# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 18:18:37 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(1S)-2-oxocyclohexyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c[n+](ccc1[C@@H]2CCCCC2=O)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[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
 NDC  NDC  '[(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(1S)-2-oxocyclohexyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate'  ligand  85  51  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NDC
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
 NDC  PA    P  P      0   1.402  -0.0449   0.9963  -2.8152
 NDC  O1A   O  O      0  -0.758   0.2192   1.8042  -1.5788
 NDC  O2A   O  OP    -1  -0.776   1.0527   0.7411  -3.8011
 NDC  O5'   O  O2     0  -0.606  -1.2778   1.6697  -3.6622
 NDC  C5'   C  CH2    0  -0.166  -2.1587   2.6138  -3.0967
 NDC  C4'   C  CR15   0  -0.023  -3.4558   1.9938  -2.6072
 NDC  O4'   O  O      0  -0.484  -3.2275   1.0705  -1.5364
 NDC  C3'   C  CR15   0  -0.042  -4.4053   3.0545  -2.0561
 NDC  O3'   O  OH1    0  -0.670  -5.7314   2.6492  -2.2833
 NDC  C2'   C  CR15   0  -0.045  -4.0662   3.0076  -0.5646
 NDC  O2'   O  OH1    0  -0.651  -5.0732   3.4699   0.2847
 NDC  C1'   C  CR15   0   0.240  -3.8523   1.5092  -0.3697
 NDC  N9A   N  NR5    0  -0.550  -3.0362   1.1755   0.7720
 NDC  C8A   C  CR15   0   0.081  -1.6674   1.2119   0.8742
 NDC  N7A   N  N      0  -0.450  -1.2456   0.9263   2.0731
 NDC  C5A   C  CR56   0  -0.004  -2.3837   0.6917   2.7977
 NDC  C6A   C  CR6    0   0.446  -2.6044   0.3407   4.1402
 NDC  N6A   N  NH2    0  -0.827  -1.6050   0.1614   5.0088
 NDC  N1A   N  N      0  -0.475  -3.8671   0.1791   4.5505
 NDC  C2A   C  CR16   0   0.035  -4.8553   0.3464   3.6739
 NDC  N3A   N  N      0  -0.455  -4.7751   0.6732   2.3965
 NDC  C4A   C  CR56   0   0.476  -3.5120   0.8390   2.0064
 NDC  OPP   O  O2     0  -0.725  -0.7828  -0.4251  -2.4645
 NDC  PN    P  P      0   1.367  -0.2475  -1.7071  -1.6130
 NDC  O1N   O  O      0  -0.758   0.6375  -1.3003  -0.4799
 NDC  O2N   O  OP    -1  -0.791  -1.4238  -2.6037  -1.3905
 NDC  O5B   O  O2     0  -0.618   0.6919  -2.3611  -2.8172
 NDC  C5B   C  CH2    0  -0.161   1.4597  -3.4867  -2.4821
 NDC  C4B   C  CH1    0  -0.079   2.5929  -3.6468  -3.4832
 NDC  O4B   O  O2     0  -0.474   3.3992  -2.4658  -3.6067
 NDC  C3B   C  CH1    0   0.007   3.5864  -4.7112  -3.0529
 NDC  O3B   O  OH1    0  -0.663   4.3082  -5.1329  -4.1755
 NDC  C2B   C  CH1    0  -0.086   4.4777  -3.9091  -2.0887
 NDC  O2B   O  OH1    0  -0.653   5.7963  -4.3642  -2.0073
 NDC  C1B   C  CH1    0   0.226   4.4462  -2.5025  -2.7214
 NDC  N1N   N  NR6    1  -0.493   4.2579  -1.4459  -1.6697
 NDC  C2N   C  CR16   0   0.089   5.1164  -1.4226  -0.6392
 NDC  C3N   C  CR6    0  -0.237   4.9743  -0.5160   0.3840
 NDC  C7N   C  C      0   0.453   5.8987  -0.6360   1.5628
 NDC  O7N   O  O      0  -0.456   5.4488  -0.7646   2.6892
 NDC  N7N   N  NH2    0  -0.785   7.1986  -0.6246   1.2589
 NDC  C4N   C  CR6    0   0.365   3.9218   0.4112   0.3397
 NDC  C5N   C  CR16   0  -0.394   3.0915   0.3819  -0.7689
 NDC  C6N   C  CR16   0   0.070   3.2684  -0.5547  -1.7600
 NDC  CC1   C  C      0   0.441   3.5046   2.8145   0.9490
 NDC  OC1   O  O      0  -0.385   3.8437   3.1472  -0.1625
 NDC  CC2   C  CH2    0  -0.561   3.0001   3.7928   1.9750
 NDC  CC3   C  CH2    0  -0.447   1.7177   3.3019   2.6522
 NDC  CC4   C  CH2    0  -0.447   1.9135   1.9153   3.2448
 NDC  CC5   C  CH2    0  -0.437   2.3267   0.9219   2.1722
 NDC  CC6   C  CH1    0  -0.508   3.6105   1.3769   1.4404
 NDC  H5'1  H  HCH2   0   0.216  -1.6726   3.1776  -2.2948
 NDC  H5'2  H  HCH2   0   0.232  -2.4156   3.3274  -3.8849
 NDC  H4'   H  HCR5   0   0.252  -3.9257   1.4527  -3.4351
 NDC  H3'   H  HCR5   0   0.247  -4.2080   4.0447  -2.4885
 NDC  HO'3  H  HOH1   0   0.448  -6.2895   3.0898  -1.6315
 NDC  H2'   H  HCR5   0   0.247  -3.1171   3.5312  -0.3934
 NDC  HO'2  H  HOH1   0   0.468  -4.9993   4.4264   0.3620
 NDC  H1'   H  HCR5   0   0.247  -4.8187   1.0154  -0.2072
 NDC  H8A   H  HCR5   0   0.341  -1.0285   1.4317   0.0256
 NDC  H6A1  H  HNH2   0   0.414  -0.6485   0.2753   4.7254
 NDC  H6A2  H  HNH2   0   0.401  -1.7962  -0.0523   5.9720
 NDC  H2A   H  HCR6   0   0.247  -5.8555   0.1943   4.0661
 NDC  H5A1  H  HCH2   0   0.206   1.8528  -3.4079  -1.4607
 NDC  H5A2  H  HCH2   0   0.236   0.8626  -4.4067  -2.5158
 NDC  H4B   H  HCH1   0   0.280   2.1814  -3.8471  -4.4745
 NDC  H3B   H  HCH1   0   0.255   3.0996  -5.5482  -2.5359
 NDC  HOA3  H  HOH1   0   0.451   5.1545  -5.4848  -3.8748
 NDC  H2B   H  HCH1   0   0.276   4.0046  -3.8851  -1.1008
 NDC  HOB2  H  HOH1   0   0.476   5.8465  -5.0611  -1.3445
 NDC  H1B   H  HCH1   0   0.313   5.3876  -2.2550  -3.2192
 NDC  H2N   H  HCR6   0   0.346   5.9035  -2.1646  -0.6447
 NDC  H7N1  H  HNH2   0   0.423   7.5305  -0.4002   0.3359
 NDC  H7N2  H  HNH2   0   0.416   7.8895  -0.7256   1.9862
 NDC  H5N   H  HCR6   0   0.326   2.2491   1.0521  -0.8640
 NDC  H6N   H  HCR6   0   0.357   2.6207  -0.5972  -2.6228
 NDC  HC21  H  HCH2   0   0.266   3.7834   3.9020   2.7348
 NDC  HC22  H  HCH2   0   0.266   2.8639   4.7676   1.5058
 NDC  HC31  H  HCH2   0   0.248   1.4266   4.0162   3.4241
 NDC  HC32  H  HCH2   0   0.235   0.9011   3.2717   1.9249
 NDC  HC41  H  HCH2   0   0.221   2.6667   1.9515   4.0382
 NDC  HC42  H  HCH2   0   0.247   0.9819   1.5752   3.6983
 NDC  HC51  H  HCH2   0   0.249   2.5182  -0.0608   2.6064
 NDC  HC52  H  HCH2   0   0.283   1.5125   0.7968   1.4533
 NDC  HC6   H  HCH1   0   0.307   4.4125   1.3976   2.1852

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
 NDC  PA   O1A   deloc     1.500  0.020  1.500
 NDC  PA   O2A   deloc     1.497  0.020  1.497
 NDC  PA   O5'   single    1.640  0.020  1.640
 NDC  PA   OPP   single    1.639  0.020  1.639
 NDC  O5'  C5'   single    1.410  0.020  1.410
 NDC  C5'  C4'   single    1.519  0.020  1.519
 NDC  C5'  H5'1  single    0.970  0.020  1.090
 NDC  C5'  H5'2  single    0.970  0.020  1.090
 NDC  C4'  O4'   single    1.432  0.020  1.432
 NDC  C4'  C3'   single    1.527  0.020  1.527
 NDC  C4'  H4'   single    0.970  0.020  1.090
 NDC  O4'  C1'   single    1.394  0.020  1.394
 NDC  C3'  O3'   single    1.405  0.020  1.405
 NDC  C3'  C2'   single    1.530  0.020  1.530
 NDC  C3'  H3'   single    0.970  0.020  1.090
 NDC  O3'  HO'3  single    0.850  0.020  0.980
 NDC  C2'  O2'   single    1.396  0.020  1.396
 NDC  C2'  C1'   single    1.526  0.020  1.526
 NDC  C2'  H2'   single    0.970  0.020  1.090
 NDC  O2'  HO'2  single    0.850  0.020  0.980
 NDC  C1'  N9A   single    1.443  0.020  1.443
 NDC  C1'  H1'   single    0.970  0.020  1.090
 NDC  N9A  C8A   aromatic  1.373  0.020  1.373
 NDC  N9A  C4A   aromatic  1.365  0.020  1.365
 NDC  C8A  N7A   aromatic  1.303  0.020  1.303
 NDC  C8A  H8A   single    0.930  0.020  1.080
 NDC  N7A  C5A   aromatic  1.369  0.020  1.369
 NDC  C5A  C6A   aromatic  1.405  0.020  1.405
 NDC  C5A  C4A   aromatic  1.386  0.020  1.386
 NDC  C6A  N6A   single    1.336  0.020  1.336
 NDC  C6A  N1A   aromatic  1.337  0.020  1.337
 NDC  N6A  H6A1  single    0.860  0.020  1.020
 NDC  N6A  H6A2  single    0.860  0.020  1.020
 NDC  N1A  C2A   aromatic  1.332  0.020  1.332
 NDC  C2A  N3A   aromatic  1.321  0.020  1.321
 NDC  C2A  H2A   single    0.930  0.020  1.080
 NDC  N3A  C4A   aromatic  1.332  0.020  1.332
 NDC  OPP  PN    single    1.629  0.020  1.629
 NDC  PN   O1N   deloc     1.494  0.020  1.494
 NDC  PN   O2N   deloc     1.496  0.020  1.496
 NDC  PN   O5B   single    1.661  0.020  1.661
 NDC  O5B  C5B   single    1.403  0.020  1.403
 NDC  C5B  C4B   single    1.521  0.020  1.521
 NDC  C5B  H5A1  single    0.970  0.020  1.090
 NDC  C5B  H5A2  single    0.970  0.020  1.090
 NDC  C4B  O4B   single    1.435  0.020  1.435
 NDC  C4B  C3B   single    1.518  0.020  1.518
 NDC  C4B  H4B   single    0.970  0.020  1.090
 NDC  O4B  C1B   single    1.372  0.020  1.372
 NDC  C3B  O3B   single    1.400  0.020  1.400
 NDC  C3B  C2B   single    1.539  0.020  1.539
 NDC  C3B  H3B   single    0.970  0.020  1.090
 NDC  O3B  HOA3  single    0.850  0.020  0.980
 NDC  C2B  O2B   single    1.397  0.020  1.397
 NDC  C2B  C1B   single    1.543  0.020  1.543
 NDC  C2B  H2B   single    0.970  0.020  1.090
 NDC  O2B  HOB2  single    0.850  0.020  0.980
 NDC  C1B  N1N   single    1.503  0.020  1.503
 NDC  C1B  H1B   single    0.970  0.020  1.090
 NDC  N1N  C2N   aromatic  1.341  0.020  1.341
 NDC  N1N  C6N   aromatic  1.335  0.020  1.335
 NDC  C2N  C3N   aromatic  1.374  0.020  1.374
 NDC  C2N  H2N   single    0.930  0.020  1.080
 NDC  C3N  C7N   single    1.503  0.020  1.503
 NDC  C3N  C4N   aromatic  1.403  0.020  1.403
 NDC  C7N  O7N   double    1.220  0.020  1.220
 NDC  C7N  N7N   single    1.335  0.020  1.335
 NDC  N7N  H7N1  single    0.860  0.020  1.020
 NDC  N7N  H7N2  single    0.860  0.020  1.020
 NDC  C4N  C5N   aromatic  1.385  0.020  1.385
 NDC  C4N  CC6   single    1.497  0.020  1.497
 NDC  C5N  C6N   aromatic  1.375  0.020  1.375
 NDC  C5N  H5N   single    0.930  0.020  1.080
 NDC  C6N  H6N   single    0.930  0.020  1.080
 NDC  CC1  OC1   double    1.209  0.020  1.209
 NDC  CC1  CC2   single    1.505  0.020  1.505
 NDC  CC1  CC6   single    1.523  0.020  1.523
 NDC  CC2  CC3   single    1.531  0.020  1.531
 NDC  CC2  HC21  single    0.970  0.020  1.090
 NDC  CC2  HC22  single    0.970  0.020  1.090
 NDC  CC3  CC4   single    1.521  0.020  1.521
 NDC  CC3  HC31  single    0.970  0.020  1.090
 NDC  CC3  HC32  single    0.970  0.020  1.090
 NDC  CC4  CC5   single    1.519  0.020  1.519
 NDC  CC4  HC41  single    0.970  0.020  1.090
 NDC  CC4  HC42  single    0.970  0.020  1.090
 NDC  CC5  CC6   single    1.546  0.020  1.546
 NDC  CC5  HC51  single    0.970  0.020  1.090
 NDC  CC5  HC52  single    0.970  0.020  1.090
 NDC  CC6  HC6   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
 NDC  OPP   PA   O5'    97.36  3.000
 NDC  OPP   PA   O2A   108.85  3.000
 NDC  O5'   PA   O2A   106.32  3.000
 NDC  OPP   PA   O1A   111.70  3.000
 NDC  O5'   PA   O1A   109.67  3.000
 NDC  O2A   PA   O1A   120.35  3.000
 NDC  C5'   O5'  PA    122.51  3.000
 NDC  H5'2  C5'  H5'1  107.24  3.000
 NDC  H5'2  C5'  C4'   107.34  3.000
 NDC  H5'1  C5'  C4'   110.70  3.000
 NDC  H5'2  C5'  O5'   107.14  3.000
 NDC  H5'1  C5'  O5'   111.20  3.000
 NDC  C4'   C5'  O5'   112.93  3.000
 NDC  H4'   C4'  C3'   110.45  3.000
 NDC  H4'   C4'  O4'   108.37  3.000
 NDC  C3'   C4'  O4'   106.09  3.000
 NDC  H4'   C4'  C5'   108.94  3.000
 NDC  C3'   C4'  C5'   111.34  3.000
 NDC  O4'   C4'  C5'   111.59  3.000
 NDC  C1'   O4'  C4'   110.57  3.000
 NDC  H3'   C3'  C2'   111.81  3.000
 NDC  H3'   C3'  O3'   111.46  3.000
 NDC  C2'   C3'  O3'   110.97  3.000
 NDC  H3'   C3'  C4'   111.87  3.000
 NDC  C2'   C3'  C4'   101.11  3.000
 NDC  O3'   C3'  C4'   109.16  3.000
 NDC  HO'3  O3'  C3'   107.76  3.000
 NDC  H2'   C2'  C1'   109.10  3.000
 NDC  H2'   C2'  O2'   111.78  3.000
 NDC  C1'   C2'  O2'   110.40  3.000
 NDC  H2'   C2'  C3'   109.21  3.000
 NDC  C1'   C2'  C3'   100.70  3.000
 NDC  O2'   C2'  C3'   115.02  3.000
 NDC  HO'2  O2'  C2'   108.82  3.000
 NDC  H1'   C1'  N9A   106.08  3.000
 NDC  H1'   C1'  C2'   109.71  3.000
 NDC  N9A   C1'  C2'   114.05  3.000
 NDC  H1'   C1'  O4'   112.15  3.000
 NDC  N9A   C1'  O4'   109.63  3.000
 NDC  C2'   C1'  O4'   105.36  3.000
 NDC  C4A   N9A  C8A   106.66  3.000
 NDC  C4A   N9A  C1'   125.14  3.000
 NDC  C8A   N9A  C1'   128.08  3.000
 NDC  H8A   C8A  N7A   125.02  3.000
 NDC  H8A   C8A  N9A   122.29  3.000
 NDC  N7A   C8A  N9A   112.67  3.000
 NDC  C5A   N7A  C8A   104.80  3.000
 NDC  C4A   C5A  C6A   116.38  3.000
 NDC  C4A   C5A  N7A   110.87  3.000
 NDC  C6A   C5A  N7A   132.75  3.000
 NDC  N1A   C6A  N6A   119.38  3.000
 NDC  N1A   C6A  C5A   118.13  3.000
 NDC  N6A   C6A  C5A   122.49  3.000
 NDC  H6A2  N6A  H6A1  118.41  3.000
 NDC  H6A2  N6A  C6A   120.62  3.000
 NDC  H6A1  N6A  C6A   120.92  3.000
 NDC  C2A   N1A  C6A   118.92  3.000
 NDC  H2A   C2A  N3A   116.12  3.000
 NDC  H2A   C2A  N1A   115.37  3.000
 NDC  N3A   C2A  N1A   128.51  3.000
 NDC  C4A   N3A  C2A   111.81  3.000
 NDC  N3A   C4A  C5A   126.25  3.000
 NDC  N3A   C4A  N9A   128.75  3.000
 NDC  C5A   C4A  N9A   105.00  3.000
 NDC  PN    OPP  PA    130.24  3.000
 NDC  O5B   PN   O2N   108.45  3.000
 NDC  O5B   PN   O1N   108.78  3.000
 NDC  O2N   PN   O1N   121.08  3.000
 NDC  O5B   PN   OPP    96.70  3.000
 NDC  O2N   PN   OPP   106.92  3.000
 NDC  O1N   PN   OPP   112.13  3.000
 NDC  C5B   O5B  PN    116.88  3.000
 NDC  H5A2  C5B  H5A1  106.49  3.000
 NDC  H5A2  C5B  C4B   107.28  3.000
 NDC  H5A1  C5B  C4B   110.69  3.000
 NDC  H5A2  C5B  O5B   111.56  3.000
 NDC  H5A1  C5B  O5B   111.14  3.000
 NDC  C4B   C5B  O5B   109.58  3.000
 NDC  H4B   C4B  C3B   112.05  3.000
 NDC  H4B   C4B  O4B   106.53  3.000
 NDC  C3B   C4B  O4B   103.51  3.000
 NDC  H4B   C4B  C5B   109.65  3.000
 NDC  C3B   C4B  C5B   112.02  3.000
 NDC  O4B   C4B  C5B   112.87  3.000
 NDC  C1B   O4B  C4B   110.57  3.000
 NDC  H3B   C3B  C2B   111.05  3.000
 NDC  H3B   C3B  O3B   112.13  3.000
 NDC  C2B   C3B  O3B   111.16  3.000
 NDC  H3B   C3B  C4B   112.20  3.000
 NDC  C2B   C3B  C4B   101.03  3.000
 NDC  O3B   C3B  C4B   108.75  3.000
 NDC  HOA3  O3B  C3B   108.20  3.000
 NDC  H2B   C2B  C1B   109.93  3.000
 NDC  H2B   C2B  O2B   111.23  3.000
 NDC  C1B   C2B  O2B   109.88  3.000
 NDC  H2B   C2B  C3B   109.05  3.000
 NDC  C1B   C2B  C3B   101.91  3.000
 NDC  O2B   C2B  C3B   114.42  3.000
 NDC  HOB2  O2B  C2B   108.96  3.000
 NDC  H1B   C1B  N1N   105.51  3.000
 NDC  H1B   C1B  C2B   112.06  3.000
 NDC  N1N   C1B  C2B   110.89  3.000
 NDC  H1B   C1B  O4B   110.94  3.000
 NDC  N1N   C1B  O4B   109.71  3.000
 NDC  C2B   C1B  O4B   107.74  3.000
 NDC  C6N   N1N  C2N   120.99  3.000
 NDC  C6N   N1N  C1B   121.00  3.000
 NDC  C2N   N1N  C1B   118.01  3.000
 NDC  H2N   C2N  C3N   122.10  3.000
 NDC  H2N   C2N  N1N   116.74  3.000
 NDC  C3N   C2N  N1N   121.14  3.000
 NDC  C4N   C3N  C7N   122.60  3.000
 NDC  C4N   C3N  C2N   119.33  3.000
 NDC  C7N   C3N  C2N   117.88  3.000
 NDC  N7N   C7N  O7N   124.77  3.000
 NDC  N7N   C7N  C3N   114.81  3.000
 NDC  O7N   C7N  C3N   120.39  3.000
 NDC  H7N2  N7N  H7N1  117.26  3.000
 NDC  H7N2  N7N  C7N   120.14  3.000
 NDC  H7N1  N7N  C7N   122.13  3.000
 NDC  CC6   C4N  C5N   118.52  3.000
 NDC  CC6   C4N  C3N   123.99  3.000
 NDC  C5N   C4N  C3N   117.43  3.000
 NDC  H5N   C5N  C6N   117.34  3.000
 NDC  H5N   C5N  C4N   121.63  3.000
 NDC  C6N   C5N  C4N   120.94  3.000
 NDC  H6N   C6N  C5N   121.71  3.000
 NDC  H6N   C6N  N1N   118.19  3.000
 NDC  C5N   C6N  N1N   120.09  3.000
 NDC  CC6   CC1  CC2   114.65  3.000
 NDC  CC6   CC1  OC1   122.48  3.000
 NDC  CC2   CC1  OC1   122.82  3.000
 NDC  HC22  CC2  HC21  107.35  3.000
 NDC  HC22  CC2  CC3   111.86  3.000
 NDC  HC21  CC2  CC3   108.89  3.000
 NDC  HC22  CC2  CC1   109.25  3.000
 NDC  HC21  CC2  CC1   107.32  3.000
 NDC  CC3   CC2  CC1   111.96  3.000
 NDC  HC32  CC3  HC31  106.81  3.000
 NDC  HC32  CC3  CC4   109.27  3.000
 NDC  HC31  CC3  CC4   110.83  3.000
 NDC  HC32  CC3  CC2   109.88  3.000
 NDC  HC31  CC3  CC2   109.06  3.000
 NDC  CC4   CC3  CC2   110.91  3.000
 NDC  HC42  CC4  HC41  107.26  3.000
 NDC  HC42  CC4  CC5   108.79  3.000
 NDC  HC41  CC4  CC5   110.25  3.000
 NDC  HC42  CC4  CC3   109.67  3.000
 NDC  HC41  CC4  CC3   109.93  3.000
 NDC  CC5   CC4  CC3   110.87  3.000
 NDC  HC52  CC5  HC51  106.82  3.000
 NDC  HC52  CC5  CC6   109.92  3.000
 NDC  HC51  CC5  CC6   107.91  3.000
 NDC  HC52  CC5  CC4   109.66  3.000
 NDC  HC51  CC5  CC4   110.84  3.000
 NDC  CC6   CC5  CC4   111.57  3.000
 NDC  HC6   CC6  CC5   106.97  3.000
 NDC  HC6   CC6  CC1   104.63  3.000
 NDC  CC5   CC6  CC1   111.89  3.000
 NDC  HC6   CC6  C4N   111.11  3.000
 NDC  CC5   CC6  C4N   109.32  3.000
 NDC  CC1   CC6  C4N   112.72  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
 NDC  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NDC  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NDC  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NDC  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NDC  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NDC  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NDC  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NDC  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NDC  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NDC  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NDC  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NDC  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NDC  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NDC  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NDC  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NDC  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NDC  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NDC  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NDC  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NDC  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NDC  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NDC  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NDC  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NDC  CONST_24  N7A   C8A  N9A  C1'   180.00   0.0  0
 NDC  CONST_25  C5A   C4A  N9A  C1'   180.00   0.0  0
 NDC  CONST_26  N3A   C4A  N9A  C1'     0.00   0.0  0
 NDC  CONST_27  C3N   C2N  N1N  C1B   180.00   0.0  0
 NDC  CONST_28  C5N   C6N  N1N  C1B   180.00   0.0  0
 NDC  CONST_29  CC6   C4N  C3N  C2N   180.00   0.0  0
 NDC  CONST_30  CC6   C4N  C5N  C6N   180.00   0.0  0
 NDC  CONST_31  N6A   C6A  C5A  N7A     0.00   0.0  0
 NDC  CONST_32  C4A   C5A  C6A  N6A   180.00   0.0  0
 NDC  CONST_33  C2A   N1A  C6A  N6A   180.00   0.0  0
 NDC  CONST_34  C7N   C3N  C2N  N1N   180.00   0.0  0
 NDC  CONST_35  C5N   C4N  C3N  C7N   180.00   0.0  0
 NDC  CONST_36  CC6   C4N  C3N  C7N     0.00   0.0  0
 NDC  CONST_37  H8A   C8A  N9A  C1'     0.00   0.0  0
 NDC  CONST_38  H2A   C2A  N1A  C6A   180.00   0.0  0
 NDC  CONST_39  H2N   C2N  N1N  C1B     0.00   0.0  0
 NDC  CONST_40  H6N   C6N  N1N  C1B     0.00   0.0  0
 NDC  CONST_41  H5N   C5N  C6N  N1N   180.00   0.0  0
 NDC  CONST_42  H6A1  N6A  C6A  C5A     0.00   0.0  0
 NDC  CONST_43  H6A2  N6A  C6A  C5A   180.00   0.0  0
 NDC  CONST_44  H7N1  N7N  C7N  C3N     0.00   0.0  0
 NDC  CONST_45  H7N2  N7N  C7N  C3N   180.00   0.0  0
 NDC  Var_01    CC4   CC3  CC2  CC1    54.44  30.0  1
 NDC  Var_02    CC5   CC4  CC3  CC2   -58.39  30.0  1
 NDC  Var_03    CC6   CC1  CC2  CC3   -49.89  30.0  1
 NDC  Var_04    CC6   CC5  CC4  CC3    56.72  30.0  1
 NDC  Var_05    O7N   C7N  C3N  C2N  -123.38  30.0  2
 NDC  Var_06    C4'   C5'  O5'  PA    -97.29  30.0  3
 NDC  Var_07    C4B   C5B  O5B  PN   -159.77  30.0  3
 NDC  Var_08    O1N   PN   OPP  PA     34.35  30.0  3
 NDC  Var_09    OPP   PA   O5'  C5'    99.97  30.0  1

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
 NDC  chir_02  C4'  C5'  O4'  C3'  negativ
 NDC  chir_03  C3'  O3'  C4'  C2'  positiv
 NDC  chir_04  C2'  O2'  C3'  C1'  positiv
 NDC  chir_05  C1'  O4'  N9A  C2'  negativ
 NDC  chir_06  C4B  C5B  O4B  C3B  negativ
 NDC  chir_07  C3B  O3B  C4B  C2B  positiv
 NDC  chir_08  C2B  O2B  C3B  C1B  positiv
 NDC  chir_09  C1B  O4B  N1N  C2B  negativ
 NDC  chir_10  CC6  C4N  CC1  CC5  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
 NDC  plan-1  C1B   0.020
 NDC  plan-1  N1N   0.020
 NDC  plan-1  C2N   0.020
 NDC  plan-1  C3N   0.020
 NDC  plan-1  C7N   0.020
 NDC  plan-1  C4N   0.020
 NDC  plan-1  C5N   0.020
 NDC  plan-1  C6N   0.020
 NDC  plan-1  CC6   0.020
 NDC  plan-1  H2N   0.020
 NDC  plan-1  H5N   0.020
 NDC  plan-1  H6N   0.020
 NDC  plan-2  C6A   0.020
 NDC  plan-2  N6A   0.020
 NDC  plan-2  H6A1  0.020
 NDC  plan-2  H6A2  0.020
 NDC  plan-3  C1'   0.020
 NDC  plan-3  N9A   0.020
 NDC  plan-3  C8A   0.020
 NDC  plan-3  N7A   0.020
 NDC  plan-3  C5A   0.020
 NDC  plan-3  C6A   0.020
 NDC  plan-3  N6A   0.020
 NDC  plan-3  N1A   0.020
 NDC  plan-3  C2A   0.020
 NDC  plan-3  N3A   0.020
 NDC  plan-3  C4A   0.020
 NDC  plan-3  H8A   0.020
 NDC  plan-3  H2A   0.020
 NDC  plan-4  C3N   0.020
 NDC  plan-4  C7N   0.020
 NDC  plan-4  O7N   0.020
 NDC  plan-4  N7N   0.020
 NDC  plan-4  H7N1  0.020
 NDC  plan-4  H7N2  0.020
 NDC  plan-5  CC1   0.020
 NDC  plan-5  OC1   0.020
 NDC  plan-5  CC2   0.020
 NDC  plan-5  CC6   0.020

