# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 11:01:09 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: [(2R,3R,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxy-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)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)ncnc45)[C@@H](O)[C@H]2F
#
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
 2NF  2NF  '[(2R,3R,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate'  ligand  69  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2NF
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
 2NF  O7N   O  O      0  -0.453  -4.6758  -3.4051   2.2723
 2NF  C7N   C  C      0   0.526  -4.4209  -2.3455   2.8204
 2NF  N7N   N  NH2    0  -0.746  -4.8530  -2.0020   4.0348
 2NF  C3N   C  CR6    0  -0.129  -3.5737  -1.3274   2.1111
 2NF  C4N   C  CR16   0  -0.111  -3.5551   0.0338   2.4050
 2NF  C5N   C  CR16   0  -0.294  -2.7433   0.8771   1.6703
 2NF  C6N   C  CR16   0   0.007  -1.9723   0.3656   0.6502
 2NF  C2N   C  CR16   0   0.005  -2.7950  -1.7800   1.0703
 2NF  N1N   N  NR6    1  -0.415  -2.0332  -0.9398   0.3597
 2NF  C1D   C  CR15   0   0.119  -1.1378  -1.5249  -0.7071
 2NF  C2D   C  CR15   0   0.153  -1.9399  -2.2914  -1.7592
 2NF  F2D   F  F      0  -0.336  -1.0803  -3.2159  -2.3178
 2NF  C3D   C  CR15   0  -0.013  -2.2458  -1.1977  -2.7749
 2NF  O3D   O  OH1    0  -0.676  -2.4408  -1.6399  -4.0782
 2NF  O4D   O  O      0  -0.399  -0.4802  -0.5252  -1.3689
 2NF  C4D   C  CR15   0  -0.032  -1.0062  -0.3064  -2.6847
 2NF  C5D   C  CH2    0  -0.107  -1.3572   1.1472  -2.9014
 2NF  O5D   O  O2     0  -0.604  -0.2179   1.9642  -2.8189
 2NF  PN    P  P      0   1.359  -0.2722   3.3760  -1.9803
 2NF  O1N   O  O      0  -0.702   0.9154   4.1683  -2.4156
 2NF  O2N   O  OP    -1  -0.796  -1.6594   3.9332  -2.0503
 2NF  O3    O  O2     0  -0.766  -0.0181   2.7713  -0.4670
 2NF  PA    P  P      0   1.366   0.6682   3.6510   0.7363
 2NF  O1A   O  O      0  -0.900  -0.0036   4.9849   0.8093
 2NF  O2A   O  OP    -1  -0.675   2.1631   3.5493   0.6659
 2NF  O5B   O  O2     0  -0.632   0.1180   2.7491   2.0008
 2NF  C5B   C  CH2    0  -0.189   1.0020   2.0969   2.8808
 2NF  C4B   C  CH1    0  -0.063   0.7233   0.6041   2.9521
 2NF  O4B   O  O2     0  -0.496   0.6954   0.0207   1.6496
 2NF  C1B   C  CH1    0   0.204   1.7972  -0.8211   1.4553
 2NF  C2B   C  CH1    0  -0.034   2.7929  -0.4478   2.5505
 2NF  O2B   O  OH1    0  -0.670   3.6583  -1.5159   2.7930
 2NF  C3B   C  CH1    0  -0.014   1.8378  -0.1135   3.7031
 2NF  O3B   O  OH1    0  -0.644   1.3235  -1.2826   4.2851
 2NF  N9A   N  NR5    0  -0.526   2.2822  -0.6740   0.1111
 2NF  C8A   C  CR15   0   0.111   2.6452   0.4839  -0.5302
 2NF  N7A   N  N      0  -0.413   2.9333   0.3037  -1.7838
 2NF  C5A   C  CR56   0  -0.112   2.7288  -1.0350  -1.9971
 2NF  C6A   C  CR6    0   0.449   2.8090  -1.8449  -3.1409
 2NF  N6A   N  NH2    0  -0.813   3.1959  -1.3762  -4.3331
 2NF  C4A   C  CR56   0   0.499   2.3154  -1.6598  -0.8328
 2NF  N3A   N  N      0  -0.458   1.9995  -2.9449  -0.6943
 2NF  C2A   C  CR16   0   0.028   2.1128  -3.6044  -1.8349
 2NF  N1A   N  N      0  -0.396   2.4935  -3.1400  -3.0205
 2NF  HN7N  H  HNH2   0   0.420  -5.4229  -2.6471   4.5588
 2NF  HN7A  H  HNH2   0   0.448  -4.5276  -1.1867   4.5252
 2NF  H4N   H  HCR6   0   0.260  -4.1658   0.4472   3.1963
 2NF  H5N   H  HCR6   0   0.299  -2.6880   1.9327   1.8863
 2NF  H6N   H  HCR6   0   0.388  -1.2945   0.9822   0.0815
 2NF  H2N   H  HCR6   0   0.335  -2.7587  -2.8271   0.8063
 2NF  H1D   H  HCR5   0   0.265  -0.4414  -2.1757  -0.1725
 2NF  H2D   H  HCR5   0   0.298  -2.8202  -2.8199  -1.3915
 2NF  H3D   H  HCR5   0   0.209  -3.1180  -0.6443  -2.3973
 2NF  HO3D  H  HOH1   0   0.459  -3.3561  -1.9182  -4.1808
 2NF  H4D   H  HCR5   0   0.243  -0.2468  -0.6280  -3.4050
 2NF  H5D   H  HCH2   0   0.203  -1.8070   1.2258  -3.8985
 2NF  H5DA  H  HCH2   0   0.172  -2.1346   1.4446  -2.1897
 2NF  H5B   H  HCH2   0   0.247   2.0410   2.2732   2.5912
 2NF  H5BA  H  HCH2   0   0.239   0.8736   2.5035   3.8899
 2NF  H4B   H  HCH1   0   0.265  -0.2476   0.4287   3.4255
 2NF  H1B   H  HCH1   0   0.279   1.5202  -1.8765   1.5596
 2NF  H2B   H  HCH1   0   0.308   3.3384   0.4592   2.2611
 2NF  HO2B  H  HOH1   0   0.463   4.4365  -1.1874   3.2543
 2NF  H3B   H  HCH1   0   0.242   2.3112   0.5365   4.4513
 2NF  HO3B  H  HOH1   0   0.440   2.0636  -1.8724   4.4718
 2NF  H8A   H  HCR5   0   0.269   2.6638   1.4401  -0.0238
 2NF  HN6A  H  HNH2   0   0.409   3.3071  -0.3878  -4.4768
 2NF  HN6B  H  HNH2   0   0.407   3.1044  -1.9573  -5.1487
 2NF  H2A   H  HCR6   0   0.223   1.8642  -4.6598  -1.8035

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
 2NF  O7N  C7N   double    1.220  0.020  1.220
 2NF  C7N  C3N   single    1.502  0.020  1.502
 2NF  C7N  N7N   single    1.334  0.020  1.334
 2NF  N7N  HN7N  single    0.860  0.020  1.020
 2NF  N7N  HN7A  single    0.860  0.020  1.020
 2NF  C3N  C2N   aromatic  1.376  0.020  1.376
 2NF  C4N  C3N   aromatic  1.393  0.020  1.393
 2NF  C4N  C5N   aromatic  1.382  0.020  1.382
 2NF  C4N  H4N   single    0.930  0.020  1.080
 2NF  C5N  C6N   aromatic  1.377  0.020  1.377
 2NF  C5N  H5N   single    0.930  0.020  1.080
 2NF  C6N  N1N   aromatic  1.339  0.020  1.339
 2NF  C6N  H6N   single    0.930  0.020  1.080
 2NF  C2N  N1N   aromatic  1.338  0.020  1.338
 2NF  C2N  H2N   single    0.930  0.020  1.080
 2NF  N1N  C1D   single    1.511  0.020  1.511
 2NF  C1D  H1D   single    0.970  0.020  1.090
 2NF  C2D  C1D   single    1.529  0.020  1.529
 2NF  C2D  F2D   single    1.380  0.020  1.380
 2NF  C2D  H2D   single    0.970  0.020  1.090
 2NF  C3D  C2D   single    1.524  0.020  1.524
 2NF  C3D  O3D   single    1.390  0.020  1.390
 2NF  C3D  H3D   single    0.970  0.020  1.090
 2NF  O3D  HO3D  single    0.850  0.020  0.980
 2NF  O4D  C1D   single    1.367  0.020  1.367
 2NF  C4D  C3D   single    1.529  0.020  1.529
 2NF  C4D  O4D   single    1.434  0.020  1.434
 2NF  C4D  H4D   single    0.970  0.020  1.090
 2NF  C5D  C4D   single    1.511  0.020  1.511
 2NF  C5D  O5D   single    1.404  0.020  1.404
 2NF  C5D  H5D   single    0.970  0.020  1.090
 2NF  C5D  H5DA  single    0.970  0.020  1.090
 2NF  PN   O5D   single    1.643  0.020  1.643
 2NF  PN   O2N   deloc     1.497  0.020  1.497
 2NF  O1N  PN    deloc     1.493  0.020  1.493
 2NF  O3   PN    single    1.649  0.020  1.649
 2NF  PA   O3    single    1.641  0.020  1.641
 2NF  PA   O5B   single    1.648  0.020  1.648
 2NF  O1A  PA    deloc     1.495  0.020  1.495
 2NF  O2A  PA    deloc     1.500  0.020  1.500
 2NF  O5B  C5B   single    1.408  0.020  1.408
 2NF  C5B  C4B   single    1.520  0.020  1.520
 2NF  C5B  H5B   single    0.970  0.020  1.090
 2NF  C5B  H5BA  single    0.970  0.020  1.090
 2NF  C4B  O4B   single    1.428  0.020  1.428
 2NF  C4B  H4B   single    0.970  0.020  1.090
 2NF  C1B  O4B   single    1.400  0.020  1.400
 2NF  C1B  N9A   single    1.437  0.020  1.437
 2NF  C1B  H1B   single    0.970  0.020  1.090
 2NF  C2B  C1B   single    1.527  0.020  1.527
 2NF  C2B  H2B   single    0.970  0.020  1.090
 2NF  O2B  C2B   single    1.396  0.020  1.396
 2NF  O2B  HO2B  single    0.850  0.020  0.980
 2NF  C3B  C4B   single    1.524  0.020  1.524
 2NF  C3B  C2B   single    1.534  0.020  1.534
 2NF  C3B  H3B   single    0.970  0.020  1.090
 2NF  O3B  C3B   single    1.404  0.020  1.404
 2NF  O3B  HO3B  single    0.850  0.020  0.980
 2NF  N9A  C4A   aromatic  1.365  0.020  1.365
 2NF  C8A  N9A   aromatic  1.372  0.020  1.372
 2NF  C8A  N7A   aromatic  1.299  0.020  1.299
 2NF  C8A  H8A   single    0.930  0.020  1.080
 2NF  N7A  C5A   aromatic  1.371  0.020  1.371
 2NF  C5A  C6A   aromatic  1.404  0.020  1.404
 2NF  C6A  N6A   single    1.338  0.020  1.338
 2NF  C6A  N1A   aromatic  1.338  0.020  1.338
 2NF  N6A  HN6A  single    0.860  0.020  1.020
 2NF  N6A  HN6B  single    0.860  0.020  1.020
 2NF  C4A  C5A   aromatic  1.384  0.020  1.384
 2NF  C4A  N3A   aromatic  1.331  0.020  1.331
 2NF  N3A  C2A   aromatic  1.322  0.020  1.322
 2NF  C2A  N1A   aromatic  1.329  0.020  1.329
 2NF  C2A  H2A   single    0.930  0.020  1.080

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
 2NF  C3N   C7N  N7N   115.97  3.000
 2NF  N7N   C7N  O7N   124.40  3.000
 2NF  C3N   C7N  O7N   119.63  3.000
 2NF  HN7A  N7N  HN7N  116.65  3.000
 2NF  HN7A  N7N  C7N   123.23  3.000
 2NF  HN7N  N7N  C7N   119.45  3.000
 2NF  C2N   C3N  C4N   118.26  3.000
 2NF  C4N   C3N  C7N   124.76  3.000
 2NF  C2N   C3N  C7N   116.95  3.000
 2NF  H4N   C4N  C5N   119.17  3.000
 2NF  H4N   C4N  C3N   121.36  3.000
 2NF  C5N   C4N  C3N   119.47  3.000
 2NF  H5N   C5N  C6N   118.88  3.000
 2NF  H5N   C5N  C4N   121.38  3.000
 2NF  C6N   C5N  C4N   119.73  3.000
 2NF  H6N   C6N  N1N   118.15  3.000
 2NF  H6N   C6N  C5N   122.01  3.000
 2NF  N1N   C6N  C5N   119.83  3.000
 2NF  H2N   C2N  N1N   117.36  3.000
 2NF  H2N   C2N  C3N   121.49  3.000
 2NF  N1N   C2N  C3N   121.13  3.000
 2NF  C1D   N1N  C2N   117.98  3.000
 2NF  C1D   N1N  C6N   120.26  3.000
 2NF  C2N   N1N  C6N   121.53  3.000
 2NF  H1D   C1D  O4D   111.45  3.000
 2NF  O4D   C1D  C2D   106.60  3.000
 2NF  H1D   C1D  C2D   111.86  3.000
 2NF  O4D   C1D  N1N   110.10  3.000
 2NF  C2D   C1D  N1N   111.66  3.000
 2NF  H1D   C1D  N1N   105.24  3.000
 2NF  H2D   C2D  C3D   114.24  3.000
 2NF  C3D   C2D  F2D   109.64  3.000
 2NF  H2D   C2D  F2D   108.33  3.000
 2NF  C3D   C2D  C1D   101.78  3.000
 2NF  H2D   C2D  C1D   115.74  3.000
 2NF  F2D   C2D  C1D   106.71  3.000
 2NF  H3D   C3D  C4D   109.23  3.000
 2NF  C4D   C3D  O3D   110.76  3.000
 2NF  H3D   C3D  O3D   111.77  3.000
 2NF  C4D   C3D  C2D   102.49  3.000
 2NF  H3D   C3D  C2D   106.95  3.000
 2NF  O3D   C3D  C2D   115.14  3.000
 2NF  HO3D  O3D  C3D   108.99  3.000
 2NF  C4D   O4D  C1D   112.29  3.000
 2NF  H4D   C4D  C5D   110.45  3.000
 2NF  C5D   C4D  O4D   111.33  3.000
 2NF  H4D   C4D  O4D   107.72  3.000
 2NF  C5D   C4D  C3D   111.34  3.000
 2NF  H4D   C4D  C3D   110.62  3.000
 2NF  O4D   C4D  C3D   105.22  3.000
 2NF  H5DA  C5D  H5D   106.28  3.000
 2NF  H5DA  C5D  O5D   112.31  3.000
 2NF  H5D   C5D  O5D   110.15  3.000
 2NF  H5DA  C5D  C4D   109.45  3.000
 2NF  H5D   C5D  C4D   107.14  3.000
 2NF  O5D   C5D  C4D   111.27  3.000
 2NF  PN    O5D  C5D   120.20  3.000
 2NF  O3    PN   O2N   108.80  3.000
 2NF  O3    PN   O1N   109.86  3.000
 2NF  O2N   PN   O1N   121.76  3.000
 2NF  O3    PN   O5D    98.52  3.000
 2NF  O1N   PN   O5D   106.32  3.000
 2NF  O2N   PN   O5D   109.07  3.000
 2NF  PA    O3   PN    122.73  3.000
 2NF  O5B   PA   O2A   109.37  3.000
 2NF  O2A   PA   O1A   120.70  3.000
 2NF  O5B   PA   O1A   107.50  3.000
 2NF  O2A   PA   O3    110.24  3.000
 2NF  O1A   PA   O3    109.03  3.000
 2NF  O5B   PA   O3     97.45  3.000
 2NF  C5B   O5B  PA    121.58  3.000
 2NF  H5BA  C5B  H5B   107.19  3.000
 2NF  H5BA  C5B  C4B   107.45  3.000
 2NF  H5B   C5B  C4B   110.19  3.000
 2NF  H5BA  C5B  O5B   109.29  3.000
 2NF  H5B   C5B  O5B   110.89  3.000
 2NF  C4B   C5B  O5B   111.66  3.000
 2NF  H4B   C4B  C3B   111.12  3.000
 2NF  C3B   C4B  O4B   105.75  3.000
 2NF  H4B   C4B  O4B   108.17  3.000
 2NF  C3B   C4B  C5B   110.58  3.000
 2NF  H4B   C4B  C5B   109.90  3.000
 2NF  O4B   C4B  C5B   111.23  3.000
 2NF  C1B   O4B  C4B   110.92  3.000
 2NF  H1B   C1B  N9A   105.84  3.000
 2NF  H1B   C1B  C2B   109.39  3.000
 2NF  N9A   C1B  C2B   115.22  3.000
 2NF  C2B   C1B  O4B   105.47  3.000
 2NF  H1B   C1B  O4B   111.52  3.000
 2NF  N9A   C1B  O4B   109.51  3.000
 2NF  H2B   C2B  C3B   109.13  3.000
 2NF  C3B   C2B  O2B   114.98  3.000
 2NF  H2B   C2B  O2B   111.72  3.000
 2NF  C3B   C2B  C1B   100.73  3.000
 2NF  O2B   C2B  C1B   109.99  3.000
 2NF  H2B   C2B  C1B   109.70  3.000
 2NF  HO2B  O2B  C2B   108.86  3.000
 2NF  H3B   C3B  O3B   111.62  3.000
 2NF  O3B   C3B  C2B   110.99  3.000
 2NF  H3B   C3B  C2B   111.87  3.000
 2NF  O3B   C3B  C4B   109.19  3.000
 2NF  H3B   C3B  C4B   111.86  3.000
 2NF  C2B   C3B  C4B   100.83  3.000
 2NF  HO3B  O3B  C3B   107.96  3.000
 2NF  C4A   N9A  C8A   106.24  3.000
 2NF  C8A   N9A  C1B   127.80  3.000
 2NF  C4A   N9A  C1B   125.54  3.000
 2NF  H8A   C8A  N7A   124.78  3.000
 2NF  H8A   C8A  N9A   122.10  3.000
 2NF  N7A   C8A  N9A   113.12  3.000
 2NF  C5A   N7A  C8A   104.63  3.000
 2NF  C4A   C5A  C6A   116.23  3.000
 2NF  C4A   C5A  N7A   110.75  3.000
 2NF  C6A   C5A  N7A   132.97  3.000
 2NF  N1A   C6A  N6A   119.15  3.000
 2NF  N1A   C6A  C5A   118.13  3.000
 2NF  N6A   C6A  C5A   122.71  3.000
 2NF  HN6B  N6A  HN6A  117.54  3.000
 2NF  HN6B  N6A  C6A   119.60  3.000
 2NF  HN6A  N6A  C6A   120.25  3.000
 2NF  N3A   C4A  C5A   126.46  3.000
 2NF  N3A   C4A  N9A   128.29  3.000
 2NF  C5A   C4A  N9A   105.24  3.000
 2NF  C2A   N3A  C4A   111.81  3.000
 2NF  H2A   C2A  N1A   115.56  3.000
 2NF  H2A   C2A  N3A   116.15  3.000
 2NF  N1A   C2A  N3A   128.30  3.000
 2NF  C2A   N1A  C6A   119.07  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
 2NF  CONST_01  C6N   N1N  C2N  C3N     0.00   0.0  0
 2NF  CONST_02  C6N   C5N  C4N  C3N     0.00   0.0  0
 2NF  CONST_03  N1N   C2N  C3N  C4N     0.00   0.0  0
 2NF  CONST_04  N1N   C6N  C5N  C4N     0.00   0.0  0
 2NF  CONST_05  C2N   C3N  C4N  C5N     0.00   0.0  0
 2NF  CONST_06  C2N   N1N  C6N  C5N     0.00   0.0  0
 2NF  CONST_07  N7A   C5A  C4A  N9A     0.00   0.0  0
 2NF  CONST_08  C6A   C5A  C4A  N9A   180.00   0.0  0
 2NF  CONST_09  C2A   N3A  C4A  N9A   180.00   0.0  0
 2NF  CONST_10  C5A   N7A  C8A  N9A     0.00   0.0  0
 2NF  CONST_11  C5A   C4A  N9A  C8A     0.00   0.0  0
 2NF  CONST_12  N3A   C4A  N9A  C8A   180.00   0.0  0
 2NF  CONST_13  C6A   C5A  N7A  C8A   180.00   0.0  0
 2NF  CONST_14  C4A   C5A  N7A  C8A     0.00   0.0  0
 2NF  CONST_15  C4A   N9A  C8A  N7A     0.00   0.0  0
 2NF  CONST_16  N1A   C6A  C5A  N7A   180.00   0.0  0
 2NF  CONST_17  N3A   C4A  C5A  N7A   180.00   0.0  0
 2NF  CONST_18  C2A   N1A  C6A  C5A     0.00   0.0  0
 2NF  CONST_19  C2A   N3A  C4A  C5A     0.00   0.0  0
 2NF  CONST_20  N3A   C4A  C5A  C6A     0.00   0.0  0
 2NF  CONST_21  N3A   C2A  N1A  C6A     0.00   0.0  0
 2NF  CONST_22  N1A   C6A  C5A  C4A     0.00   0.0  0
 2NF  CONST_23  N1A   C2A  N3A  C4A     0.00   0.0  0
 2NF  CONST_24  C1D   N1N  C2N  C3N   180.00   0.0  0
 2NF  CONST_25  C1D   N1N  C6N  C5N   180.00   0.0  0
 2NF  CONST_26  C5A   C4A  N9A  C1B   180.00   0.0  0
 2NF  CONST_27  N3A   C4A  N9A  C1B     0.00   0.0  0
 2NF  CONST_28  N7A   C8A  N9A  C1B   180.00   0.0  0
 2NF  CONST_29  N1N   C2N  C3N  C7N   180.00   0.0  0
 2NF  CONST_30  C5N   C4N  C3N  C7N   180.00   0.0  0
 2NF  CONST_31  N6A   C6A  C5A  N7A     0.00   0.0  0
 2NF  CONST_32  C4A   C5A  C6A  N6A   180.00   0.0  0
 2NF  CONST_33  C2A   N1A  C6A  N6A   180.00   0.0  0
 2NF  CONST_34  H5N   C5N  C4N  C3N   180.00   0.0  0
 2NF  CONST_35  H2N   C2N  C3N  C4N   180.00   0.0  0
 2NF  CONST_36  H6N   C6N  C5N  C4N   180.00   0.0  0
 2NF  CONST_37  H4N   C4N  C5N  C6N   180.00   0.0  0
 2NF  CONST_38  H8A   C8A  N9A  C1B     0.00   0.0  0
 2NF  CONST_39  H2A   C2A  N1A  C6A   180.00   0.0  0
 2NF  CONST_40  HN6A  N6A  C6A  C5A     0.00   0.0  0
 2NF  CONST_41  HN6B  N6A  C6A  C5A   180.00   0.0  0
 2NF  CONST_42  HN7N  N7N  C7N  C3N   180.00   0.0  0
 2NF  CONST_43  HN7A  N7N  C7N  C3N     0.00   0.0  0
 2NF  Var_01    C2N   C3N  C7N  O7N   -19.35  30.0  2
 2NF  Var_02    C4B   C5B  O5B  PA   -123.88  30.0  3
 2NF  Var_03    O2N   PN   O5D  C5D   -30.69  30.0  2
 2NF  Var_04    O5B   PA   O3   PN    159.88  30.0  2
 2NF  Var_05    H5D   C5D  O5D  PN    105.41  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
 2NF  chir_01  C1D  N1N  C2D  O4D  negativ
 2NF  chir_02  C2D  F2D  C3D  C1D  positiv
 2NF  chir_03  C3D  O3D  C4D  C2D  positiv
 2NF  chir_04  C4D  O4D  C3D  C5D  negativ
 2NF  chir_06  C4B  C5B  O4B  C3B  negativ
 2NF  chir_07  C1B  O4B  N9A  C2B  negativ
 2NF  chir_08  C2B  O2B  C1B  C3B  negativ
 2NF  chir_09  C3B  O3B  C4B  C2B  positiv

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
 2NF  plan-1  C6A   0.020
 2NF  plan-1  N6A   0.020
 2NF  plan-1  HN6A  0.020
 2NF  plan-1  HN6B  0.020
 2NF  plan-2  C7N   0.020
 2NF  plan-2  C3N   0.020
 2NF  plan-2  C4N   0.020
 2NF  plan-2  C5N   0.020
 2NF  plan-2  C6N   0.020
 2NF  plan-2  C2N   0.020
 2NF  plan-2  N1N   0.020
 2NF  plan-2  C1D   0.020
 2NF  plan-2  H4N   0.020
 2NF  plan-2  H5N   0.020
 2NF  plan-2  H6N   0.020
 2NF  plan-2  H2N   0.020
 2NF  plan-3  C1B   0.020
 2NF  plan-3  N9A   0.020
 2NF  plan-3  C8A   0.020
 2NF  plan-3  N7A   0.020
 2NF  plan-3  C5A   0.020
 2NF  plan-3  C6A   0.020
 2NF  plan-3  N6A   0.020
 2NF  plan-3  C4A   0.020
 2NF  plan-3  N3A   0.020
 2NF  plan-3  C2A   0.020
 2NF  plan-3  N1A   0.020
 2NF  plan-3  H8A   0.020
 2NF  plan-3  H2A   0.020
 2NF  plan-4  O7N   0.020
 2NF  plan-4  C7N   0.020
 2NF  plan-4  N7N   0.020
 2NF  plan-4  C3N   0.020
 2NF  plan-4  HN7N  0.020
 2NF  plan-4  HN7A  0.020

