# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug 28 11:13:28 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[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
 NAP  NAP  'Unknown                  '  ligand  73  48  .  2022-10-18  2022-10-18  'Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model'

data_comp_NAP
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
 NAP  PA    P  P      0   1.399  17.3674  26.4266  11.4380
 NAP  O1A   O  O      0  -0.791  16.9081  25.5100  12.5249
 NAP  O2A   O  OP    -1  -0.780  18.7572  26.3574  10.8825
 NAP  O5B   O  O2     0  -0.611  16.2713  26.2586  10.2329
 NAP  C5B   C  CH2    0  -0.185  16.4268  26.9969   9.0408
 NAP  C4B   C  CR15   0  -0.004  16.4015  26.0404   7.8547
 NAP  O4B   O  O      0  -0.493  16.6744  26.7827   6.6676
 NAP  C3B   C  CR15   0  -0.028  17.4533  24.9155   7.9444
 NAP  O3B   O  OH1    0  -0.683  16.9218  23.6587   8.2491
 NAP  C2B   C  CR15   0  -0.022  18.1080  24.9367   6.5484
 NAP  O2B   O  O2     0  -0.673  17.3778  24.0677   5.7444
 NAP  C1B   C  CR15   0   0.117  17.8849  26.3780   6.0923
 NAP  N9A   N  NR5    0  -0.533  18.9693  27.2820   6.4523
 NAP  C8A   C  CR15   0   0.092  19.7215  27.3390   7.5967
 NAP  N7A   N  N      0  -0.451  20.5838  28.3129   7.6059
 NAP  C5A   C  CR56   0  -0.013  20.3945  28.9454   6.4051
 NAP  C6A   C  CR6    0   0.452  21.0007  30.0651   5.8074
 NAP  N6A   N  NH2    0  -0.818  21.9888  30.7484   6.3906
 NAP  N1A   N  N      0  -0.475  20.5675  30.4429   4.6001
 NAP  C2A   C  CR16   0   0.039  19.5905  29.7506   4.0182
 NAP  N3A   N  N      0  -0.455  18.9492  28.6907   4.4761
 NAP  C4A   C  CR56   0   0.495  19.3918  28.3251   5.6775
 NAP  O3    O  O2     0  -0.752  17.1580  28.0038  11.8635
 NAP  PN    P  P      0   1.371  15.8661  28.6998  12.6014
 NAP  O1N   O  O      0  -0.783  14.5959  28.0460  12.1745
 NAP  O2N   O  OP    -1  -0.797  16.0900  30.1748  12.4847
 NAP  O5D   O  O2     0  -0.610  16.0903  28.2396  14.1690
 NAP  C5D   C  CH2    0  -0.185  16.8875  28.9885  15.0476
 NAP  C4D   C  CH1    0  -0.063  18.3813  28.8740  14.7496
 NAP  O4D   O  O2     0  -0.491  19.1019  29.6063  15.7689
 NAP  C3D   C  CH1    0  -0.033  18.9407  27.4644  14.8175
 NAP  O3D   O  OH1    0  -0.664  20.1444  27.4397  14.0971
 NAP  C2D   C  CH1    0  -0.025  19.2102  27.3301  16.3193
 NAP  O2D   O  OH1    0  -0.651  20.1674  26.3870  16.6861
 NAP  C1D   C  CH1    0   0.200  19.7215  28.7401  16.6381
 NAP  N1N   N  NR6    1  -0.460  19.4047  29.1116  18.0506
 NAP  C2N   C  CR16   0   0.089  18.3491  29.8762  18.3471
 NAP  C3N   C  CR6    0  -0.150  18.0231  30.1451  19.6594
 NAP  C7N   C  C      0   0.507  16.8144  30.9604  20.0207
 NAP  O7N   O  O      0  -0.454  16.2206  30.7245  21.0577
 NAP  N7N   N  NH2    0  -0.807  16.4620  31.8998  19.1382
 NAP  C4N   C  CR16   0  -0.087  18.8015  29.5918  20.6691
 NAP  C5N   C  CR16   0  -0.337  19.9064  28.8276  20.3349
 NAP  C6N   C  CR16   0   0.097  20.1901  28.6010  19.0094
 NAP  P2B   P  P      0   1.231  18.1595  23.4607   4.3177
 NAP  O1X   O  O      0  -0.887  19.4131  22.7807   4.8469
 NAP  O2X   O  OP    -1  -0.880  17.0769  22.5348   3.7933
 NAP  O3X   O  OP    -1  -0.874  18.4205  24.7101   3.4857
 NAP  H51A  H  HCH2   0   0.229  15.6142  27.7254   8.9582
 NAP  H52A  H  HCH2   0   0.208  17.3651  27.5609   9.0268
 NAP  H4B   H  HCR5   0   0.235  15.4030  25.5986   7.7608
 NAP  H3B   H  HCR5   0   0.250  18.1867  25.1456   8.7214
 NAP  HO3A  H  HOH1   0   0.438  16.6866  23.2741   7.3906
 NAP  H2B   H  HCR5   0   0.231  19.1720  24.6720   6.5792
 NAP  H1B   H  HCR5   0   0.284  17.8110  26.4247   5.0061
 NAP  H8A   H  HCR5   0   0.301  19.5878  26.6458   8.4133
 NAP  H61A  H  HNH2   0   0.401  22.3372  31.5900   5.9651
 NAP  H62A  H  HNH2   0   0.409  22.2737  30.5409   7.3315
 NAP  H2A   H  HCR6   0   0.249  19.2837  30.1098   3.0417
 NAP  H51N  H  HCH2   0   0.238  16.6133  30.0484  15.0403
 NAP  H52N  H  HCH2   0   0.220  16.6784  28.6066  16.0516
 NAP  H4D   H  HCH1   0   0.276  18.6129  29.3431  13.7926
 NAP  H3D   H  HCH1   0   0.272  18.2264  26.7197  14.4532
 NAP  HO3N  H  HOH1   0   0.453  20.5546  26.5783  14.2256
 NAP  H2D   H  HCH1   0   0.265  18.2596  27.1607  16.8399
 NAP  HO2N  H  HOH1   0   0.474  19.7313  25.5460  16.8548
 NAP  H1D   H  HCH1   0   0.302  20.8116  28.8019  16.5647
 NAP  H2N   H  HCR6   0   0.339  17.7774  30.2534  17.5135
 NAP  H71N  H  HNH2   0   0.423  17.0710  32.2056  18.3978
 NAP  H72N  H  HNH2   0   0.420  15.6634  32.4839  19.3311
 NAP  H4N   H  HCR6   0   0.318  18.5560  29.7709  21.7068
 NAP  H5N   H  HCR6   0   0.324  20.5503  28.4052  21.0910
 NAP  H6N   H  HCR6   0   0.358  21.0398  28.0159  18.6908

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
 NAP  PA   O1A   deloc     1.494  0.020  1.494
 NAP  PA   O2A   deloc     1.498  0.020  1.498
 NAP  PA   O5B   single    1.638  0.020  1.638
 NAP  PA   O3    single    1.647  0.020  1.647
 NAP  O5B  C5B   single    1.411  0.020  1.411
 NAP  C5B  C4B   single    1.524  0.020  1.524
 NAP  C5B  H51A  single    0.970  0.020  1.090
 NAP  C5B  H52A  single    0.970  0.020  1.090
 NAP  C4B  O4B   single    1.426  0.020  1.426
 NAP  C4B  C3B   single    1.543  0.020  1.543
 NAP  C4B  H4B   single    0.970  0.020  1.090
 NAP  O4B  C1B   single    1.400  0.020  1.400
 NAP  C3B  O3B   single    1.398  0.020  1.398
 NAP  C3B  C2B   single    1.542  0.020  1.542
 NAP  C3B  H3B   single    0.970  0.020  1.090
 NAP  O3B  HO3A  single    0.850  0.020  0.980
 NAP  C2B  O2B   single    1.391  0.020  1.391
 NAP  C2B  C1B   single    1.528  0.020  1.528
 NAP  C2B  H2B   single    0.970  0.020  1.090
 NAP  O2B  P2B   single    1.736  0.020  1.736
 NAP  C1B  N9A   single    1.457  0.020  1.457
 NAP  C1B  H1B   single    0.970  0.020  1.090
 NAP  N9A  C8A   aromatic  1.371  0.020  1.371
 NAP  N9A  C4A   aromatic  1.366  0.020  1.366
 NAP  C8A  N7A   aromatic  1.301  0.020  1.301
 NAP  C8A  H8A   single    0.930  0.020  1.080
 NAP  N7A  C5A   aromatic  1.370  0.020  1.370
 NAP  C5A  C6A   aromatic  1.406  0.020  1.406
 NAP  C5A  C4A   aromatic  1.385  0.020  1.385
 NAP  C6A  N6A   single    1.335  0.020  1.335
 NAP  C6A  N1A   aromatic  1.337  0.020  1.337
 NAP  N6A  H61A  single    0.860  0.020  1.020
 NAP  N6A  H62A  single    0.860  0.020  1.020
 NAP  N1A  C2A   aromatic  1.331  0.020  1.331
 NAP  C2A  N3A   aromatic  1.321  0.020  1.321
 NAP  C2A  H2A   single    0.930  0.020  1.080
 NAP  N3A  C4A   aromatic  1.332  0.020  1.332
 NAP  O3   PN    single    1.643  0.020  1.643
 NAP  PN   O1N   deloc     1.491  0.020  1.491
 NAP  PN   O2N   deloc     1.496  0.020  1.496
 NAP  PN   O5D   single    1.649  0.020  1.649
 NAP  O5D  C5D   single    1.403  0.020  1.403
 NAP  C5D  C4D   single    1.527  0.020  1.527
 NAP  C5D  H51N  single    0.970  0.020  1.090
 NAP  C5D  H52N  single    0.970  0.020  1.090
 NAP  C4D  O4D   single    1.447  0.020  1.447
 NAP  C4D  C3D   single    1.518  0.020  1.518
 NAP  C4D  H4D   single    0.970  0.020  1.090
 NAP  O4D  C1D   single    1.375  0.020  1.375
 NAP  C3D  O3D   single    1.403  0.020  1.403
 NAP  C3D  C2D   single    1.532  0.020  1.532
 NAP  C3D  H3D   single    0.970  0.020  1.090
 NAP  O3D  HO3N  single    0.850  0.020  0.980
 NAP  C2D  O2D   single    1.393  0.020  1.393
 NAP  C2D  C1D   single    1.533  0.020  1.533
 NAP  C2D  H2D   single    0.970  0.020  1.090
 NAP  O2D  HO2N  single    0.850  0.020  0.980
 NAP  C1D  N1N   single    1.495  0.020  1.495
 NAP  C1D  H1D   single    0.970  0.020  1.090
 NAP  N1N  C2N   aromatic  1.337  0.020  1.337
 NAP  N1N  C6N   aromatic  1.340  0.020  1.340
 NAP  C2N  C3N   aromatic  1.379  0.020  1.379
 NAP  C2N  H2N   single    0.930  0.020  1.080
 NAP  C3N  C7N   single    1.502  0.020  1.502
 NAP  C3N  C4N   aromatic  1.390  0.020  1.390
 NAP  C7N  O7N   double    1.218  0.020  1.218
 NAP  C7N  N7N   single    1.336  0.020  1.336
 NAP  N7N  H71N  single    0.860  0.020  1.020
 NAP  N7N  H72N  single    0.860  0.020  1.020
 NAP  C4N  C5N   aromatic  1.384  0.020  1.384
 NAP  C4N  H4N   single    0.930  0.020  1.080
 NAP  C5N  C6N   aromatic  1.374  0.020  1.374
 NAP  C5N  H5N   single    0.930  0.020  1.080
 NAP  C6N  H6N   single    0.930  0.020  1.080
 NAP  P2B  O1X   deloc     1.521  0.020  1.521
 NAP  P2B  O2X   deloc     1.518  0.020  1.518
 NAP  P2B  O3X   deloc     1.524  0.020  1.524

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
 NAP  O3    PA   O5B   101.73  3.000
 NAP  O3    PA   O2A   104.94  3.000
 NAP  O5B   PA   O2A   110.08  3.000
 NAP  O3    PA   O1A   111.13  3.000
 NAP  O5B   PA   O1A   105.47  3.000
 NAP  O2A   PA   O1A   121.77  3.000
 NAP  C5B   O5B  PA    119.63  3.000
 NAP  H52A  C5B  H51A  107.01  3.000
 NAP  H52A  C5B  C4B   109.12  3.000
 NAP  H51A  C5B  C4B   110.29  3.000
 NAP  H52A  C5B  O5B   112.01  3.000
 NAP  H51A  C5B  O5B   109.29  3.000
 NAP  C4B   C5B  O5B   109.11  3.000
 NAP  H4B   C4B  C3B   109.40  3.000
 NAP  H4B   C4B  O4B   108.23  3.000
 NAP  C3B   C4B  O4B   107.30  3.000
 NAP  H4B   C4B  C5B   109.57  3.000
 NAP  C3B   C4B  C5B   113.65  3.000
 NAP  O4B   C4B  C5B   108.54  3.000
 NAP  C1B   O4B  C4B   110.92  3.000
 NAP  H3B   C3B  C2B   110.84  3.000
 NAP  H3B   C3B  O3B   106.83  3.000
 NAP  C2B   C3B  O3B   111.78  3.000
 NAP  H3B   C3B  C4B   110.20  3.000
 NAP  C2B   C3B  C4B   103.11  3.000
 NAP  O3B   C3B  C4B   114.14  3.000
 NAP  HO3A  O3B  C3B   104.82  3.000
 NAP  H2B   C2B  C1B   112.19  3.000
 NAP  H2B   C2B  O2B   112.00  3.000
 NAP  C1B   C2B  O2B   109.88  3.000
 NAP  H2B   C2B  C3B   112.53  3.000
 NAP  C1B   C2B  C3B   102.78  3.000
 NAP  O2B   C2B  C3B   106.96  3.000
 NAP  P2B   O2B  C2B   117.19  3.000
 NAP  H1B   C1B  N9A   105.68  3.000
 NAP  H1B   C1B  C2B   110.36  3.000
 NAP  N9A   C1B  C2B   113.75  3.000
 NAP  H1B   C1B  O4B   109.79  3.000
 NAP  N9A   C1B  O4B   111.26  3.000
 NAP  C2B   C1B  O4B   106.03  3.000
 NAP  C4A   N9A  C8A   105.78  3.000
 NAP  C4A   N9A  C1B   124.31  3.000
 NAP  C8A   N9A  C1B   129.84  3.000
 NAP  H8A   C8A  N7A   123.89  3.000
 NAP  H8A   C8A  N9A   122.47  3.000
 NAP  N7A   C8A  N9A   113.63  3.000
 NAP  C5A   N7A  C8A   104.35  3.000
 NAP  C4A   C5A  C6A   116.44  3.000
 NAP  C4A   C5A  N7A   110.70  3.000
 NAP  C6A   C5A  N7A   132.86  3.000
 NAP  N1A   C6A  N6A   119.30  3.000
 NAP  N1A   C6A  C5A   117.96  3.000
 NAP  N6A   C6A  C5A   122.73  3.000
 NAP  H62A  N6A  H61A  118.10  3.000
 NAP  H62A  N6A  C6A   120.87  3.000
 NAP  H61A  N6A  C6A   120.00  3.000
 NAP  C2A   N1A  C6A   119.04  3.000
 NAP  H2A   C2A  N3A   116.13  3.000
 NAP  H2A   C2A  N1A   115.39  3.000
 NAP  N3A   C2A  N1A   128.47  3.000
 NAP  C4A   N3A  C2A   111.82  3.000
 NAP  N3A   C4A  C5A   126.26  3.000
 NAP  N3A   C4A  N9A   128.20  3.000
 NAP  C5A   C4A  N9A   105.53  3.000
 NAP  PN    O3   PA    128.45  3.000
 NAP  O5D   PN   O2N   109.20  3.000
 NAP  O5D   PN   O1N   105.40  3.000
 NAP  O2N   PN   O1N   122.51  3.000
 NAP  O5D   PN   O3    101.64  3.000
 NAP  O2N   PN   O3    105.36  3.000
 NAP  O1N   PN   O3    110.83  3.000
 NAP  C5D   O5D  PN    121.57  3.000
 NAP  H52N  C5D  H51N  107.22  3.000
 NAP  H52N  C5D  C4D   109.86  3.000
 NAP  H51N  C5D  C4D   108.43  3.000
 NAP  H52N  C5D  O5D   106.24  3.000
 NAP  H51N  C5D  O5D   111.73  3.000
 NAP  C4D   C5D  O5D   113.17  3.000
 NAP  H4D   C4D  C3D   111.12  3.000
 NAP  H4D   C4D  O4D   107.13  3.000
 NAP  C3D   C4D  O4D   104.76  3.000
 NAP  H4D   C4D  C5D   110.28  3.000
 NAP  C3D   C4D  C5D   114.92  3.000
 NAP  O4D   C4D  C5D   108.16  3.000
 NAP  C1D   O4D  C4D   110.54  3.000
 NAP  H3D   C3D  C2D   112.43  3.000
 NAP  H3D   C3D  O3D   112.15  3.000
 NAP  C2D   C3D  O3D   110.55  3.000
 NAP  H3D   C3D  C4D   112.11  3.000
 NAP  C2D   C3D  C4D   100.96  3.000
 NAP  O3D   C3D  C4D   108.03  3.000
 NAP  HO3N  O3D  C3D   108.22  3.000
 NAP  H2D   C2D  C1D   109.41  3.000
 NAP  H2D   C2D  O2D   111.46  3.000
 NAP  C1D   C2D  O2D   109.80  3.000
 NAP  H2D   C2D  C3D   109.05  3.000
 NAP  C1D   C2D  C3D   100.48  3.000
 NAP  O2D   C2D  C3D   116.01  3.000
 NAP  HO2N  O2D  C2D   109.05  3.000
 NAP  H1D   C1D  N1N   105.10  3.000
 NAP  H1D   C1D  C2D   111.72  3.000
 NAP  N1N   C1D  C2D   110.76  3.000
 NAP  H1D   C1D  O4D   111.78  3.000
 NAP  N1N   C1D  O4D   110.21  3.000
 NAP  C2D   C1D  O4D   107.32  3.000
 NAP  C6N   N1N  C2N   121.46  3.000
 NAP  C6N   N1N  C1D   117.20  3.000
 NAP  C2N   N1N  C1D   121.28  3.000
 NAP  H2N   C2N  C3N   122.82  3.000
 NAP  H2N   C2N  N1N   116.56  3.000
 NAP  C3N   C2N  N1N   120.63  3.000
 NAP  C4N   C3N  C7N   119.47  3.000
 NAP  C4N   C3N  C2N   118.78  3.000
 NAP  C7N   C3N  C2N   121.68  3.000
 NAP  N7N   C7N  O7N   124.74  3.000
 NAP  N7N   C7N  C3N   115.78  3.000
 NAP  O7N   C7N  C3N   119.47  3.000
 NAP  H72N  N7N  H71N  116.38  3.000
 NAP  H72N  N7N  C7N   119.34  3.000
 NAP  H71N  N7N  C7N   122.68  3.000
 NAP  H4N   C4N  C5N   120.29  3.000
 NAP  H4N   C4N  C3N   120.28  3.000
 NAP  C5N   C4N  C3N   119.43  3.000
 NAP  H5N   C5N  C6N   119.21  3.000
 NAP  H5N   C5N  C4N   121.54  3.000
 NAP  C6N   C5N  C4N   119.25  3.000
 NAP  H6N   C6N  C5N   122.44  3.000
 NAP  H6N   C6N  N1N   117.16  3.000
 NAP  C5N   C6N  N1N   120.40  3.000
 NAP  O3X   P2B  O2X   115.70  3.000
 NAP  O3X   P2B  O1X   114.54  3.000
 NAP  O2X   P2B  O1X   115.80  3.000
 NAP  O3X   P2B  O2B   103.84  3.000
 NAP  O2X   P2B  O2B   100.14  3.000
 NAP  O1X   P2B  O2B   103.97  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
 NAP  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NAP  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NAP  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NAP  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NAP  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NAP  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NAP  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NAP  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NAP  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NAP  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NAP  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NAP  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NAP  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NAP  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NAP  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NAP  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NAP  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NAP  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NAP  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NAP  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NAP  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NAP  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NAP  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NAP  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 NAP  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 NAP  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 NAP  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 NAP  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 NAP  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 NAP  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 NAP  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 NAP  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NAP  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 NAP  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 NAP  CONST_35  H8A   C8A  N7A  C5A   180.00   0.0  0
 NAP  CONST_36  H2A   C2A  N1A  C6A   180.00   0.0  0
 NAP  CONST_37  H8A   C8A  N9A  C4A   180.00   0.0  0
 NAP  CONST_38  H2A   C2A  N3A  C4A   180.00   0.0  0
 NAP  CONST_39  H2N   C2N  N1N  C1D     0.00   0.0  0
 NAP  CONST_40  H6N   C6N  N1N  C1D     0.00   0.0  0
 NAP  CONST_41  H5N   C5N  C6N  N1N   180.00   0.0  0
 NAP  CONST_42  H6N   C6N  N1N  C2N   180.00   0.0  0
 NAP  CONST_43  H4N   C4N  C3N  C2N   180.00   0.0  0
 NAP  CONST_44  H5N   C5N  C4N  C3N   180.00   0.0  0
 NAP  CONST_45  H2N   C2N  C3N  C4N   180.00   0.0  0
 NAP  CONST_46  H6N   C6N  C5N  C4N   180.00   0.0  0
 NAP  CONST_47  H2N   C2N  N1N  C6N   180.00   0.0  0
 NAP  CONST_48  H4N   C4N  C5N  C6N   180.00   0.0  0
 NAP  CONST_49  H61A  N6A  C6A  C5A   180.00   0.0  0
 NAP  CONST_50  H62A  N6A  C6A  C5A     0.00   0.0  0
 NAP  CONST_51  H61A  N6A  C6A  N1A     0.00   0.0  0
 NAP  CONST_52  H62A  N6A  C6A  N1A   180.00   0.0  0
 NAP  CONST_53  H71N  N7N  C7N  C3N     0.00   0.0  0
 NAP  CONST_54  H72N  N7N  C7N  C3N   180.00   0.0  0
 NAP  CONST_55  H71N  N7N  C7N  O7N   180.00   0.0  0
 NAP  CONST_56  H72N  N7N  C7N  O7N     0.00   0.0  0
 NAP  Var_01    O7N   C7N  C3N  C2N   148.18  30.0  2
 NAP  Var_02    N7N   C7N  C3N  C2N   -30.91  30.0  2
 NAP  Var_03    C4N   C3N  C7N  O7N   -28.72  30.0  2
 NAP  Var_04    C4N   C3N  C7N  N7N   152.19  30.0  2
 NAP  Var_05    C4B   C5B  O5B  PA    126.32  30.0  3
 NAP  Var_06    O1X   P2B  O2B  C2B    57.43  30.0  3
 NAP  Var_07    O2X   P2B  O2B  C2B   177.43  30.0  3
 NAP  Var_08    O3X   P2B  O2B  C2B   -62.72  30.0  3
 NAP  Var_09    C4D   C5D  O5D  PN    -72.34  30.0  3
 NAP  Var_10    O1N   PN   O3   PA    -34.01  30.0  3
 NAP  Var_11    O2N   PN   O3   PA   -168.50  30.0  3
 NAP  Var_12    O5D   PN   O3   PA     77.62  30.0  3
 NAP  Var_13    C5B   O5B  PA   O1A  -179.65  30.0  3
 NAP  Var_14    PN    O3   PA   O1A   -43.17  30.0  3
 NAP  Var_15    C5B   O5B  PA   O2A   -46.59  30.0  3
 NAP  Var_16    PN    O3   PA   O2A  -176.59  30.0  3
 NAP  Var_17    PN    O3   PA   O5B    68.68  30.0  3
 NAP  Var_18    O3    PA   O5B  C5B    64.28  30.0  2
 NAP  Var_19    C5D   O5D  PN   O3     86.90  30.0  3
 NAP  Var_20    C5D   O5D  PN   O1N  -157.42  30.0  3
 NAP  Var_21    C5D   O5D  PN   O2N   -24.09  30.0  3
 NAP  Var_22    H51A  C5B  O5B  PA   -113.03  30.0  3
 NAP  Var_23    H52A  C5B  O5B  PA      5.38  30.0  3
 NAP  Var_24    H51N  C5D  O5D  PN     50.40  30.0  3
 NAP  Var_25    H52N  C5D  O5D  PN    167.03  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
 NAP  chir_02  C4B  C5B  O4B  C3B  negativ
 NAP  chir_03  C3B  O3B  C4B  C2B  positiv
 NAP  chir_04  C2B  O2B  C3B  C1B  positiv
 NAP  chir_05  C1B  O4B  N9A  C2B  negativ
 NAP  chir_06  C4D  C5D  O4D  C3D  negativ
 NAP  chir_07  C3D  O3D  C4D  C2D  positiv
 NAP  chir_08  C2D  O2D  C3D  C1D  positiv
 NAP  chir_09  C1D  O4D  N1N  C2D  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
 NAP  plan-1  C6A   0.020
 NAP  plan-1  N6A   0.020
 NAP  plan-1  H61A  0.020
 NAP  plan-1  H62A  0.020
 NAP  plan-2  C1D   0.020
 NAP  plan-2  N1N   0.020
 NAP  plan-2  C2N   0.020
 NAP  plan-2  C3N   0.020
 NAP  plan-2  C7N   0.020
 NAP  plan-2  C4N   0.020
 NAP  plan-2  C5N   0.020
 NAP  plan-2  C6N   0.020
 NAP  plan-2  H2N   0.020
 NAP  plan-2  H4N   0.020
 NAP  plan-2  H5N   0.020
 NAP  plan-2  H6N   0.020
 NAP  plan-3  C1B   0.020
 NAP  plan-3  N9A   0.020
 NAP  plan-3  C8A   0.020
 NAP  plan-3  N7A   0.020
 NAP  plan-3  C5A   0.020
 NAP  plan-3  C6A   0.020
 NAP  plan-3  N6A   0.020
 NAP  plan-3  N1A   0.020
 NAP  plan-3  C2A   0.020
 NAP  plan-3  N3A   0.020
 NAP  plan-3  C4A   0.020
 NAP  plan-3  H8A   0.020
 NAP  plan-3  H2A   0.020
 NAP  plan-4  C3N   0.020
 NAP  plan-4  C7N   0.020
 NAP  plan-4  O7N   0.020
 NAP  plan-4  N7N   0.020
 NAP  plan-4  H71N  0.020
 NAP  plan-4  H72N  0.020

