# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 18:15:32 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-azanyl-2-fluoro-purin-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)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc(F)nc45)[C@@H](O)[C@H]2O
#
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
 NFD  NFD  '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-azanyl-2-fluoro-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate'  ligand  70  45  .  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_NFD
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
 NFD  PA    P  P      0   1.390  -0.0865  -2.0924   1.5665
 NFD  PN    P  P      0   1.389  -0.1903  -0.3555  -0.8187
 NFD  N1A   N  N      0  -0.509   3.6560   3.2062  -2.0966
 NFD  O1A   O  O      0  -0.775  -1.3648  -2.8306   1.3150
 NFD  NN1   N  NR6    1  -0.488  -4.6767  -0.5969  -0.1415
 NFD  O1N   O  O      0  -0.779  -1.1310   0.5360  -0.0701
 NFD  C2A   C  CR6    0   0.566   4.4532   2.1661  -2.1523
 NFD  F2A   F  F      0  -0.292   5.3038   2.1885  -3.1794
 NFD  O2A   O  OP    -1  -0.785   0.0182  -1.0769   2.6639
 NFD  C2N   C  CR16   0   0.103  -5.6275   0.2849   0.2082
 NFD  O2N   O  OP    -1  -0.764   0.8946   0.1952  -1.6860
 NFD  O3    O  O2     0  -0.724   0.4778  -1.4781   0.1560
 NFD  N3A   N  N      0  -0.496   4.5561   1.1211  -1.3806
 NFD  C3N   C  CR6    0  -0.169  -5.5232   1.0094   1.3698
 NFD  C4A   C  CR56   0   0.511   3.6689   1.1866  -0.3849
 NFD  C4N   C  CR16   0  -0.120  -4.4150   0.7857   2.1916
 NFD  C5A   C  CR56   0   0.020   2.7655   2.2087  -0.1607
 NFD  C5N   C  CR16   0  -0.330  -3.4620  -0.1340   1.8152
 NFD  C6A   C  CR6    0   0.464   2.7716   3.2608  -1.0894
 NFD  N6A   N  NH2    0  -0.815   1.9417   4.2988  -1.0151
 NFD  C6N   C  CR16   0   0.089  -3.6107  -0.8257   0.6282
 NFD  N7A   N  N      0  -0.453   1.9927   1.9396   0.9367
 NFD  C7N   C  C      0   0.518  -6.6423   1.9619   1.6786
 NFD  NN7   N  NH2    0  -0.814  -6.3869   2.8880   2.6052
 NFD  O7N   O  O      0  -0.464  -7.7083   1.8580   1.0929
 NFD  C8A   C  CR15   0   0.113   2.4170   0.7890   1.3575
 NFD  N9A   N  NR5    0  -0.536   3.4553   0.2863   0.6115
 NFD  C1'A  C  CH1    0   0.216   4.1647  -0.9538   0.7999
 NFD  C1'N  C  CR15   0   0.231  -4.8824  -1.3559  -1.4224
 NFD  C2'A  C  CH1    0  -0.068   4.7154  -1.1380   2.2167
 NFD  O2'A  O  OH1    0  -0.654   5.9708  -0.5323   2.3144
 NFD  C2'N  C  CR15   0  -0.077  -5.0240  -0.4004  -2.6219
 NFD  O2'N  O  OH1    0  -0.652  -6.3745  -0.1898  -2.9109
 NFD  C3'A  C  CH1    0  -0.021   4.7256  -2.6648   2.3426
 NFD  O3'A  O  OH1    0  -0.670   5.8292  -3.2163   1.6724
 NFD  C3'N  C  CR15   0  -0.004  -4.2492  -1.1600  -3.7096
 NFD  O3'N  O  OH1    0  -0.663  -5.0349  -2.1732  -4.2720
 NFD  C4'A  C  CH1    0  -0.038   3.4533  -3.0260   1.5879
 NFD  O4'A  O  O2     0  -0.472   3.3272  -2.0462   0.5605
 NFD  C4'N  C  CR15   0  -0.072  -3.1474  -1.8003  -2.8845
 NFD  O4'N  O  O      0  -0.477  -3.8042  -2.1689  -1.6619
 NFD  C5'A  C  CH2    0  -0.168   2.2392  -3.0373   2.5037
 NFD  O5'A  O  O2     0  -0.606   1.0490  -3.2605   1.7833
 NFD  C5'N  C  CH2    0  -0.155  -1.9840  -0.8510  -2.6525
 NFD  O5'N  O  O2     0  -0.617  -1.0965  -1.4155  -1.7241
 NFD  HC2   H  HCR6   0   0.344  -6.4691   0.3904  -0.4615
 NFD  HC4   H  HCR6   0   0.299  -4.2990   1.3090   3.1312
 NFD  HC5   H  HCR6   0   0.305  -2.5874  -0.3290   2.4170
 NFD  HAN6  H  HNH2   0   0.413   1.2661   4.3665  -0.2745
 NFD  HANA  H  HNH2   0   0.406   1.9817   5.0377  -1.6954
 NFD  HC6   H  HCR6   0   0.365  -2.9006  -1.5792   0.3253
 NFD  HNN7  H  HNH2   0   0.424  -5.4781   3.0308   3.0100
 NFD  HNNA  H  HNH2   0   0.417  -7.1002   3.5576   2.8465
 NFD  HC8   H  HCR5   0   0.288   1.9946   0.2465   2.1889
 NFD  HC1'  H  HCH1   0   0.257   4.9925  -0.9352   0.0826
 NFD  HC1A  H  HCR5   0   0.308  -5.7902  -1.9454  -1.2632
 NFD  HC2'  H  HCH1   0   0.252   4.0166  -0.7237   2.9545
 NFD  HO2'  H  HOH1   0   0.469   6.1867  -0.4132   3.2449
 NFD  HC2A  H  HCR5   0   0.276  -4.5105   0.5436  -2.4064
 NFD  HO2A  H  HOH1   0   0.476  -6.4656   0.6460  -3.3802
 NFD  HC3'  H  HCH1   0   0.248   4.6865  -2.9865   3.3923
 NFD  HO3'  H  HOH1   0   0.448   6.6031  -2.6823   1.8883
 NFD  HC3A  H  HCR5   0   0.257  -3.8507  -0.4748  -4.4690
 NFD  HO3A  H  HOH1   0   0.453  -5.8879  -1.7950  -4.5151
 NFD  HC4'  H  HCH1   0   0.256   3.5478  -4.0061   1.1097
 NFD  HC4A  H  HCR5   0   0.278  -2.7846  -2.7266  -3.3354
 NFD  HC5'  H  HCH2   0   0.231   2.3684  -3.8587   3.2155
 NFD  HC5A  H  HCH2   0   0.213   2.1820  -2.1178   3.0930
 NFD  HC5B  H  HCH2   0   0.231  -1.4981  -0.6837  -3.6219
 NFD  HC5C  H  HCH2   0   0.206  -2.3514   0.1259  -2.3135

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
 NFD  O1A   PA    deloc     1.497  0.020  1.497
 NFD  O5'A  PA    single    1.643  0.020  1.643
 NFD  PA    O3    single    1.639  0.020  1.639
 NFD  PA    O2A   deloc     1.499  0.020  1.499
 NFD  O5'N  PN    single    1.663  0.020  1.663
 NFD  O3    PN    single    1.630  0.020  1.630
 NFD  PN    O1N   deloc     1.497  0.020  1.497
 NFD  PN    O2N   deloc     1.494  0.020  1.494
 NFD  C6A   N1A   aromatic  1.341  0.020  1.341
 NFD  N1A   C2A   aromatic  1.312  0.020  1.312
 NFD  C2N   NN1   aromatic  1.343  0.020  1.343
 NFD  C1'N  NN1   single    1.503  0.020  1.503
 NFD  NN1   C6N   aromatic  1.335  0.020  1.335
 NFD  N3A   C2A   aromatic  1.303  0.020  1.303
 NFD  C2A   F2A   single    1.334  0.020  1.334
 NFD  C2N   C3N   aromatic  1.373  0.020  1.373
 NFD  C2N   HC2   single    0.930  0.020  1.080
 NFD  C4A   N3A   aromatic  1.335  0.020  1.335
 NFD  C7N   C3N   single    1.502  0.020  1.502
 NFD  C3N   C4N   aromatic  1.398  0.020  1.398
 NFD  N9A   C4A   aromatic  1.360  0.020  1.360
 NFD  C5A   C4A   aromatic  1.382  0.020  1.382
 NFD  C4N   C5N   aromatic  1.377  0.020  1.377
 NFD  C4N   HC4   single    0.930  0.020  1.080
 NFD  N7A   C5A   aromatic  1.369  0.020  1.369
 NFD  C5A   C6A   aromatic  1.403  0.020  1.403
 NFD  C6N   C5N   aromatic  1.382  0.020  1.382
 NFD  C5N   HC5   single    0.930  0.020  1.080
 NFD  N6A   C6A   single    1.331  0.020  1.331
 NFD  N6A   HAN6  single    0.860  0.020  1.020
 NFD  N6A   HANA  single    0.860  0.020  1.020
 NFD  C6N   HC6   single    0.930  0.020  1.080
 NFD  C8A   N7A   aromatic  1.297  0.020  1.297
 NFD  NN7   C7N   single    1.335  0.020  1.335
 NFD  C7N   O7N   double    1.221  0.020  1.221
 NFD  NN7   HNN7  single    0.860  0.020  1.020
 NFD  NN7   HNNA  single    0.860  0.020  1.020
 NFD  C8A   N9A   aromatic  1.374  0.020  1.374
 NFD  C8A   HC8   single    0.930  0.020  1.080
 NFD  C1'A  N9A   single    1.441  0.020  1.441
 NFD  O4'A  C1'A  single    1.397  0.020  1.397
 NFD  C1'A  C2'A  single    1.531  0.020  1.531
 NFD  C1'A  HC1'  single    0.970  0.020  1.090
 NFD  C2'N  C1'N  single    1.540  0.020  1.540
 NFD  C1'N  O4'N  single    1.371  0.020  1.371
 NFD  C1'N  HC1A  single    0.970  0.020  1.090
 NFD  O2'A  C2'A  single    1.397  0.020  1.397
 NFD  C2'A  C3'A  single    1.532  0.020  1.532
 NFD  C2'A  HC2'  single    0.970  0.020  1.090
 NFD  O2'A  HO2'  single    0.850  0.020  0.980
 NFD  O2'N  C2'N  single    1.397  0.020  1.397
 NFD  C2'N  C3'N  single    1.536  0.020  1.536
 NFD  C2'N  HC2A  single    0.970  0.020  1.090
 NFD  O2'N  HO2A  single    0.850  0.020  0.980
 NFD  C4'A  C3'A  single    1.523  0.020  1.523
 NFD  C3'A  O3'A  single    1.404  0.020  1.404
 NFD  C3'A  HC3'  single    0.970  0.020  1.090
 NFD  O3'A  HO3'  single    0.850  0.020  0.980
 NFD  C3'N  O3'N  single    1.400  0.020  1.400
 NFD  C3'N  C4'N  single    1.518  0.020  1.518
 NFD  C3'N  HC3A  single    0.970  0.020  1.090
 NFD  O3'N  HO3A  single    0.850  0.020  0.980
 NFD  O4'A  C4'A  single    1.425  0.020  1.425
 NFD  C4'A  C5'A  single    1.521  0.020  1.521
 NFD  C4'A  HC4'  single    0.970  0.020  1.090
 NFD  C4'N  C5'N  single    1.519  0.020  1.519
 NFD  C4'N  O4'N  single    1.436  0.020  1.436
 NFD  C4'N  HC4A  single    0.970  0.020  1.090
 NFD  O5'A  C5'A  single    1.409  0.020  1.409
 NFD  C5'A  HC5'  single    0.970  0.020  1.090
 NFD  C5'A  HC5A  single    0.970  0.020  1.090
 NFD  C5'N  O5'N  single    1.403  0.020  1.403
 NFD  C5'N  HC5B  single    0.970  0.020  1.090
 NFD  C5'N  HC5C  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
 NFD  O5'A  PA    O3     98.16  3.000
 NFD  O3    PA    O2A   110.62  3.000
 NFD  O5'A  PA    O2A   109.68  3.000
 NFD  O2A   PA    O1A   121.11  3.000
 NFD  O3    PA    O1A   109.53  3.000
 NFD  O5'A  PA    O1A   105.16  3.000
 NFD  O5'N  PN    O3     96.31  3.000
 NFD  O3    PN    O2N   107.66  3.000
 NFD  O5'N  PN    O2N   108.34  3.000
 NFD  O2N   PN    O1N   121.82  3.000
 NFD  O3    PN    O1N   111.64  3.000
 NFD  O5'N  PN    O1N   108.03  3.000
 NFD  C6A   N1A   C2A   117.70  3.000
 NFD  C1'N  NN1   C6N   120.95  3.000
 NFD  C6N   NN1   C2N   121.86  3.000
 NFD  C1'N  NN1   C2N   117.16  3.000
 NFD  N3A   C2A   F2A   114.78  3.000
 NFD  F2A   C2A   N1A   114.02  3.000
 NFD  N3A   C2A   N1A   131.21  3.000
 NFD  HC2   C2N   C3N   122.13  3.000
 NFD  HC2   C2N   NN1   117.01  3.000
 NFD  C3N   C2N   NN1   120.86  3.000
 NFD  PN    O3    PA    129.18  3.000
 NFD  C4A   N3A   C2A   110.48  3.000
 NFD  C7N   C3N   C4N   124.86  3.000
 NFD  C4N   C3N   C2N   118.24  3.000
 NFD  C7N   C3N   C2N   116.87  3.000
 NFD  N9A   C4A   C5A   105.55  3.000
 NFD  C5A   C4A   N3A   126.25  3.000
 NFD  N9A   C4A   N3A   128.20  3.000
 NFD  HC4   C4N   C5N   119.10  3.000
 NFD  HC4   C4N   C3N   121.22  3.000
 NFD  C5N   C4N   C3N   119.67  3.000
 NFD  N7A   C5A   C6A   132.87  3.000
 NFD  C6A   C5A   C4A   116.37  3.000
 NFD  N7A   C5A   C4A   110.70  3.000
 NFD  HC5   C5N   C6N   118.40  3.000
 NFD  HC5   C5N   C4N   121.94  3.000
 NFD  C6N   C5N   C4N   119.65  3.000
 NFD  N6A   C6A   C5A   123.02  3.000
 NFD  N6A   C6A   N1A   118.99  3.000
 NFD  C5A   C6A   N1A   117.99  3.000
 NFD  HANA  N6A   HAN6  118.43  3.000
 NFD  HANA  N6A   C6A   120.71  3.000
 NFD  HAN6  N6A   C6A   120.86  3.000
 NFD  HC6   C6N   C5N   121.33  3.000
 NFD  HC6   C6N   NN1   118.92  3.000
 NFD  C5N   C6N   NN1   119.71  3.000
 NFD  C8A   N7A   C5A   104.47  3.000
 NFD  O7N   C7N   NN7   124.00  3.000
 NFD  O7N   C7N   C3N   119.88  3.000
 NFD  NN7   C7N   C3N   116.12  3.000
 NFD  HNNA  NN7   HNN7  116.69  3.000
 NFD  HNNA  NN7   C7N   119.47  3.000
 NFD  HNN7  NN7   C7N   123.45  3.000
 NFD  HC8   C8A   N9A   122.03  3.000
 NFD  HC8   C8A   N7A   124.63  3.000
 NFD  N9A   C8A   N7A   113.32  3.000
 NFD  C1'A  N9A   C8A   128.02  3.000
 NFD  C1'A  N9A   C4A   126.03  3.000
 NFD  C8A   N9A   C4A   105.93  3.000
 NFD  HC1'  C1'A  O4'A  110.74  3.000
 NFD  HC1'  C1'A  C2'A  109.64  3.000
 NFD  O4'A  C1'A  C2'A  106.26  3.000
 NFD  HC1'  C1'A  N9A   105.77  3.000
 NFD  C2'A  C1'A  N9A   113.68  3.000
 NFD  O4'A  C1'A  N9A   110.82  3.000
 NFD  HC1A  C1'N  O4'N  111.00  3.000
 NFD  HC1A  C1'N  C2'N  111.80  3.000
 NFD  O4'N  C1'N  C2'N  107.71  3.000
 NFD  HC1A  C1'N  NN1   105.16  3.000
 NFD  O4'N  C1'N  NN1   109.91  3.000
 NFD  C2'N  C1'N  NN1   111.29  3.000
 NFD  HC2'  C2'A  C3'A  108.98  3.000
 NFD  HC2'  C2'A  O2'A  111.19  3.000
 NFD  C3'A  C2'A  O2'A  114.85  3.000
 NFD  HC2'  C2'A  C1'A  110.35  3.000
 NFD  C3'A  C2'A  C1'A  101.44  3.000
 NFD  O2'A  C2'A  C1'A  109.62  3.000
 NFD  HO2'  O2'A  C2'A  108.83  3.000
 NFD  HC2A  C2'N  C3'N  109.19  3.000
 NFD  HC2A  C2'N  O2'N  111.33  3.000
 NFD  C3'N  C2'N  O2'N  114.56  3.000
 NFD  HC2A  C2'N  C1'N  109.76  3.000
 NFD  C3'N  C2'N  C1'N  101.44  3.000
 NFD  O2'N  C2'N  C1'N  110.09  3.000
 NFD  HO2A  O2'N  C2'N  108.85  3.000
 NFD  HC3'  C3'A  C4'A  111.98  3.000
 NFD  HC3'  C3'A  O3'A  111.66  3.000
 NFD  C4'A  C3'A  O3'A  109.08  3.000
 NFD  HC3'  C3'A  C2'A  111.73  3.000
 NFD  O3'A  C3'A  C2'A  110.95  3.000
 NFD  C4'A  C3'A  C2'A  100.96  3.000
 NFD  HO3'  O3'A  C3'A  107.83  3.000
 NFD  HC3A  C3'N  C4'N  112.07  3.000
 NFD  HC3A  C3'N  O3'N  112.18  3.000
 NFD  C4'N  C3'N  O3'N  108.68  3.000
 NFD  HC3A  C3'N  C2'N  111.36  3.000
 NFD  C4'N  C3'N  C2'N  100.94  3.000
 NFD  O3'N  C3'N  C2'N  111.05  3.000
 NFD  HO3A  O3'N  C3'N  108.29  3.000
 NFD  HC4'  C4'A  C5'A  108.99  3.000
 NFD  HC4'  C4'A  O4'A  107.95  3.000
 NFD  C5'A  C4'A  O4'A  111.62  3.000
 NFD  HC4'  C4'A  C3'A  110.90  3.000
 NFD  C5'A  C4'A  C3'A  111.74  3.000
 NFD  O4'A  C4'A  C3'A  105.55  3.000
 NFD  C4'A  O4'A  C1'A  111.16  3.000
 NFD  HC4A  C4'N  C5'N  109.79  3.000
 NFD  HC4A  C4'N  O4'N  106.60  3.000
 NFD  C5'N  C4'N  O4'N  112.37  3.000
 NFD  HC4A  C4'N  C3'N  111.99  3.000
 NFD  O4'N  C4'N  C3'N  103.83  3.000
 NFD  C5'N  C4'N  C3'N  112.04  3.000
 NFD  C4'N  O4'N  C1'N  110.86  3.000
 NFD  HC5A  C5'A  HC5'  106.66  3.000
 NFD  HC5A  C5'A  O5'A  111.38  3.000
 NFD  HC5'  C5'A  O5'A  108.26  3.000
 NFD  HC5A  C5'A  C4'A  111.10  3.000
 NFD  HC5'  C5'A  C4'A  107.63  3.000
 NFD  O5'A  C5'A  C4'A  111.57  3.000
 NFD  C5'A  O5'A  PA    122.58  3.000
 NFD  HC5C  C5'N  HC5B  106.59  3.000
 NFD  HC5C  C5'N  O5'N  111.44  3.000
 NFD  HC5B  C5'N  O5'N  111.46  3.000
 NFD  HC5C  C5'N  C4'N  110.30  3.000
 NFD  HC5B  C5'N  C4'N  107.42  3.000
 NFD  O5'N  C5'N  C4'N  109.51  3.000
 NFD  C5'N  O5'N  PN    116.65  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
 NFD  CONST_01  C4A   C5A   C6A   N1A     0.00   0.0  0
 NFD  CONST_02  N7A   C5A   C6A   N1A   180.00   0.0  0
 NFD  CONST_03  C4A   N3A   C2A   N1A     0.00   0.0  0
 NFD  CONST_04  C4N   C3N   C2N   NN1     0.00   0.0  0
 NFD  CONST_05  C4N   C5N   C6N   NN1     0.00   0.0  0
 NFD  CONST_06  C5A   C6A   N1A   C2A     0.00   0.0  0
 NFD  CONST_07  N9A   C4A   N3A   C2A   180.00   0.0  0
 NFD  CONST_08  C5A   C4A   N3A   C2A     0.00   0.0  0
 NFD  CONST_09  C5N   C6N   NN1   C2N     0.00   0.0  0
 NFD  CONST_10  C5N   C4N   C3N   C2N     0.00   0.0  0
 NFD  CONST_11  C6A   N1A   C2A   N3A     0.00   0.0  0
 NFD  CONST_12  C8A   N9A   C4A   N3A   180.00   0.0  0
 NFD  CONST_13  N7A   C5A   C4A   N3A   180.00   0.0  0
 NFD  CONST_14  C6A   C5A   C4A   N3A     0.00   0.0  0
 NFD  CONST_15  C6N   NN1   C2N   C3N     0.00   0.0  0
 NFD  CONST_16  C6N   C5N   C4N   C3N     0.00   0.0  0
 NFD  CONST_17  N7A   C8A   N9A   C4A     0.00   0.0  0
 NFD  CONST_18  C8A   N7A   C5A   C4A     0.00   0.0  0
 NFD  CONST_19  C8A   N9A   C4A   C5A     0.00   0.0  0
 NFD  CONST_20  N9A   C8A   N7A   C5A     0.00   0.0  0
 NFD  CONST_21  N9A   C4A   C5A   C6A   180.00   0.0  0
 NFD  CONST_22  C8A   N7A   C5A   C6A   180.00   0.0  0
 NFD  CONST_23  N9A   C4A   C5A   N7A     0.00   0.0  0
 NFD  CONST_24  C1'A  N9A   C4A   N3A     0.00   0.0  0
 NFD  CONST_25  C1'N  NN1   C2N   C3N   180.00   0.0  0
 NFD  CONST_26  C1'A  N9A   C4A   C5A   180.00   0.0  0
 NFD  CONST_27  C1'N  NN1   C6N   C5N   180.00   0.0  0
 NFD  CONST_28  C1'A  N9A   C8A   N7A   180.00   0.0  0
 NFD  CONST_29  C7N   C3N   C2N   NN1   180.00   0.0  0
 NFD  CONST_30  N6A   C6A   N1A   C2A   180.00   0.0  0
 NFD  CONST_31  C6A   N1A   C2A   F2A   180.00   0.0  0
 NFD  CONST_32  C4A   N3A   C2A   F2A   180.00   0.0  0
 NFD  CONST_33  N6A   C6A   C5A   C4A   180.00   0.0  0
 NFD  CONST_34  C7N   C3N   C4N   C5N   180.00   0.0  0
 NFD  CONST_35  N7A   C5A   C6A   N6A     0.00   0.0  0
 NFD  CONST_36  HC5   C5N   C6N   NN1   180.00   0.0  0
 NFD  CONST_37  HC6   C6N   NN1   C2N   180.00   0.0  0
 NFD  CONST_38  HC4   C4N   C3N   C2N   180.00   0.0  0
 NFD  CONST_39  HC8   C8A   N9A   C4A   180.00   0.0  0
 NFD  CONST_40  HC2   C2N   C3N   C4N   180.00   0.0  0
 NFD  CONST_41  HAN6  N6A   C6A   N1A   180.00   0.0  0
 NFD  CONST_42  HANA  N6A   C6A   N1A     0.00   0.0  0
 NFD  CONST_43  HNN7  NN7   C7N   C3N     0.00   0.0  0
 NFD  CONST_44  HNNA  NN7   C7N   C3N   180.00   0.0  0
 NFD  Var_01    NN7   C7N   C3N   C2N  -163.78  30.0  2
 NFD  Var_02    C4'A  C5'A  O5'A  PA   -110.07  30.0  3
 NFD  Var_03    C4'N  C5'N  O5'N  PN   -152.75  30.0  1
 NFD  Var_04    O5'N  PN    O3    PA    -87.96  30.0  3
 NFD  Var_05    O1A   PA    O3    PN     63.85  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
 NFD  chir_02  C1'A  N9A   O4'A  C2'A  positiv
 NFD  chir_03  C1'N  NN1   C2'N  O4'N  negativ
 NFD  chir_04  C2'A  C1'A  O2'A  C3'A  positiv
 NFD  chir_05  C2'N  C1'N  O2'N  C3'N  positiv
 NFD  chir_06  C3'A  C2'A  C4'A  O3'A  negativ
 NFD  chir_07  C3'N  O3'N  C4'N  C2'N  positiv
 NFD  chir_08  C4'A  O4'A  C3'A  C5'A  negativ
 NFD  chir_09  C4'N  C3'N  C5'N  O4'N  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
 NFD  plan-1  C6A   0.020
 NFD  plan-1  N6A   0.020
 NFD  plan-1  HAN6  0.020
 NFD  plan-1  HANA  0.020
 NFD  plan-2  NN1   0.020
 NFD  plan-2  C2N   0.020
 NFD  plan-2  C3N   0.020
 NFD  plan-2  C4N   0.020
 NFD  plan-2  C5N   0.020
 NFD  plan-2  C6N   0.020
 NFD  plan-2  C7N   0.020
 NFD  plan-2  C1'N  0.020
 NFD  plan-2  HC2   0.020
 NFD  plan-2  HC4   0.020
 NFD  plan-2  HC5   0.020
 NFD  plan-2  HC6   0.020
 NFD  plan-3  N1A   0.020
 NFD  plan-3  C2A   0.020
 NFD  plan-3  F2A   0.020
 NFD  plan-3  N3A   0.020
 NFD  plan-3  C4A   0.020
 NFD  plan-3  C5A   0.020
 NFD  plan-3  C6A   0.020
 NFD  plan-3  N6A   0.020
 NFD  plan-3  N7A   0.020
 NFD  plan-3  C8A   0.020
 NFD  plan-3  N9A   0.020
 NFD  plan-3  C1'A  0.020
 NFD  plan-3  HC8   0.020
 NFD  plan-4  C3N   0.020
 NFD  plan-4  C7N   0.020
 NFD  plan-4  NN7   0.020
 NFD  plan-4  O7N   0.020
 NFD  plan-4  HNN7  0.020
 NFD  plan-4  HNNA  0.020

