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
 NDP  NDP  '[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  74  48  .  2014-02-21  2014-02-21  
;
  electronic Ligand Builder and Optimisation Workbench (eLBOW)
    Quantum optimisation: True
    Method: uhf
    SMILES string: NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  Restraints Editor Exclusively Ligands (REEL)
  Neutron distances added
;

data_comp_NDP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 NDP  PA    P  P      2.288   0.0024  -0.0743   0.0965
 NDP  O1A   O  O     -1.065   1.4767   0.0156  -0.0925
 NDP  O2A   O  OP    -1.071  -0.6191  -0.0371   1.4621
 NDP  O5B   O  O2    -0.676  -0.5620  -1.3728  -0.7312
 NDP  C5B   C  CH2    0.016  -0.0016  -2.4574  -0.0700
 NDP  C4B   C  CR15   0.044  -0.5046  -3.7191  -0.7201
 NDP  O4B   O  O     -0.301  -0.0348  -3.7854  -2.0530
 NDP  C3B   C  CR15  -0.036   0.0520  -4.9158   0.0887
 NDP  O3B   O  OH1   -0.286  -0.9978  -5.6996   0.5583
 NDP  C2B   C  CR15   0.199   0.8497  -5.7178  -0.9740
 NDP  O2B   O  O2    -0.671   0.6618  -7.0329  -0.9066
 NDP  C1B   C  CR15   0.156   0.2228  -5.1511  -2.3025
 NDP  N9A   N  NR5   -0.224   1.1573  -5.2336  -3.4344
 NDP  C8A   C  CR15    0.15   2.2010  -4.3498  -3.7629
 NDP  N7A   N  N     -0.316   2.9190  -4.7442  -4.8343
 NDP  C5A   C  CR56   -0.22   2.3530  -5.9855  -5.1749
 NDP  C6A   C  CR6    0.333   2.6550  -6.9080  -6.1902
 NDP  N6A   N  NH2    -0.44   3.6440  -6.6291  -7.1101
 NDP  N1A   N  N     -0.464   1.9407  -8.0654  -6.3412
 NDP  C2A   C  CR16   0.152   0.9322  -8.2459  -5.4198
 NDP  N3A   N  N     -0.279   0.5062  -7.4576  -4.4179
 NDP  C4A   C  CR56   0.279   1.2798  -6.3234  -4.2845
 NDP  O3    O  O2    -1.076  -0.4818   1.2955  -0.6669
 NDP  PN    P  P      2.327   0.1336   2.5287   0.1169
 NDP  O1N   O  O     -1.075  -0.5420   2.6314   1.4269
 NDP  O2N   O  OP    -1.065   1.6246   2.6997  -0.0716
 NDP  O5D   O  O2    -0.695  -0.4581   3.9868  -0.6657
 NDP  C5D   C  CH2    0.072   0.0254   5.0160   0.0947
 NDP  C4D   C  CH1    0.072  -0.3827   6.3192  -0.5520
 NDP  O4D   O  O2    -0.242  -1.7954   6.4527  -0.5125
 NDP  C3D   C  CH1   -0.025   0.1510   7.4838   0.3209
 NDP  O3D   O  OH1   -0.286   1.3157   7.9688  -0.2599
 NDP  C2D   C  CH1   -0.058  -0.9875   8.5267   0.2548
 NDP  O2D   O  OH1   -0.313  -0.6049   9.7095  -0.3685
 NDP  C1D   C  CH1    0.238  -2.0440   7.8256  -0.6543
 NDP  N1N   N  NR6   -0.313  -3.3911   8.1162  -0.1550
 NDP  C2N   C  CR16   0.219  -4.3071   8.7077  -0.9914
 NDP  C3N   C  CR6   -0.403  -5.6233   8.7248  -0.6615
 NDP  C7N   C  C      0.459  -6.5101   9.4016  -1.5899
 NDP  O7N   O  O     -0.461  -6.1389   9.9921  -2.6120
 NDP  N7N   N  NH2   -0.485  -7.8585   9.3849  -1.2828
 NDP  C4N   C  C      0.062  -6.1432   8.0365   0.5496
 NDP  C5N   C  CR16  -0.257  -5.0568   7.7511   1.5195
 NDP  C6N   C  CR16   0.093  -3.7705   7.7590   1.1544
 NDP  P2B   P  P      2.291   2.2568  -7.9307  -0.8160
 NDP  O1X   O  O     -1.169   2.7754  -7.2373   0.4056
 NDP  O2X   O  OP    -1.175   1.8371  -9.3973  -0.6729
 NDP  O3X   O  OP    -1.175   2.8079  -7.4970  -2.1458
 NDP  H51A  H  HCH2   0.079   1.1181  -2.4072  -0.0513
 NDP  H52A  H  HCH2   0.039  -0.3351  -2.4467   1.0051
 NDP  H4B   H  HCR5   0.051  -1.6207  -3.7108  -0.7506
 NDP  H3B   H  HCR5   0.076   0.7482  -4.5984   0.9111
 NDP  HO3A  H  HOH1   0.144  -1.4208  -5.1813   1.2416
 NDP  H2B   H  HCR5   0.064   1.9205  -5.3622  -0.9355
 NDP  H1B   H  HCR5   0.082  -0.7110  -5.6918  -2.5900
 NDP  H8A   H  HCR5   0.177   2.3655  -3.4283  -3.1981
 NDP  H61A  H  HNH2   0.195   3.8788  -7.3129  -7.7922
 NDP  H62A  H  HNH2    0.23   4.2097  -5.8220  -6.9862
 NDP  H2A   H  HCR6   0.111   0.3925  -9.1894  -5.5429
 NDP  H51N  H  HCH2   0.054   1.1488   4.9850   0.1218
 NDP  H52N  H  HCH2   0.047  -0.2910   4.9547   1.1674
 NDP  H4D   H  HCH1   0.094  -0.0060   6.3572  -1.6019
 NDP  H3D   H  HCH1   0.087   0.3066   7.1390   1.3767
 NDP  HO3N  H  HOH1   0.162   1.6153   8.6764   0.3120
 NDP  H2D   H  HCH1   0.061  -1.4082   8.7234   1.2730
 NDP  HO2N  H  HOH1   0.181   0.1158  10.0562   0.1596
 NDP  H1D   H  HCH1   0.091  -1.9699   8.1200  -1.7353
 NDP  H2N   H  HCR6   0.134  -3.9354   9.2137  -1.8964
 NDP  H71N  H  HNH2   0.201  -8.5072   9.8307  -1.8894
 NDP  H72N  H  HNH2   0.216  -8.2077   8.9102  -0.4799
 NDP  H41N  H  H      0.013  -6.9232   8.6544   1.0477
 NDP  H42N  H  H      0.046  -6.6427   7.0870   0.2563
 NDP  H5N   H  HCR6   0.107  -5.3222   7.4956   2.5422
 NDP  H6N   H  HCR6   0.129  -2.9598   7.5454   1.8594

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
 NDP  PA   O1A   deloc     1.489  0.018  1.489
 NDP  PA   O2A   deloc     1.501  0.016  1.501
 NDP  PA   O5B   single    1.640  0.028  1.640
 NDP  PA   O3    single    1.641  0.028  1.641
 NDP  O5B  C5B   single    1.388  0.033  1.388
 NDP  C5B  C4B   single    1.506  0.033  1.506
 NDP  C5B  H51A  single    0.970  0.039  1.090
 NDP  C5B  H52A  single    0.970   0.04  1.090
 NDP  C4B  O4B   single    1.415  0.035  1.415
 NDP  C4B  C3B   single    1.548  0.036  1.548
 NDP  C4B  H4B   single    0.970  0.039  1.090
 NDP  O4B  C1B   single    1.412  0.034  1.412
 NDP  C3B  O3B   single    1.392  0.033  1.392
 NDP  C3B  C2B   single    1.552  0.035  1.552
 NDP  C3B  H3B   single    0.970  0.039  1.090
 NDP  O3B  HO3A  single    0.850  0.035  0.980
 NDP  C2B  O2B   single    1.330  0.029  1.330
 NDP  C2B  C1B   single    1.575  0.037  1.575
 NDP  C2B  H2B   single    0.970   0.04  1.090
 NDP  O2B  P2B   single    1.833  0.038  1.833
 NDP  C1B  N9A   single    1.470  0.034  1.470
 NDP  C1B  H1B   single    0.970  0.039  1.090
 NDP  N9A  C8A   aromatic  1.407  0.031  1.407
 NDP  N9A  C4A   aromatic  1.388   0.03  1.388
 NDP  C8A  N7A   aromatic  1.349  0.028  1.349
 NDP  C8A  H8A   single    0.930  0.034  1.080
 NDP  N7A  C5A   aromatic  1.406  0.031  1.406
 NDP  C5A  C6A   aromatic  1.405  0.026  1.405
 NDP  C5A  C4A   aromatic  1.435  0.029  1.435
 NDP  C6A  N6A   single    1.379   0.03  1.379
 NDP  C6A  N1A   aromatic  1.368  0.029  1.368
 NDP  N6A  H61A  single    0.860  0.034  1.020
 NDP  N6A  H62A  single    0.860  0.035  1.020
 NDP  N1A  C2A   aromatic  1.378   0.03  1.378
 NDP  C2A  N3A   aromatic  1.344  0.028  1.344
 NDP  C2A  H2A   single    0.930  0.037  1.080
 NDP  N3A  C4A   aromatic  1.379   0.03  1.379
 NDP  O3   PN    single    1.586  0.025  1.586
 NDP  PN   O1N   deloc     1.477   0.01  1.477
 NDP  PN   O2N   deloc     1.513   0.01  1.513
 NDP  PN   O5D   single    1.757  0.035  1.757
 NDP  O5D  C5D   single    1.368  0.032  1.368
 NDP  C5D  C4D   single    1.511  0.034  1.511
 NDP  C5D  H51N  single    0.970  0.039  1.090
 NDP  C5D  H52N  single    0.970  0.039  1.090
 NDP  C4D  O4D   single    1.419  0.035  1.419
 NDP  C4D  C3D   single    1.550  0.036  1.550
 NDP  C4D  H4D   single    0.970  0.039  1.090
 NDP  O4D  C1D   single    1.402  0.034  1.402
 NDP  C3D  O3D   single    1.389  0.033  1.389
 NDP  C3D  C2D   single    1.545  0.036  1.545
 NDP  C3D  H3D   single    0.970  0.039  1.090
 NDP  O3D  HO3N  single    0.850  0.035  0.980
 NDP  C2D  O2D   single    1.391  0.033  1.391
 NDP  C2D  C1D   single    1.560  0.037  1.560
 NDP  C2D  H2D   single    0.970  0.039  1.090
 NDP  O2D  HO2N  single    0.850  0.035  0.980
 NDP  C1D  N1N   single    1.466  0.035  1.466
 NDP  C1D  H1D   single    0.970  0.039  1.090
 NDP  N1N  C2N   single    1.374  0.029  1.374
 NDP  N1N  C6N   single    1.409  0.032  1.409
 NDP  C2N  C3N   double    1.357  0.025  1.357
 NDP  C2N  H2N   single    0.930  0.038  1.080
 NDP  C3N  C7N   single    1.451   0.03  1.451
 NDP  C3N  C4N   single    1.487  0.032  1.487
 NDP  C7N  O7N   double    1.237  0.024  1.237
 NDP  C7N  N7N   single    1.383   0.03  1.383
 NDP  N7N  H71N  single    0.860  0.035  1.020
 NDP  N7N  H72N  single    0.860  0.035  1.020
 NDP  C4N  C5N   single    1.484  0.032  1.484
 NDP  C4N  H41N  single    0.970  0.039  1.090
 NDP  C4N  H42N  single    0.970  0.039  1.090
 NDP  C5N  C6N   double    1.337  0.024  1.337
 NDP  C5N  H5N   single    0.930  0.037  1.080
 NDP  C6N  H6N   single    0.930  0.037  1.080
 NDP  P2B  O1X   deloc     1.497  0.012  1.497
 NDP  P2B  O2X   deloc     1.532   0.01  1.532
 NDP  P2B  O3X   deloc     1.503  0.016  1.503

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
 NDP  O3    PA   O5B   108.94  2.487
 NDP  O3    PA   O2A   106.28  2.675
 NDP  O5B   PA   O2A   109.65  2.408
 NDP  O3    PA   O1A   100.52  2.436
 NDP  O5B   PA   O1A   108.93   2.42
 NDP  O2A   PA   O1A   121.60  2.277
 NDP  C5B   O5B  PA    103.84  1.915
 NDP  H52A  C5B  H51A  106.24  2.993
 NDP  H52A  C5B  C4B   108.74  2.418
 NDP  H51A  C5B  C4B   112.23  2.594
 NDP  H52A  C5B  O5B   109.14  2.726
 NDP  H51A  C5B  O5B   112.10  2.453
 NDP  C4B   C5B  O5B   108.31  2.463
 NDP  H4B   C4B  C3B   112.30  2.074
 NDP  H4B   C4B  O4B   107.85  2.338
 NDP  C3B   C4B  O4B   109.67  2.338
 NDP  H4B   C4B  C5B   109.84  2.411
 NDP  C3B   C4B  C5B   107.58  2.736
 NDP  O4B   C4B  C5B   109.58  2.469
 NDP  C1B   O4B  C4B   105.81  2.334
 NDP  H3B   C3B  C2B   109.19  2.401
 NDP  H3B   C3B  O3B   112.31  2.432
 NDP  C2B   C3B  O3B   109.13  2.407
 NDP  H3B   C3B  C4B   112.77   2.28
 NDP  C2B   C3B  C4B   103.09  2.315
 NDP  O3B   C3B  C4B   109.91  2.358
 NDP  HO3A  O3B  C3B   105.63  1.485
 NDP  H2B   C2B  C1B   107.04  2.723
 NDP  H2B   C2B  O2B   116.34  2.723
 NDP  C1B   C2B  O2B   110.02  2.451
 NDP  H2B   C2B  C3B   107.54  2.338
 NDP  C1B   C2B  C3B   100.78  2.109
 NDP  O2B   C2B  C3B   113.81  1.539
 NDP  P2B   O2B  C2B   111.34  2.676
 NDP  H1B   C1B  N9A   107.83  2.264
 NDP  H1B   C1B  C2B   112.07  2.464
 NDP  N9A   C1B  C2B   112.10  2.493
 NDP  H1B   C1B  O4B   111.18  1.958
 NDP  N9A   C1B  O4B   107.84  2.289
 NDP  C2B   C1B  O4B   105.76  2.394
 NDP  C4A   N9A  C8A   106.55  2.299
 NDP  C4A   N9A  C1B   124.88  2.259
 NDP  C8A   N9A  C1B   128.04  2.412
 NDP  H8A   C8A  N7A   125.23  1.827
 NDP  H8A   C8A  N9A   121.37  2.377
 NDP  N7A   C8A  N9A   113.38   2.35
 NDP  C5A   N7A  C8A   103.67  1.861
 NDP  C4A   C5A  C6A   117.05  2.653
 NDP  C4A   C5A  N7A   111.02  1.916
 NDP  C6A   C5A  N7A   131.94  1.783
 NDP  N1A   C6A  N6A   118.15   2.71
 NDP  N1A   C6A  C5A   121.54  2.725
 NDP  N6A   C6A  C5A   120.23  2.723
 NDP  H62A  N6A  H61A  120.66  2.993
 NDP  H62A  N6A  C6A   119.31  2.641
 NDP  H61A  N6A  C6A   119.21  2.658
 NDP  C2A   N1A  C6A   114.77  2.645
 NDP  H2A   C2A  N3A   115.68   2.65
 NDP  H2A   C2A  N1A   113.51  2.759
 NDP  N3A   C2A  N1A   130.81  2.694
 NDP  C4A   N3A  C2A   112.12   2.76
 NDP  N3A   C4A  C5A   123.58   2.76
 NDP  N3A   C4A  N9A   130.96  2.278
 NDP  C5A   C4A  N9A   105.15  2.224
 NDP  PN    O3   PA    107.74  1.954
 NDP  O5D   PN   O2N   100.52  1.911
 NDP  O5D   PN   O1N   100.56  2.667
 NDP  O2N   PN   O1N   123.60  2.635
 NDP  O5D   PN   O3    107.13   2.66
 NDP  O2N   PN   O3    114.13  2.665
 NDP  O1N   PN   O3    108.36  2.643
 NDP  C5D   O5D  PN    104.93  2.659
 NDP  H52N  C5D  H51N  104.94  2.967
 NDP  H52N  C5D  C4D   112.38  2.738
 NDP  H51N  C5D  C4D   107.70  2.466
 NDP  H52N  C5D  O5D   113.04  2.678
 NDP  H51N  C5D  O5D   110.23  2.097
 NDP  C4D   C5D  O5D   108.39  1.974
 NDP  H4D   C4D  C3D   112.82  2.404
 NDP  H4D   C4D  O4D   111.03   2.45
 NDP  C3D   C4D  O4D   104.85  2.694
 NDP  H4D   C4D  C5D   109.93   2.71
 NDP  C3D   C4D  C5D   108.30  2.421
 NDP  O4D   C4D  C5D   109.76   2.68
 NDP  C1D   O4D  C4D   105.41  2.706
 NDP  H3D   C3D  C2D   110.49  2.255
 NDP  H3D   C3D  O3D   112.63  2.319
 NDP  C2D   C3D  O3D   111.36   2.34
 NDP  H3D   C3D  C4D   110.29  2.444
 NDP  C2D   C3D  C4D   103.25  2.703
 NDP  O3D   C3D  C4D   108.39  2.385
 NDP  HO3N  O3D  C3D   105.70  2.727
 NDP  H2D   C2D  C1D   110.77   1.73
 NDP  H2D   C2D  O2D   111.20  1.763
 NDP  C1D   C2D  O2D   107.90  1.907
 NDP  H2D   C2D  C3D   110.89  2.612
 NDP  C1D   C2D  C3D   102.74  2.354
 NDP  O2D   C2D  C3D   112.98  2.318
 NDP  HO2N  O2D  C2D   105.52  2.318
 NDP  H1D   C1D  N1N   109.67  2.436
 NDP  H1D   C1D  C2D   113.48  2.621
 NDP  N1N   C1D  C2D   109.56  2.334
 NDP  H1D   C1D  O4D   110.01   2.73
 NDP  N1N   C1D  O4D   108.82  2.428
 NDP  C2D   C1D  O4D   105.13  2.717
 NDP  C6N   N1N  C2N   119.68  2.442
 NDP  C6N   N1N  C1D   120.91  2.679
 NDP  C2N   N1N  C1D   119.38  2.681
 NDP  H2N   C2N  C3N   121.42  2.707
 NDP  H2N   C2N  N1N   118.22  2.472
 NDP  C3N   C2N  N1N   120.26   2.71
 NDP  C4N   C3N  C7N   121.56  2.732
 NDP  C4N   C3N  C2N   122.09  2.448
 NDP  C7N   C3N  C2N   116.29  2.706
 NDP  N7N   C7N  O7N   118.79  2.319
 NDP  N7N   C7N  C3N   116.62  2.717
 NDP  O7N   C7N  C3N   124.59  2.465
 NDP  H72N  N7N  H71N  118.49    3.0
 NDP  H72N  N7N  C7N   121.78  2.558
 NDP  H71N  N7N  C7N   119.70  2.277
 NDP  H42N  C4N  H41N  106.10  2.978
 NDP  H42N  C4N  C5N   109.69  2.655
 NDP  H41N  C4N  C5N   109.11  2.656
 NDP  H42N  C4N  C3N   109.72  2.436
 NDP  H41N  C4N  C3N   110.65  2.715
 NDP  C5N   C4N  C3N   111.43  2.457
 NDP  H5N   C5N  C6N   119.54  2.536
 NDP  H5N   C5N  C4N   118.78  2.251
 NDP  C6N   C5N  C4N   121.64  2.305
 NDP  H6N   C6N  C5N   122.35  2.541
 NDP  H6N   C6N  N1N   116.63  2.667
 NDP  C5N   C6N  N1N   120.94  2.723
 NDP  O3X   P2B  O2X   117.33  1.479
 NDP  O3X   P2B  O1X   117.46  1.166
 NDP  O2X   P2B  O1X   117.51  1.695
 NDP  O3X   P2B  O2B    97.70  2.449
 NDP  O2X   P2B  O2B   103.60  2.734
 NDP  O1X   P2B  O2B    96.60  2.479

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
 NDP  CONST_01  C5A   N7A  C8A  N9A    -3.12   0.0  0
 NDP  CONST_02  N7A   C5A  C4A  N9A     2.90   0.0  0
 NDP  CONST_03  C6A   C5A  C4A  N9A  -177.41   0.0  0
 NDP  CONST_04  C2A   N3A  C4A  N9A   176.69   0.0  0
 NDP  CONST_05  C5A   C4A  N9A  C8A    -4.54   0.0  0
 NDP  CONST_06  N3A   C4A  N9A  C8A  -178.12   0.0  0
 NDP  CONST_07  C6A   C5A  N7A  C8A  -179.57   0.0  0
 NDP  CONST_08  C4A   C5A  N7A  C8A     0.07   0.0  0
 NDP  CONST_09  C4A   N9A  C8A  N7A     5.05   0.0  0
 NDP  CONST_10  N1A   C6A  C5A  N7A  -179.10   0.0  0
 NDP  CONST_11  N3A   C4A  C5A  N7A   177.08   0.0  0
 NDP  CONST_12  C2A   N1A  C6A  C5A    -0.66   0.0  0
 NDP  CONST_13  C2A   N3A  C4A  C5A     4.13   0.0  0
 NDP  CONST_14  N3A   C4A  C5A  C6A    -3.22   0.0  0
 NDP  CONST_15  N3A   C2A  N1A  C6A     2.12   0.0  0
 NDP  CONST_16  C4A   C5A  C6A  N1A     1.28   0.0  0
 NDP  CONST_17  C4A   N3A  C2A  N1A    -3.75   0.0  0
 NDP  CONST_18  N7A   C8A  N9A  C1B   177.00   0.0  0
 NDP  CONST_19  C5A   C4A  N9A  C1B  -176.81   0.0  0
 NDP  CONST_20  N3A   C4A  N9A  C1B     9.60   0.0  0
 NDP  CONST_21  N6A   C6A  C5A  N7A    -2.57   0.0  0
 NDP  CONST_22  C4A   C5A  C6A  N6A   177.81   0.0  0
 NDP  CONST_23  C2A   N1A  C6A  N6A  -177.26   0.0  0
 NDP  CONST_24  H8A   C8A  N9A  C1B    -4.58   0.0  0
 NDP  CONST_25  H2A   C2A  N1A  C6A  -178.45   0.0  0
 NDP  CONST_26  H61A  N6A  C6A  C5A   176.74   0.0  0
 NDP  CONST_27  H62A  N6A  C6A  C5A     7.03   0.0  0
 NDP  CONST_28  H71N  N7N  C7N  C3N  -179.71   0.0  0
 NDP  CONST_29  H72N  N7N  C7N  C3N    -1.75   0.0  0
 NDP  Var_01    C3N   C2N  N1N  C1D   165.75  30.0  1
 NDP  Var_02    C5N   C6N  N1N  C1D  -165.31  30.0  1
 NDP  CONST_30  C4N   C3N  C2N  N1N     0.00   0.0  0
 NDP  CONST_31  C4N   C5N  C6N  N1N     0.00   0.0  0
 NDP  Var_05    C5N   C4N  C3N  C2N    18.53  30.0  1
 NDP  Var_06    C6N   C5N  C4N  C3N   -18.11  30.0  1
 NDP  Var_07    O7N   C7N  C3N  C2N    -2.81  30.0  2
 NDP  Var_08    C4B   C5B  O5B  PA    177.70  30.0  3
 NDP  Var_09    O1X   P2B  O2B  C2B    56.75  30.0  3
 NDP  Var_10    C4D   C5D  O5D  PN    177.22  30.0  3
 NDP  Var_11    O1N   PN   O3   PA    -69.57  30.0  3
 NDP  Var_12    O3    PA   O5B  C5B   175.04  30.0  1

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
 NDP  plan-1  C3N   0.020
 NDP  plan-1  C7N   0.020
 NDP  plan-1  O7N   0.020
 NDP  plan-1  N7N   0.020
 NDP  plan-1  H71N  0.020
 NDP  plan-1  H72N  0.020
 NDP  plan-2  C6A   0.020
 NDP  plan-2  N6A   0.020
 NDP  plan-2  H61A  0.020
 NDP  plan-2  H62A  0.020
 NDP  plan-3  C1B   0.020
 NDP  plan-3  N9A   0.020
 NDP  plan-3  C8A   0.020
 NDP  plan-3  N7A   0.020
 NDP  plan-3  C5A   0.020
 NDP  plan-3  C6A   0.020
 NDP  plan-3  N6A   0.020
 NDP  plan-3  N1A   0.020
 NDP  plan-3  C2A   0.020
 NDP  plan-3  N3A   0.020
 NDP  plan-3  C4A   0.020
 NDP  plan-3  H8A   0.020
 NDP  plan-3  H2A   0.020
 NDP  plan-4  C1D   0.020
 NDP  plan-4  N1N   0.020
 NDP  plan-4  C2N   0.020
 NDP  plan-4  C6N   0.020
 NDP  plan-5  H2N   0.020
 NDP  plan-5  C7N   0.020
 NDP  plan-5  C4N   0.020
 NDP  plan-5  N1N   0.020
 NDP  plan-5  C2N   0.020
 NDP  plan-5  C3N   0.020
 NDP  plan-6  H6N   0.020
 NDP  plan-6  H5N   0.020
 NDP  plan-6  N1N   0.020
 NDP  plan-6  C4N   0.020
 NDP  plan-6  C6N   0.020
 NDP  plan-6  C5N   0.020

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
 NDP  chir_02  C4B  C5B  O4B  C3B  negativ
 NDP  chir_03  C3B  O3B  C4B  C2B  positiv
 NDP  chir_04  C2B  O2B  C3B  C1B  positiv
 NDP  chir_05  C1B  O4B  N9A  C2B  negativ
 NDP  chir_07  C4D  C5D  O4D  C3D  negativ
 NDP  chir_08  C3D  O3D  C4D  C2D  positiv
 NDP  chir_09  C2D  O2D  C3D  C1D  positiv
 NDP  chir_10  C1D  O4D  N1N  C2D  negativ

