# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 19:26:16 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C1=CN([C@@H](O)CC1)[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]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
 NAX  NAX  '[[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  74  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_NAX
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
 NAX  PA    P  P      0   1.352   1.1228   1.8062  -0.7950
 NAX  O1A   O  O      0  -0.772   0.3862   2.4450  -1.9352
 NAX  O2A   O  OP    -1  -0.795   2.2158   2.5532  -0.0990
 NAX  O5B   O  O2     0  -0.616   1.6805   0.3320  -1.2752
 NAX  C5B   C  CH2    0  -0.153   2.6669   0.3301  -2.2803
 NAX  C4B   C  CH1    0  -0.047   2.6016  -0.9822  -3.0396
 NAX  O4B   O  O2     0  -0.491   1.2820  -1.2205  -3.5397
 NAX  C3B   C  CH1    0  -0.029   3.5060  -0.9618  -4.2626
 NAX  O3B   O  OH1    0  -0.668   3.8660  -2.2784  -4.5885
 NAX  C2B   C  CH1    0  -0.051   2.5540  -0.3767  -5.3112
 NAX  O2B   O  OH1    0  -0.653   2.8757  -0.6770  -6.6357
 NAX  C1B   C  CH1    0   0.225   1.2382  -1.0542  -4.9257
 NAX  N9A   N  NR5    0  -0.541   0.0630  -0.2918  -5.2768
 NAX  C8A   C  CR15   0   0.071  -0.4298   0.8201  -4.6445
 NAX  N7A   N  N      0  -0.458  -1.4984   1.2980  -5.2146
 NAX  C5A   C  CR56   0  -0.011  -1.7247   0.4643  -6.2784
 NAX  C6A   C  CR6    0   0.448  -2.7181   0.4302  -7.2725
 NAX  N6A   N  NH2    0  -0.816  -3.6924   1.3423  -7.3521
 NAX  N1A   N  N      0  -0.474  -2.6641  -0.5493  -8.1815
 NAX  C2A   C  CR16   0   0.041  -1.6829  -1.4456  -8.1093
 NAX  N3A   N  N      0  -0.455  -0.6985  -1.5165  -7.2308
 NAX  C4A   C  CR56   0   0.488  -0.7654  -0.5350  -6.3336
 NAX  O3    O  O2     0  -0.734   0.0525   1.1920   0.2781
 NAX  PN    P  P      0   1.328  -0.2622   1.9096   1.7295
 NAX  O1N   O  O      0  -0.804  -0.5501   3.3657   1.5295
 NAX  O2N   O  OP    -1  -0.754   0.7220   1.4583   2.7570
 NAX  O5D   O  O2     0  -0.619  -1.6814   1.0956   1.9269
 NAX  C5D   C  CH2    0  -0.147  -2.4446   1.4302   3.0642
 NAX  C4D   C  CH1    0  -0.029  -3.0619   0.1733   3.6449
 NAX  O4D   O  O2     0  -0.489  -2.0490  -0.7510   4.0343
 NAX  C3D   C  CH1    0  -0.034  -3.8790   0.4646   4.8991
 NAX  O3D   O  OH1    0  -0.672  -4.9120  -0.4829   5.0029
 NAX  C2D   C  CH1    0  -0.052  -2.8283   0.2531   5.9905
 NAX  O2D   O  OH1    0  -0.658  -3.3459  -0.0667   7.2501
 NAX  C1D   C  CH1    0   0.219  -2.0505  -0.9390   5.4330
 NAX  N1N   N  NT     0  -0.505  -0.7239  -1.1025   5.9477
 NAX  C2N   C  C1     0   0.090   0.2146  -0.1253   5.7900
 NAX  C3N   C  C      0  -0.204   1.5190  -0.2584   6.1023
 NAX  C7N   C  C      0   0.470   2.3962   0.9051   5.8966
 NAX  O7N   O  O      0  -0.507   1.9830   2.0564   5.7880
 NAX  N7N   N  NH2    0  -0.829   3.7229   0.6300   5.8688
 NAX  C4N   C  CH2    0  -0.489   2.0346  -1.5672   6.6323
 NAX  C5N   C  CH2    0  -0.504   0.8865  -2.3243   7.2853
 NAX  C6N   C  CH1    0   0.162  -0.3122  -2.4175   6.3552
 NAX  O6N   O  OH1    0  -0.655  -0.0236  -3.1580   5.1894
 NAX  H51A  H  HCH2   0   0.207   2.5382   1.1697  -2.9751
 NAX  H52A  H  HCH2   0   0.231   3.6693   0.4257  -1.8474
 NAX  H4B   H  HCH1   0   0.264   2.8592  -1.8053  -2.3665
 NAX  H3B   H  HCH1   0   0.252   4.3868  -0.3234  -4.1109
 NAX  HO3A  H  HOH1   0   0.449   4.1525  -2.2877  -5.5092
 NAX  H2B   H  HCH1   0   0.251   2.4665   0.7062  -5.1525
 NAX  HO2A  H  HOH1   0   0.469   3.5220  -0.0365  -6.9492
 NAX  H1B   H  HCH1   0   0.258   1.1438  -2.0140  -5.4458
 NAX  H8A   H  HCR5   0   0.324   0.0228   1.2294  -3.7492
 NAX  H61A  H  HNH2   0   0.401  -4.4506   1.2024  -7.9979
 NAX  H62A  H  HNH2   0   0.408  -3.8302   2.0054  -6.6093
 NAX  H2A   H  HCR6   0   0.250  -1.6982  -2.2157  -8.8729
 NAX  H5'1  H  HCH2   0   0.221  -3.2517   2.1191   2.7905
 NAX  H5'2  H  HCH2   0   0.207  -1.8429   1.9351   3.8302
 NAX  H4D   H  HCH1   0   0.248  -3.6932  -0.2960   2.8820
 NAX  H3D   H  HCH1   0   0.243  -4.2747   1.4894   4.9019
 NAX  HO3N  H  HOH1   0   0.446  -5.1774  -0.5271   5.9291
 NAX  H2D   H  HCH1   0   0.241  -2.1845   1.1412   6.0378
 NAX  HO2N  H  HOH1   0   0.466  -3.5982   0.7477   7.6964
 NAX  H1D   H  HCH1   0   0.237  -2.5910  -1.8568   5.6948
 NAX  H2N   H  H      0   0.284  -0.1335   0.8095   5.3712
 NAX  H71N  H  HNH2   0   0.390   4.3679   1.3665   5.6351
 NAX  H72N  H  HNH2   0   0.402   4.0648  -0.3098   5.7664
 NAX  H41N  H  HCH2   0   0.237   2.4782  -2.1765   5.8364
 NAX  H42N  H  HCH2   0   0.247   2.8229  -1.4096   7.3719
 NAX  H51N  H  HCH2   0   0.242   0.5761  -1.8120   8.1995
 NAX  H52N  H  HCH2   0   0.254   1.1944  -3.3304   7.5767
 NAX  H6N   H  HCH1   0   0.240  -1.1494  -2.8740   6.8971
 NAX  HO6N  H  HOH1   0   0.452   0.1940  -4.0588   5.4536

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
 NAX  PA   O1A   deloc     1.500  0.020  1.500
 NAX  PA   O2A   deloc     1.496  0.020  1.496
 NAX  PA   O5B   single    1.648  0.020  1.648
 NAX  PA   O3    single    1.635  0.020  1.635
 NAX  O5B  C5B   single    1.408  0.020  1.408
 NAX  C5B  C4B   single    1.517  0.020  1.517
 NAX  C5B  H51A  single    0.970  0.020  1.090
 NAX  C5B  H52A  single    0.970  0.020  1.090
 NAX  C4B  O4B   single    1.431  0.020  1.431
 NAX  C4B  C3B   single    1.521  0.020  1.521
 NAX  C4B  H4B   single    0.970  0.020  1.090
 NAX  O4B  C1B   single    1.397  0.020  1.397
 NAX  C3B  O3B   single    1.403  0.020  1.403
 NAX  C3B  C2B   single    1.532  0.020  1.532
 NAX  C3B  H3B   single    0.970  0.020  1.090
 NAX  O3B  HO3A  single    0.850  0.020  0.980
 NAX  C2B  O2B   single    1.396  0.020  1.396
 NAX  C2B  C1B   single    1.529  0.020  1.529
 NAX  C2B  H2B   single    0.970  0.020  1.090
 NAX  O2B  HO2A  single    0.850  0.020  0.980
 NAX  C1B  N9A   single    1.444  0.020  1.444
 NAX  C1B  H1B   single    0.970  0.020  1.090
 NAX  N9A  C8A   aromatic  1.371  0.020  1.371
 NAX  N9A  C4A   aromatic  1.365  0.020  1.365
 NAX  C8A  N7A   aromatic  1.302  0.020  1.302
 NAX  C8A  H8A   single    0.930  0.020  1.080
 NAX  N7A  C5A   aromatic  1.370  0.020  1.370
 NAX  C5A  C6A   aromatic  1.406  0.020  1.406
 NAX  C5A  C4A   aromatic  1.386  0.020  1.386
 NAX  C6A  N6A   single    1.337  0.020  1.337
 NAX  C6A  N1A   aromatic  1.337  0.020  1.337
 NAX  N6A  H61A  single    0.860  0.020  1.020
 NAX  N6A  H62A  single    0.860  0.020  1.020
 NAX  N1A  C2A   aromatic  1.331  0.020  1.331
 NAX  C2A  N3A   aromatic  1.321  0.020  1.321
 NAX  C2A  H2A   single    0.930  0.020  1.080
 NAX  N3A  C4A   aromatic  1.331  0.020  1.331
 NAX  O3   PN    single    1.649  0.020  1.649
 NAX  PN   O1N   deloc     1.498  0.020  1.498
 NAX  PN   O2N   deloc     1.493  0.020  1.493
 NAX  PN   O5D   single    1.648  0.020  1.648
 NAX  O5D  C5D   single    1.410  0.020  1.410
 NAX  C5D  C4D   single    1.516  0.020  1.516
 NAX  C5D  H5'1  single    0.970  0.020  1.090
 NAX  C5D  H5'2  single    0.970  0.020  1.090
 NAX  C4D  O4D   single    1.425  0.020  1.425
 NAX  C4D  C3D   single    1.525  0.020  1.525
 NAX  C4D  H4D   single    0.970  0.020  1.090
 NAX  O4D  C1D   single    1.411  0.020  1.411
 NAX  C3D  O3D   single    1.406  0.020  1.406
 NAX  C3D  C2D   single    1.530  0.020  1.530
 NAX  C3D  H3D   single    0.970  0.020  1.090
 NAX  O3D  HO3N  single    0.850  0.020  0.980
 NAX  C2D  O2D   single    1.399  0.020  1.399
 NAX  C2D  C1D   single    1.529  0.020  1.529
 NAX  C2D  H2D   single    0.970  0.020  1.090
 NAX  O2D  HO2N  single    0.850  0.020  0.980
 NAX  C1D  N1N   single    1.432  0.020  1.432
 NAX  C1D  H1D   single    0.970  0.020  1.090
 NAX  N1N  C2N   single    1.364  0.020  1.364
 NAX  N1N  C6N   single    1.437  0.020  1.437
 NAX  C2N  C3N   double    1.348  0.020  1.348
 NAX  C2N  H2N   single    0.930  0.020  1.080
 NAX  C3N  C7N   single    1.472  0.020  1.472
 NAX  C3N  C4N   single    1.503  0.020  1.503
 NAX  C7N  O7N   double    1.228  0.020  1.228
 NAX  C7N  N7N   single    1.355  0.020  1.355
 NAX  N7N  H71N  single    0.890  0.020  1.040
 NAX  N7N  H72N  single    0.890  0.020  1.040
 NAX  C4N  C5N   single    1.522  0.020  1.522
 NAX  C4N  H41N  single    0.970  0.020  1.090
 NAX  C4N  H42N  single    0.970  0.020  1.090
 NAX  C5N  C6N   single    1.520  0.020  1.520
 NAX  C5N  H51N  single    0.970  0.020  1.090
 NAX  C5N  H52N  single    0.970  0.020  1.090
 NAX  C6N  O6N   single    1.411  0.020  1.411
 NAX  C6N  H6N   single    0.970  0.020  1.090
 NAX  O6N  HO6N  single    0.850  0.020  0.980

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
 NAX  O3    PA   O5B    94.40  3.000
 NAX  O3    PA   O2A   111.13  3.000
 NAX  O5B   PA   O2A   109.58  3.000
 NAX  O3    PA   O1A   109.71  3.000
 NAX  O5B   PA   O1A   109.00  3.000
 NAX  O2A   PA   O1A   119.99  3.000
 NAX  C5B   O5B  PA    116.51  3.000
 NAX  H52A  C5B  H51A  106.89  3.000
 NAX  H52A  C5B  C4B   108.21  3.000
 NAX  H51A  C5B  C4B   109.86  3.000
 NAX  H52A  C5B  O5B   111.01  3.000
 NAX  H51A  C5B  O5B   111.63  3.000
 NAX  C4B   C5B  O5B   109.16  3.000
 NAX  H4B   C4B  C3B   111.39  3.000
 NAX  H4B   C4B  O4B   107.87  3.000
 NAX  C3B   C4B  O4B   105.63  3.000
 NAX  H4B   C4B  C5B   109.43  3.000
 NAX  C3B   C4B  C5B   111.41  3.000
 NAX  O4B   C4B  C5B   111.01  3.000
 NAX  C1B   O4B  C4B   110.84  3.000
 NAX  H3B   C3B  C2B   111.77  3.000
 NAX  H3B   C3B  O3B   111.82  3.000
 NAX  C2B   C3B  O3B   111.02  3.000
 NAX  H3B   C3B  C4B   111.93  3.000
 NAX  C2B   C3B  C4B   100.71  3.000
 NAX  O3B   C3B  C4B   109.07  3.000
 NAX  HO3A  O3B  C3B   107.87  3.000
 NAX  H2B   C2B  C1B   109.38  3.000
 NAX  H2B   C2B  O2B   111.58  3.000
 NAX  C1B   C2B  O2B   110.01  3.000
 NAX  H2B   C2B  C3B   109.10  3.000
 NAX  C1B   C2B  C3B   101.12  3.000
 NAX  O2B   C2B  C3B   115.09  3.000
 NAX  HO2A  O2B  C2B   108.71  3.000
 NAX  H1B   C1B  N9A   106.07  3.000
 NAX  H1B   C1B  C2B   110.03  3.000
 NAX  N9A   C1B  C2B   113.89  3.000
 NAX  H1B   C1B  O4B   111.68  3.000
 NAX  N9A   C1B  O4B   109.25  3.000
 NAX  C2B   C1B  O4B   106.02  3.000
 NAX  C4A   N9A  C8A   106.47  3.000
 NAX  C4A   N9A  C1B   126.03  3.000
 NAX  C8A   N9A  C1B   127.49  3.000
 NAX  H8A   C8A  N7A   124.47  3.000
 NAX  H8A   C8A  N9A   122.51  3.000
 NAX  N7A   C8A  N9A   113.01  3.000
 NAX  C5A   N7A  C8A   104.60  3.000
 NAX  C4A   C5A  C6A   116.31  3.000
 NAX  C4A   C5A  N7A   110.80  3.000
 NAX  C6A   C5A  N7A   132.88  3.000
 NAX  N1A   C6A  N6A   119.25  3.000
 NAX  N1A   C6A  C5A   118.03  3.000
 NAX  N6A   C6A  C5A   122.72  3.000
 NAX  H62A  N6A  H61A  117.58  3.000
 NAX  H62A  N6A  C6A   120.39  3.000
 NAX  H61A  N6A  C6A   119.52  3.000
 NAX  C2A   N1A  C6A   119.09  3.000
 NAX  H2A   C2A  N3A   116.14  3.000
 NAX  H2A   C2A  N1A   115.44  3.000
 NAX  N3A   C2A  N1A   128.42  3.000
 NAX  C4A   N3A  C2A   111.78  3.000
 NAX  N3A   C4A  C5A   126.37  3.000
 NAX  N3A   C4A  N9A   128.51  3.000
 NAX  C5A   C4A  N9A   105.12  3.000
 NAX  PN    O3   PA    122.61  3.000
 NAX  O5D   PN   O2N   109.63  3.000
 NAX  O5D   PN   O1N   109.31  3.000
 NAX  O2N   PN   O1N   120.84  3.000
 NAX  O5D   PN   O3     93.15  3.000
 NAX  O2N   PN   O3    110.39  3.000
 NAX  O1N   PN   O3    110.01  3.000
 NAX  C5D   O5D  PN    116.46  3.000
 NAX  H5'2  C5D  H5'1  106.80  3.000
 NAX  H5'2  C5D  C4D   109.72  3.000
 NAX  H5'1  C5D  C4D   108.49  3.000
 NAX  H5'2  C5D  O5D   112.05  3.000
 NAX  H5'1  C5D  O5D   110.26  3.000
 NAX  C4D   C5D  O5D   109.43  3.000
 NAX  H4D   C4D  C3D   110.23  3.000
 NAX  H4D   C4D  O4D   108.78  3.000
 NAX  C3D   C4D  O4D   106.26  3.000
 NAX  H4D   C4D  C5D   108.84  3.000
 NAX  C3D   C4D  C5D   112.01  3.000
 NAX  O4D   C4D  C5D   110.67  3.000
 NAX  C1D   O4D  C4D   110.88  3.000
 NAX  H3D   C3D  C2D   112.00  3.000
 NAX  H3D   C3D  O3D   111.34  3.000
 NAX  C2D   C3D  O3D   111.04  3.000
 NAX  H3D   C3D  C4D   111.92  3.000
 NAX  C2D   C3D  C4D   101.09  3.000
 NAX  O3D   C3D  C4D   109.01  3.000
 NAX  HO3N  O3D  C3D   107.69  3.000
 NAX  H2D   C2D  C1D   110.37  3.000
 NAX  H2D   C2D  O2D   111.29  3.000
 NAX  C1D   C2D  O2D   109.77  3.000
 NAX  H2D   C2D  C3D   108.76  3.000
 NAX  C1D   C2D  C3D   101.37  3.000
 NAX  O2D   C2D  C3D   114.83  3.000
 NAX  HO2N  O2D  C2D   108.73  3.000
 NAX  H1D   C1D  N1N   105.97  3.000
 NAX  H1D   C1D  C2D   108.34  3.000
 NAX  N1N   C1D  C2D   115.42  3.000
 NAX  H1D   C1D  O4D   110.40  3.000
 NAX  N1N   C1D  O4D   111.74  3.000
 NAX  C2D   C1D  O4D   104.95  3.000
 NAX  C6N   N1N  C2N   119.43  3.000
 NAX  C6N   N1N  C1D   118.15  3.000
 NAX  C2N   N1N  C1D   120.92  3.000
 NAX  H2N   C2N  C3N   119.11  3.000
 NAX  H2N   C2N  N1N   116.26  3.000
 NAX  C3N   C2N  N1N   124.63  3.000
 NAX  C4N   C3N  C7N   122.22  3.000
 NAX  C4N   C3N  C2N   119.98  3.000
 NAX  C7N   C3N  C2N   117.80  3.000
 NAX  N7N   C7N  O7N   121.19  3.000
 NAX  N7N   C7N  C3N   115.21  3.000
 NAX  O7N   C7N  C3N   123.58  3.000
 NAX  H72N  N7N  H71N  116.26  3.000
 NAX  H72N  N7N  C7N   121.66  3.000
 NAX  H71N  N7N  C7N   118.92  3.000
 NAX  H42N  C4N  H41N  106.24  3.000
 NAX  H42N  C4N  C5N   109.00  3.000
 NAX  H41N  C4N  C5N   109.89  3.000
 NAX  H42N  C4N  C3N   111.14  3.000
 NAX  H41N  C4N  C3N   111.52  3.000
 NAX  C5N   C4N  C3N   109.00  3.000
 NAX  H52N  C5N  H51N  106.79  3.000
 NAX  H52N  C5N  C6N   109.22  3.000
 NAX  H51N  C5N  C6N   108.45  3.000
 NAX  H52N  C5N  C4N   111.11  3.000
 NAX  H51N  C5N  C4N   109.87  3.000
 NAX  C6N   C5N  C4N   111.26  3.000
 NAX  H6N   C6N  O6N   110.24  3.000
 NAX  H6N   C6N  C5N   108.97  3.000
 NAX  O6N   C6N  C5N   112.11  3.000
 NAX  H6N   C6N  N1N   107.59  3.000
 NAX  O6N   C6N  N1N   107.73  3.000
 NAX  C5N   C6N  N1N   110.08  3.000
 NAX  HO6N  O6N  C6N   108.08  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
 NAX  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NAX  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NAX  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NAX  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NAX  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NAX  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NAX  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NAX  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NAX  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NAX  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NAX  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NAX  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NAX  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NAX  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NAX  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NAX  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NAX  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NAX  CONST_18  N7A   C8A  N9A  C1B   180.00   0.0  0
 NAX  CONST_19  C5A   C4A  N9A  C1B   180.00   0.0  0
 NAX  CONST_20  N3A   C4A  N9A  C1B     0.00   0.0  0
 NAX  CONST_21  N6A   C6A  C5A  N7A     0.00   0.0  0
 NAX  CONST_22  C4A   C5A  C6A  N6A   180.00   0.0  0
 NAX  CONST_23  C2A   N1A  C6A  N6A   180.00   0.0  0
 NAX  CONST_24  H8A   C8A  N9A  C1B     0.00   0.0  0
 NAX  CONST_25  H2A   C2A  N1A  C6A   180.00   0.0  0
 NAX  CONST_26  H61A  N6A  C6A  C5A   180.00   0.0  0
 NAX  CONST_27  H62A  N6A  C6A  C5A     0.00   0.0  0
 NAX  CONST_28  H71N  N7N  C7N  C3N   180.00   0.0  0
 NAX  CONST_29  H72N  N7N  C7N  C3N     0.00   0.0  0
 NAX  Var_01    C3N   C2N  N1N  C1D  -171.90  30.0  1
 NAX  Var_02    C4N   C3N  C2N  N1N     1.67  30.0  1
 NAX  Var_03    C5N   C4N  C3N  C2N   -24.72  30.0  1
 NAX  Var_04    C6N   C5N  C4N  C3N    51.30  30.0  1
 NAX  Var_05    O7N   C7N  C3N  C2N    19.04  30.0  2
 NAX  Var_06    C4B   C5B  O5B  PA   -153.80  30.0  3
 NAX  Var_07    C4D   C5D  O5D  PN   -141.19  30.0  3
 NAX  Var_08    O1N   PN   O3   PA     49.76  30.0  3
 NAX  Var_09    O3    PA   O5B  C5B   178.66  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
 NAX  chir_02  C4B  C5B  O4B  C3B  negativ
 NAX  chir_03  C3B  O3B  C4B  C2B  positiv
 NAX  chir_04  C2B  O2B  C3B  C1B  positiv
 NAX  chir_05  C1B  O4B  N9A  C2B  negativ
 NAX  chir_07  C4D  C5D  O4D  C3D  negativ
 NAX  chir_08  C3D  O3D  C4D  C2D  positiv
 NAX  chir_09  C2D  O2D  C3D  C1D  positiv
 NAX  chir_10  C1D  O4D  N1N  C2D  negativ
 NAX  chir_11  C6N  O6N  N1N  C5N  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
 NAX  plan-1  C3N   0.020
 NAX  plan-1  C7N   0.020
 NAX  plan-1  O7N   0.020
 NAX  plan-1  N7N   0.020
 NAX  plan-1  H71N  0.020
 NAX  plan-1  H72N  0.020
 NAX  plan-2  C6A   0.020
 NAX  plan-2  N6A   0.020
 NAX  plan-2  H61A  0.020
 NAX  plan-2  H62A  0.020
 NAX  plan-3  C1B   0.020
 NAX  plan-3  N9A   0.020
 NAX  plan-3  C8A   0.020
 NAX  plan-3  N7A   0.020
 NAX  plan-3  C5A   0.020
 NAX  plan-3  C6A   0.020
 NAX  plan-3  N6A   0.020
 NAX  plan-3  N1A   0.020
 NAX  plan-3  C2A   0.020
 NAX  plan-3  N3A   0.020
 NAX  plan-3  C4A   0.020
 NAX  plan-3  H8A   0.020
 NAX  plan-3  H2A   0.020
 NAX  plan-4  C1D   0.020
 NAX  plan-4  N1N   0.020
 NAX  plan-4  C2N   0.020
 NAX  plan-4  C6N   0.020

