBZ  CCC   aromatic  1.385  0.020  1.385
 25L  CCB  NCQ   aromatic  1.364  0.020  1.364
 25L  CCC  NCR   aromatic  1.368  0.020  1.368
 25L  CCF  CCI   single    1.543  0.020  1.543
 25L  CCF  CCK   single    1.545  0.020  1.545
 25L  CCG  CCJ   single    1.533  0.020  1.533
 25L  CCG  CCL   single    1.527  0.020  1.527
 25L  CCK  CCN   single    1.531  0.020  1.531
 25L  CCL  CCO   single    1.531  0.020  1.531
 25L  CCN  NCQ   single    1.435  0.020  1.435
 25L  CCO  NCR   single    1.442  0.020  1.442
 25L  C2   H2    single    0.930  0.020  1.080
 25L  N6   HN6   single    0.890  0.020  1.040
 25L  N6   HN6A  single    0.890  0.020  1.040
 25L  C8   H8    single    0.930  0.020  1.080
 25L  C1'  H1'   single    0.970  0.020  1.090
 25L  C2'  H2'   single    0.970  0.020  1.090
 25L  O2'  HO2'  single    0.850  0.020  0.980
 25L  C3'  H3'   single    0.970  0.020  1.090
 25L  O3'  HO3'  single    0.850  0.020  0.980
 25L  C4'  H4'   single    0.970  0.020  1.090
 25L  C5'  H5'   single    0.970  0.020  1.090
 25L  C5'  H5'A  single    0.970  0.020  1.090
 25L  NAB  HNAB  single    0.860  0.020  1.020
 25L  NAB  HNAA  single    0.860  0.020  1.020
 25L  NAC  HNAC  single    0.860  0.020  1.020
 25L  NAC  HNAD  single    0.860  0.020  1.020
 25L  OAK  HOAK  single    0.850  0.020  0.980
 25L  OAL  HOAL  single    0.850  0.020  0.980
 25L  OAM  HOAM  single    0.850  0.020  0.980
 25L  OAN  HOAN  single    0.850  0.020  0.980
 25L  OAO  HOAO  single    0.850  0.020  0.980
 25L  OAP  HOAP  single    0.850  0.020  0.980
 25L  OAQ  HOAQ  single    0.850  0.020  0.980
 25L  OAR  HOAR  single    0.850  0.020  0.980
 25L  CAT  HAT   single    0.930  0.020  1.080
 25L  CAU  HAU   single    0.930  0.020  1.080
 25L  CAW  HAW   single    0.930  0.020  1.080
 25L  CAX  HAX   single    0.930  0.020  1.080
 25L  CAY  HAY   single    0.970  0.020  1.090
 25L  CAY  HAYA  single    0.970  0.020  1.090
 25L  CBA  HBA   single    0.970  0.020  1.090
 25L  CBA  HBAA  single    0.970  0.020  1.090
 25L  CCF  HCF   single    0.970  0.020  1.090
 25L  CCG  HCG   single    0.970  0.020  1.090
 25L  CCI  HCI   single    0.970  0.020  1.090
 25L  CCJ  HCJ   single    0.970  0.020  1.090
 25L  CCK  HCK   single    0.970  0.020  1.090
 25L  CCL  HCL   single    0.970  0.020  1.090
 25L  CCN  HCN   single    0.970  0.020  1.090
 25L  CCO  HCO   single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 25L  C6    N1   C2    119.15  3.000
 25L  H2    C2   N3    116.13  3.000
 25L  H2    C2   N1    115.42  3.000
 25L  N3    C2   N1    128.45  3.000
 25L  C4    N3   C2    111.73  3.000
 25L  N9    C4   C5    105.19  3.000
 25L  N9    C4   N3    128.43  3.000
 25L  C5    C4   N3    126.38  3.000
 25L  N7    C5   C6    132.82  3.000
 25L  N7    C5   C4    110.73  3.000
 25L  C6    C5   C4    116.42  3.000
 25L  N6    C6   C5    122.92  3.000
 25L  N6    C6   N1    119.24  3.000
 25L  C5    C6   N1    117.82  3.000
 25L  HN6A  N6   HN6   116.08  3.000
 25L  HN6A  N6   C6    118.77  3.000
 25L  HN6   N6   C6    118.46  3.000
 25L  C8    N7   C5    104.57  3.000
 25L  H8    C8   N9    121.81  3.000
 25L  H8    C8   N7    124.91  3.000
 25L  N9    C8   N7    113.28  3.000
 25L  C1'   N9   C8    127.13  3.000
 25L  C1'   N9   C4    126.63  3.000
 25L  C8    N9   C4    106.23  3.000
 25L  H1'   C1'  O4'   111.92  3.000
 25L  H1'   C1'  C2'   110.15  3.000
 25L  O4'   C1'  C2'   105.67  3.000
 25L  H1'   C1'  N9    106.25  3.000
 25L  O4'   C1'  N9    108.75  3.000
 25L  C2'   C1'  N9    114.21  3.000
 25L  H2'   C2'  C3'   108.08  3.000
 25L  H2'   C2'  O2'   111.41  3.000
 25L  C3'   C2'  O2'   112.48  3.000
 25L  H2'   C2'  C1'   108.45  3.000
 25L  C3'   C2'  C1'   100.49  3.000
 25L  O2'   C2'  C1'   115.23  3.000
 25L  HO2'  O2'  C2'   109.96  3.000
 25L  H3'   C3'  C4'   111.00  3.000
 25L  H3'   C3'  O3'   111.54  3.000
 25L  C4'   C3'  O3'   111.81  3.000
 25L  H3'   C3'  C2'   112.40  3.000
 25L  C4'   C3'  C2'   101.90  3.000
 25L  O3'   C3'  C2'   107.79  3.000
 25L  HO3'  O3'  C3'   108.54  3.000
 25L  H4'   C4'  C5'   106.03  3.000
 25L  H4'   C4'  O4'   109.13  3.000
 25L  C5'   C4'  O4'   110.64  3.000
 25L  H4'   C4'  C3'   109.82  3.000
 25L  C5'   C4'  C3'   114.81  3.000
 25L  O4'   C4'  C3'   106.36  3.000
 25L  C4'   O4'  C1'   110.42  3.000
 25L  H5'A  C5'  H5'   108.08  3.000
 25L  H5'A  C5'  O5'   111.58  3.000
 25L  H5'   C5'  O5'   109.16  3.000
 25L  H5'A  C5'  C4'   108.30  3.000
 25L  H5'   C5'  C4'   110.42  3.000
 25L  O5'   C5'  C4'   109.30  3.000
 25L  PCU   O5'  C5'   122.24  3.000
 25L  HOAK  OAK  CCF   109.86  3.000
 25L  HOAL  OAL  CCG   108.86  3.000
 25L  HOAN  OAN  PCS   114.54  3.000
 25L  HOAO  OAO  PCS   115.48  3.000
 25L  HOAP  OAP  PCU   115.88  3.000
 25L  HOAQ  OAQ  PCV   114.65  3.000
 25L  HOAR  OAR  PCW   114.87  3.000
 25L  HAT   CAT  NBF   115.98  3.000
 25L  HAT   CAT  NBC   115.74  3.000
 25L  NBF   CAT  NBC   128.28  3.000
 25L  HAU   CAU  NBG   116.14  3.000
 25L  HAU   CAU  NBD   115.46  3.000
 25L  NBG   CAU  NBD   128.40  3.000
 25L  HAW   CAW  NCQ   121.81  3.000
 25L  HAW   CAW  NBI   124.95  3.000
 25L  NCQ   CAW  NBI   113.23  3.000
 25L  HAX   CAX  NCR   121.96  3.000
 25L  HAX   CAX  NBJ   124.69  3.000
 25L  NCR   CAX  NBJ   113.32  3.000
 25L  HAYA  CAY  HAY   107.93  3.000
 25L  HAYA  CAY  CCI   110.12  3.000
 25L  HAY   CAY  CCI   109.89  3.000
 25L  HAYA  CAY  OBK   111.59  3.000
 25L  HAY   CAY  OBK   108.46  3.000
 25L  CCI   CAY  OBK   108.82  3.000
 25L  HBAA  CBA  HBA   108.19  3.000
 25L  HBAA  CBA  CCJ   109.47  3.000
 25L  HBA   CBA  CCJ   109.14  3.000
 25L  HBAA  CBA  OBM   111.23  3.000
 25L  HBA   CBA  OBM   109.98  3.000
 25L  CCJ   CBA  OBM   108.79  3.000
 25L  CBV   NBC  CAT   119.10  3.000
 25L  CBW   NBD  CAU   119.27  3.000
 25L  CCB   NBF  CAT   112.16  3.000
 25L  CCC   NBG  CAU   111.60  3.000
 25L  CBY   NBI  CAW   104.51  3.000
 25L  CBZ   NBJ  CAX   104.52  3.000
 25L  PCT   OBK  CAY   122.99  3.000
 25L  PCV   OBM  CBA   123.86  3.000
 25L  CCN   OBO  CCI   109.63  3.000
 25L  CCO   OBP  CCJ   110.69  3.000
 25L  PCV   OBQ  CCK   122.46  3.000
 25L  PCU   OBR  CCL   125.73  3.000
 25L  PCW   OBS  PCS   128.81  3.000
 25L  CBY   CBV  NBC   117.93  3.000
 25L  CBY   CBV  NAB   122.88  3.000
 25L  NBC   CBV  NAB   119.20  3.000
 25L  CBZ   CBW  NBD   117.78  3.000
 25L  CBZ   CBW  NAC   122.95  3.000
 25L  NBD   CBW  NAC   119.26  3.000
 25L  CCB   CBY  CBV   116.60  3.000
 25L  CCB   CBY  NBI   110.82  3.000
 25L  CBV   CBY  NBI   132.57  3.000
 25L  CCC   CBZ  CBW   116.30  3.000
 25L  CCC   CBZ  NBJ   110.54  3.000
 25L  CBW   CBZ  NBJ   133.13  3.000
 25L  NCQ   CCB  CBY   105.18  3.000
 25L  NCQ   CCB  NBF   128.92  3.000
 25L  CBY   CCB  NBF   125.90  3.000
 25L  NCR   CCC  CBZ   105.25  3.000
 25L  NCR   CCC  NBG   128.09  3.000
 25L  CBZ   CCC  NBG   126.64  3.000
 25L  HCF   CCF  CCK   109.10  3.000
 25L  HCF   CCF  CCI   111.42  3.000
 25L  CCK   CCF  CCI   102.69  3.000
 25L  HCF   CCF  OAK   111.17  3.000
 25L  CCK   CCF  OAK   113.85  3.000
 25L  CCI   CCF  OAK   108.33  3.000
 25L  HCG   CCG  CCL   111.76  3.000
 25L  HCG   CCG  CCJ   111.50  3.000
 25L  CCL   CCG  CCJ   101.25  3.000
 25L  HCG   CCG  OAL   111.88  3.000
 25L  CCL   CCG  OAL   111.86  3.000
 25L  CCJ   CCG  OAL   108.06  3.000
 25L  HCI   CCI  CCF   107.42  3.000
 25L  HCI   CCI  OBO   110.00  3.000
 25L  CCF   CCI  OBO   107.84  3.000
 25L  HCI   CCI  CAY   107.31  3.000
 25L  CCF   CCI  CAY   115.37  3.000
 25L  OBO   CCI  CAY   108.84  3.000
 25L  HCJ   CCJ  CCG   109.19  3.000
 25L  HCJ   CCJ  OBP   109.30  3.000
 25L  CCG   CCJ  OBP   106.68  3.000
 25L  HCJ   CCJ  CBA   106.72  3.000
 25L  CCG   CCJ  CBA   114.94  3.000
 25L  OBP   CCJ  CBA   109.94  3.000
 25L  HCK   CCK  CCN   109.93  3.000
 25L  HCK   CCK  CCF   108.93  3.000
 25L  CCN   CCK  CCF   103.65  3.000
 25L  HCK   CCK  OBQ   111.86  3.000
 25L  CCN   CCK  OBQ   111.30  3.000
 25L  CCF   CCK  OBQ   110.85  3.000
 25L  HCL   CCL  CCO   110.43  3.000
 25L  HCL   CCL  CCG   109.33  3.000
 25L  CCO   CCL  CCG   101.53  3.000
 25L  HCL   CCL  OBR   111.84  3.000
 25L  CCO   CCL  OBR   110.56  3.000
 25L  CCG   CCL  OBR   112.71  3.000
 25L  HCN   CCN  NCQ   107.18  3.000
 25L  HCN   CCN  CCK   109.30  3.000
 25L  NCQ   CCN  CCK   114.93  3.000
 25L  HCN   CCN  OBO   112.67  3.000
 25L  NCQ   CCN  OBO   107.92  3.000
 25L  CCK   CCN  OBO   104.96  3.000
 25L  HCO   CCO  NCR   106.97  3.000
 25L  HCO   CCO  CCL   110.07  3.000
 25L  NCR   CCO  CCL   113.10  3.000
 25L  HCO   CCO  OBP   112.33  3.000
 25L  NCR   CCO  OBP   109.32  3.000
 25L  CCL   CCO  OBP   105.15  3.000
 25L  CCN   NCQ  CCB   127.25  3.000
 25L  CCN   NCQ  CAW   126.46  3.000
 25L  CCB   NCQ  CAW   106.25  3.000
 25L  CCO   NCR  CCC   125.52  3.000
 25L  CCO   NCR  CAX   126.69  3.000
 25L  CCC   NCR  CAX   106.36  3.000
 25L  OBS   PCS  OAO   103.02  3.000
 25L  OBS   PCS  OAN   102.30  3.000
 25L  OAO   PCS  OAN    99.64  3.000
 25L  OBS   PCS  OAD   110.69  3.000
 25L  OAO   PCS  OAD   120.26  3.000
 25L  OAN   PCS  OAD   118.44  3.000
 25L  OBT   PCT  OBK   103.24  3.000
 25L  OBT   PCT  OAM   101.42  3.000
 25L  OBK   PCT  OAM   109.05  3.000
 25L  OBT   PCT  OAE   113.77  3.000
 25L  OBK   PCT  OAE   111.04  3.000
 25L  OAM   PCT  OAE   117.09  3.000
 25L  OBR   PCU  OAP   102.12  3.000
 25L  OBR   PCU  OAF   110.65  3.000
 25L  OAP   PCU  OAF   119.31  3.000
 25L  OBR   PCU  O5'   106.38  3.000
 25L  OAP   PCU  O5'   101.37  3.000
 25L  OAF   PCU  O5'   115.45  3.000
 25L  OBQ   PCV  OBM    95.12  3.000
 25L  OBQ   PCV  OAQ   103.96  3.000
 25L  OBM   PCV  OAQ   104.65  3.000
 25L  OBQ   PCV  OAG   117.65  3.000
 25L  OBM   PCV  OAG   117.88  3.000
 25L  OAQ   PCV  OAG   114.86  3.000
 25L  OBT   PCW  OBS   104.01  3.000
 25L  OBT   PCW  OAR   106.22  3.000
 25L  OBS   PCW  OAR    98.46  3.000
 25L  OBT   PCW  OAH   109.44  3.000
 25L  OBS   PCW  OAH   118.43  3.000
 25L  OAR   PCW  OAH   118.63  3.000
 25L  HNAD  NAC  HNAC  118.26  3.000
 25L  HNAD  NAC  CBW   121.18  3.000
 25L  HNAC  NAC  CBW   120.09  3.000
 25L  HNAA  NAB  HNAB  118.43  3.000
 25L  HNAA  NAB  CBV   121.18  3.000
 25L  HNAB  NAB  CBV   120.35  3.000
 25L  HOAM  OAM  PCT   115.51  3.000
 25L  PCW   OBT  PCT   137.69  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
 25L  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 25L  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 25L  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 25L  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 25L  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 25L  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 25L  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 25L  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 25L  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 25L  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 25L  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 25L  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 25L  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 25L  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 25L  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 25L  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 25L  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 25L  CONST_18  CBY   CBV  NBC  CAT     0.00   0.0  0
 25L  CONST_19  CBY   CCB  NBF  CAT     0.00   0.0  0
 25L  CONST_20  NCQ   CCB  NBF  CAT   180.00   0.0  0
 25L  CONST_21  CBZ   CBW  NBD  CAU     0.00   0.0  0
 25L  CONST_22  CBZ   CCC  NBG  CAU     0.00   0.0  0
 25L  CONST_23  NCR   CCC  NBG  CAU   180.00   0.0  0
 25L  CONST_24  CBV   CBY  NBI  CAW   180.00   0.0  0
 25L  CONST_25  CCB   CBY  NBI  CAW     0.00   0.0  0
 25L  CONST_26  NBF   CCB  NCQ  CAW   180.00   0.0  0
 25L  CONST_27  CBY   CCB  NCQ  CAW     0.00   0.0  0
 25L  CONST_28  CBW   CBZ  NBJ  CAX   180.00   0.0  0
 25L  CONST_29  CCC   CBZ  NBJ  CAX     0.00   0.0  0
 25L  CONST_30  NBG   CCC  NCR  CAX   180.00   0.0  0
 25L  CONST_31  CBZ   CCC  NCR  CAX     0.00   0.0  0
 25L  CONST_32  CCB   NBF  CAT  NBC     0.00   0.0  0
 25L  CONST_33  NBI   CBY  CBV  NBC   180.00   0.0  0
 25L  CONST_34  CCB   CBY  CBV  NBC     0.00   0.0  0
 25L  CONST_35  CCC   NBG  CAU  NBD     0.00   0.0  0
 25L  CONST_36  NBJ   CBZ  CBW  NBD   180.00   0.0  0
 25L  CONST_37  CCC   CBZ  CBW  NBD     0.00   0.0  0
 25L  CONST_38  CBV   NBC  CAT  NBF     0.00   0.0  0
 25L  CONST_39  NBI   CBY  CCB  NBF   180.00   0.0  0
 25L  CONST_40  CBV   CBY  CCB  NBF     0.00   0.0  0
 25L  CONST_41  CBW   NBD  CAU  NBG     0.00   0.0  0
 25L  CONST_42  NBJ   CBZ  CCC  NBG   180.00   0.0  0
 25L  CONST_43  CBW   CBZ  CCC  NBG     0.00   0.0  0
 25L  CONST_44  CCB   NCQ  CAW  NBI     0.00   0.0  0
 25L  CONST_45  NCQ   CCB  CBY  NBI     0.00   0.0  0
 25L  CONST_46  CCC   NCR  CAX  NBJ     0.00   0.0  0
 25L  CONST_47  NCR   CCC  CBZ  NBJ     0.00   0.0  0
 25L  CONST_48  NCQ   CCB  CBY  CBV   180.00   0.0  0
 25L  CONST_49  NCR   CCC  CBZ  CBW   180.00   0.0  0
 25L  CONST_50  NCQ   CAW  NBI  CBY     0.00   0.0  0
 25L  CONST_51  NCR   CAX  NBJ  CBZ     0.00   0.0  0
 25L  CONST_52  C1'   N9   C4   N3      0.00   0.0  0
 25L  CONST_53  C1'   N9   C4   C5    180.00   0.0  0
 25L  CONST_54  C1'   N9   C8   N7    180.00   0.0  0
 25L  CONST_55  CCN   NCQ  CCB  NBF     0.00   0.0  0
 25L  CONST_56  CCO   NCR  CCC  NBG     0.00   0.0  0
 25L  CONST_57  CCN   NCQ  CAW  NBI   180.00   0.0  0
 25L  CONST_58  CCO   NCR  CAX  NBJ   180.00   0.0  0
 25L  CONST_59  CCN   NCQ  CCB  CBY   180.00   0.0  0
 25L  CONST_60  CCO   NCR  CCC  CBZ   180.00   0.0  0
 25L  CONST_61  N6    C6   N1   C2    180.00   0.0  0
 25L  CONST_62  N6    C6   C5   C4    180.00   0.0  0
 25L  CONST_63  N7    C5   C6   N6      0.00   0.0  0
 25L  CONST_64  CAT   NBC  CBV  NAB   180.00   0.0  0
 25L  CONST_65  NBI   CBY  CBV  NAB     0.00   0.0  0
 25L  CONST_66  CCB   CBY  CBV  NAB   180.00   0.0  0
 25L  CONST_67  CAU   NBD  CBW  NAC   180.00   0.0  0
 25L  CONST_68  NBJ   CBZ  CBW  NAC     0.00   0.0  0
 25L  CONST_69  CCC   CBZ  CBW  NAC   180.00   0.0  0
 25L  CONST_70  H2    C2   N3   C4    180.00   0.0  0
 25L  CONST_71  H8    C8   N9   C4    180.00   0.0  0
 25L  CONST_72  H8    C8   N7   C5    180.00   0.0  0
 25L  CONST_73  H2    C2   N1   C6    180.00   0.0  0
 25L  CONST_74  H8    C8   N9   C1'     0.00   0.0  0
 25L  CONST_75  HAT   CAT  NBC  CBV   180.00   0.0  0
 25L  CONST_76  HAU   CAU  NBD  CBW   180.00   0.0  0
 25L  CONST_77  HAW   CAW  NBI  CBY   180.00   0.0  0
 25L  CONST_78  HAX   CAX  NBJ  CBZ   180.00   0.0  0
 25L  CONST_79  HAT   CAT  NBF  CCB   180.00   0.0  0
 25L  CONST_80  HAW   CAW  NCQ  CCB   180.00   0.0  0
 25L  CONST_81  HAU   CAU  NBG  CCC   180.00   0.0  0
 25L  CONST_82  HAX   CAX  NCR  CCC   180.00   0.0  0
 25L  CONST_83  HAW   CAW  NCQ  CCN     0.00   0.0  0
 25L  CONST_84  HAX   CAX  NCR  CCO     0.00   0.0  0
 25L  CONST_86  HN6A  N6   C6   N1    180.00   0.0  0
 25L  CONST_88  HN6A  N6   C6   C5      0.00   0.0  0
 25L  CONST_89  HNAB  NAB  CBV  NBC     0.00   0.0  0
 25L  CONST_90  HNAA  NAB  CBV  NBC   180.00   0.0  0
 25L  CONST_91  HNAC  NAC  CBW  NBD     0.00   0.0  0
 25L  CONST_92  HNAD  NAC  CBW  NBD   180.00   0.0  0
 25L  CONST_93  HNAB  NAB  CBV  CBY   180.00   0.0  0
 25L  CONST_94  HNAA  NAB  CBV  CBY     0.00   0.0  0
 25L  CONST_95  HNAC  NAC  CBW  CBZ   180.00   0.0  0
 25L  CONST_96  HNAD  NAC  CBW  CBZ     0.00   0.0  0
 25L  Var_01    PCU   O5'  C5'  C4'  -152.95  30.0  3
 25L  Var_02    CCL   OBR  PCU  O5'    73.58  30.0  1
 25L  Var_03    CCL   OBR  PCU  OAF  -160.31  30.0  1
 25L  Var_04    CCK   OBQ  PCV  OAG   -51.81  30.0  3
 25L  Var_05    CCL   OBR  PCU  OAP   -32.28  30.0  1
 25L  Var_06    CCK   OBQ  PCV  OAQ    76.46  30.0  3
 25L  Var_07    CCK   OBQ  PCV  OBM  -177.05  30.0  3
 25L  Var_08    PCT   OBK  CAY  CCI   128.73  30.0  3
 25L  Var_09    PCV   OBM  CBA  CCJ   155.25  30.0  3
 25L  Var_10    OAF   PCU  O5'  C5'   -38.75  30.0  3
 25L  Var_11    OAP   PCU  O5'  C5'  -169.19  30.0  3
 25L  Var_12    OBR   PCU  O5'  C5'    84.41  30.0  3
 25L  Var_13    PCW   OBS  PCS  OAD    21.87  30.0  2
 25L  Var_14    CAY   OBK  PCT  OAE  -170.11  30.0  2
 25L  Var_15    PCW   OBT  PCT  OAE   -78.18  30.0  2
 25L  Var_16    CBA   OBM  PCV  OAG    70.40  30.0  1
 25L  Var_17    PCS   OBS  PCW  OAH   -61.43  30.0  2
 25L  Var_18    PCT   OBT  PCW  OAH   175.75  30.0  1
 25L  Var_19    CAY   OBK  PCT  OAM    59.42  30.0  2
 25L  Var_20    PCW   OBT  PCT  OAM    48.45  30.0  2
 25L  Var_21    PCW   OBS  PCS  OAN   148.98  30.0  2
 25L  Var_22    PCW   OBS  PCS  OAO  -107.94  30.0  2
 25L  Var_23    CBA   OBM  PCV  OAQ   -58.64  30.0  1
 25L  Var_24    PCS   OBS  PCW  OAR   169.42  30.0  2
 25L  Var_25    PCT   OBT  PCW  OAR   -55.06  30.0  1
 25L  Var_26    OBT   PCT  OBK  CAY   -47.82  30.0  3
 25L  Var_27    OBQ   PCV  OBM  CBA  -164.53  30.0  3
 25L  Var_28    PCW   OBT  PCT  OBK   161.38  30.0  2
 25L  Var_29    PCT   OBT  PCW  OBS    48.27  30.0  1
 25L  Var_30    PCS   OBS  PCW  OBT    60.26  30.0  2
 25L  Var_31    HAY   CAY  OBK  PCT  -111.75  30.0  1
 25L  Var_32    HAYA  CAY  OBK  PCT     7.02  30.0  1
 25L  Var_33    H5'   C5'  O5'  PCU    86.19  30.0  2
 25L  Var_34    H5'A  C5'  O5'  PCU   -33.20  30.0  2
 25L  Var_35    HBA   CBA  OBM  PCV   -85.26  30.0  2
 25L  Var_36    HBAA  CBA  OBM  PCV    34.58  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 25L  chir_01  C1'  N9   C2'  O4'  negativ
 25L  chir_02  C2'  O2'  C3'  C1'  positiv
 25L  chir_03  C3'  O3'  C4'  C2'  positiv
 25L  chir_04  C4'  O4'  C3'  C5'  negativ
 25L  chir_05  CCF  OAK  CCI  CCK  positiv
 25L  chir_06  CCG  OAL  CCJ  CCL  positiv
 25L  chir_07  CCI  CAY  OBO  CCF  negativ
 25L  chir_08  CCJ  CBA  OBP  CCG  negativ
 25L  chir_09  CCK  OBQ  CCF  CCN  positiv
 25L  chir_10  CCL  OBR  CCG  CCO  positiv
 25L  chir_11  CCN  OBO  CCK  NCQ  positiv
 25L  chir_12  CCO  OBP  CCL  NCR  positiv
 25L  chir_13  PCT  OAM  OBK  OBT  both
 25L  chir_14  PCU  OAF  OAP  OBR  both
 25L  chir_15  PCV  OAQ  OBM  OBQ  both
 25L  chir_16  PCW  OAR  OBS  OBT  both

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
 25L  plan-1  C6    0.020
 25L  plan-1  N6    0.020
 25L  plan-1  HN6   0.020
 25L  plan-1  HN6A  0.020
 25L  plan-2  N1    0.020
 25L  plan-2  C2    0.020
 25L  plan-2  N3    0.020
 25L  plan-2  C4    0.020
 25L  plan-2  C5    0.020
 25L  plan-2  C6    0.020
 25L  plan-2  N6    0.020
 25L  plan-2  N7    0.020
 25L  plan-2  C8    0.020
 25L  plan-2  N9    0.020
 25L  plan-2  C1'   0.020
 25L  plan-2  H2    0.020
 25L  plan-2  H8    0.020
 25L  plan-3  CAT   0.020
 25L  plan-3  CAW   0.020
 25L  plan-3  NBC   0.020
 25L  plan-3  NBF   0.020
 25L  plan-3  NBI   0.020
 25L  plan-3  CBV   0.020
 25L  plan-3  CBY   0.020
 25L  plan-3  CCB   0.020
 25L  plan-3  CCN   0.020
 25L  plan-3  NCQ   0.020
 25L  plan-3  HAT   0.020
 25L  plan-3  HAW   0.020
 25L  plan-3  NAB   0.020
 25L  plan-4  CAU   0.020
 25L  plan-4  CAX   0.020
 25L  plan-4  NBD   0.020
 25L  plan-4  NBG   0.020
 25L  plan-4  NBJ   0.020
 25L  plan-4  CBW   0.020
 25L  plan-4  CBZ   0.020
 25L  plan-4  CCC   0.020
 25L  plan-4  CCO   0.020
 25L  plan-4  NCR   0.020
 25L  plan-4  HAU   0.020
 25L  plan-4  HAX   0.020
 25L  plan-4  NAC   0.020
 25L  plan-5  CBW   0.020
 25L  plan-5  NAC   0.020
 25L  plan-5  HNAC  0.020
 25L  plan-5  HNAD  0.020
 25L  plan-6  CBV   0.020
 25L  plan-6  HNAB  0.020
 25L  plan-6  HNAA  0.020
 25L  plan-6  NAB   0.020

