# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 12:14:53 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-[3-(aminomethyl)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: NCc1ccc[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]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
 NDA  NDA  '[(2R,3S,4R,5R)-5-[3-(aminomethyl)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  71  43  .  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_NDA
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
 NDA  PA    P  P      0   1.373   0.0682  -0.3897   0.9503
 NDA  O1A   O  O      0  -0.773  -0.2952  -0.3936  -0.5042
 NDA  O2A   O  OP    -1  -0.773   1.2322  -1.1995   1.4328
 NDA  O5B   O  O2     0  -0.610  -1.2595  -0.7568   1.8488
 NDA  C5B   C  CH2    0  -0.151  -1.9160  -1.9737   1.5826
 NDA  C4B   C  CR15   0  -0.043  -3.3947  -1.8120   1.8809
 NDA  O4B   O  O      0  -0.490  -3.9428  -0.7089   1.1525
 NDA  C3B   C  CR15   0  -0.034  -4.1923  -3.0334   1.4473
 NDA  O3B   O  OH1    0  -0.668  -5.3515  -3.1262   2.2333
 NDA  C2B   C  CR15   0  -0.049  -4.5354  -2.6536   0.0037
 NDA  O2B   O  OH1    0  -0.652  -5.6547  -3.2947  -0.5289
 NDA  C1B   C  CR15   0   0.225  -4.8090  -1.1569   0.1526
 NDA  N9A   N  NR5    0  -0.542  -4.5784  -0.3952  -1.0510
 NDA  C8A   C  CR15   0   0.072  -3.3714  -0.0478  -1.6003
 NDA  N7A   N  N      0  -0.458  -3.4920   0.6265  -2.7073
 NDA  C5A   C  CR56   0  -0.012  -4.8447   0.7308  -2.9034
 NDA  C6A   C  CR6    0   0.452  -5.6228   1.3398  -3.9043
 NDA  N6A   N  NH2    0  -0.818  -5.0860   1.9853  -4.9421
 NDA  N1A   N  N      0  -0.475  -6.9542   1.2729  -3.7921
 NDA  C2A   C  CR16   0   0.042  -7.4844   0.6417  -2.7474
 NDA  N3A   N  N      0  -0.456  -6.8632   0.0312  -1.7538
 NDA  C4A   C  CR56   0   0.487  -5.5399   0.1047  -1.8806
 NDA  O3    O  O2     0  -0.729   0.1428   1.1426   1.5322
 NDA  PN    P  P      0   1.365   1.3439   2.2266   1.2902
 NDA  O1N   O  O      0  -0.781   0.7857   3.5714   1.6283
 NDA  O2N   O  OP    -1  -0.780   2.0331   1.9832  -0.0147
 NDA  O5D   O  O2     0  -0.618   2.3223   1.7219   2.5221
 NDA  C5D   C  CH2    0  -0.160   3.5804   2.3417   2.6291
 NDA  C4D   C  CH1    0  -0.074   4.5149   1.4452   3.4215
 NDA  O4D   O  O2     0  -0.478   4.6234   0.1333   2.8497
 NDA  C3D   C  CH1    0  -0.004   5.9426   1.9619   3.4207
 NDA  O3D   O  OH1    0  -0.663   6.6243   1.3935   4.5035
 NDA  C2D   C  CH1    0  -0.071   6.4557   1.3978   2.0869
 NDA  O2D   O  OH1    0  -0.652   7.8354   1.1866   2.0393
 NDA  C1D   C  CH1    0   0.223   5.7099   0.0521   2.0130
 NDA  N1N   N  NR6    1  -0.471   5.2621  -0.2396   0.6124
 NDA  C2N   C  CR16   0   0.034   6.2229  -0.3657  -0.3251
 NDA  C3N   C  CR6    0  -0.012   5.9086  -0.6360  -1.6326
 NDA  C7N   C  CH2    0  -0.351   6.9888  -0.7990  -2.6664
 NDA  N7N   N  NH2    0  -0.791   6.6514  -0.0741  -3.8751
 NDA  C4N   C  CR16   0  -0.111   4.5553  -0.7616  -1.9645
 NDA  C5N   C  CR16   0  -0.344   3.5922  -0.6371  -0.9877
 NDA  C6N   C  CR16   0   0.075   3.9713  -0.3790   0.3172
 NDA  H51A  H  HCH2   0   0.209  -1.7719  -2.2894   0.5425
 NDA  H52A  H  HCH2   0   0.230  -1.5242  -2.7777   2.2163
 NDA  H4B   H  HCR5   0   0.263  -3.5287  -1.6133   2.9485
 NDA  H3B   H  HCR5   0   0.252  -3.5913  -3.9517   1.4977
 NDA  HO3A  H  HOH1   0   0.449  -5.9929  -3.6648   1.7551
 NDA  H2B   H  HCR5   0   0.249  -3.6486  -2.7994  -0.6257
 NDA  HO2A  H  HOH1   0   0.469  -5.3853  -4.1502  -0.8784
 NDA  H1B   H  HCR5   0   0.257  -5.8590  -0.9930   0.4207
 NDA  H8A   H  HCR5   0   0.323  -2.4262  -0.2938  -1.1298
 NDA  H61A  H  HNH2   0   0.410  -4.0926   1.9869  -5.0916
 NDA  H62A  H  HNH2   0   0.402  -5.6758   2.3541  -5.6677
 NDA  H2A   H  HCR6   0   0.250  -8.5687   0.6283  -2.7129
 NDA  H51N  H  HCH2   0   0.239   3.5090   3.2995   3.1575
 NDA  H52N  H  HCH2   0   0.210   4.0014   2.5563   1.6392
 NDA  H4D   H  HCH1   0   0.280   4.1279   1.3152   4.4345
 NDA  H3D   H  HCH1   0   0.258   5.9888   3.0586   3.4315
 NDA  HO3N  H  HOH1   0   0.452   7.5705   1.4456   4.3250
 NDA  H2D   H  HCH1   0   0.273   6.1237   2.0503   1.2709
 NDA  HO2N  H  HOH1   0   0.476   8.2637   1.9899   1.7255
 NDA  H1D   H  HCH1   0   0.305   6.3556  -0.7861   2.2913
 NDA  H2N   H  HCR6   0   0.333   7.2440  -0.2413   0.0088
 NDA  HC71  H  HCH2   0   0.262   7.0588  -1.8609  -2.9148
 NDA  HC72  H  HCH2   0   0.232   7.9534  -0.5250  -2.2215
 NDA  H71N  H  HNH2   0   0.352   6.7880   0.9182  -3.7309
 NDA  H72N  H  HNH2   0   0.362   7.2827  -0.3447  -4.6173
 NDA  H4N   H  HCR6   0   0.292   4.2770  -0.9561  -2.9914
 NDA  H5N   H  HCR6   0   0.296   2.5379  -0.7291  -1.2024
 NDA  H6N   H  HCR6   0   0.359   3.2463  -0.3139   1.1123

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
 NDA  PA   O1A   deloc     1.499  0.020  1.499
 NDA  PA   O2A   deloc     1.498  0.020  1.498
 NDA  PA   O5B   single    1.645  0.020  1.645
 NDA  PA   O3    single    1.641  0.020  1.641
 NDA  O5B  C5B   single    1.408  0.020  1.408
 NDA  C5B  C4B   single    1.517  0.020  1.517
 NDA  C5B  H51A  single    0.970  0.020  1.090
 NDA  C5B  H52A  single    0.970  0.020  1.090
 NDA  C4B  O4B   single    1.431  0.020  1.431
 NDA  C4B  C3B   single    1.522  0.020  1.522
 NDA  C4B  H4B   single    0.970  0.020  1.090
 NDA  O4B  C1B   single    1.397  0.020  1.397
 NDA  C3B  O3B   single    1.404  0.020  1.404
 NDA  C3B  C2B   single    1.532  0.020  1.532
 NDA  C3B  H3B   single    0.970  0.020  1.090
 NDA  O3B  HO3A  single    0.850  0.020  0.980
 NDA  C2B  O2B   single    1.396  0.020  1.396
 NDA  C2B  C1B   single    1.529  0.020  1.529
 NDA  C2B  H2B   single    0.970  0.020  1.090
 NDA  O2B  HO2A  single    0.850  0.020  0.980
 NDA  C1B  N9A   single    1.443  0.020  1.443
 NDA  C1B  H1B   single    0.970  0.020  1.090
 NDA  N9A  C8A   aromatic  1.371  0.020  1.371
 NDA  N9A  C4A   aromatic  1.365  0.020  1.365
 NDA  C8A  N7A   aromatic  1.302  0.020  1.302
 NDA  C8A  H8A   single    0.930  0.020  1.080
 NDA  N7A  C5A   aromatic  1.371  0.020  1.371
 NDA  C5A  C6A   aromatic  1.406  0.020  1.406
 NDA  C5A  C4A   aromatic  1.386  0.020  1.386
 NDA  C6A  N6A   single    1.335  0.020  1.335
 NDA  C6A  N1A   aromatic  1.338  0.020  1.338
 NDA  N6A  H61A  single    0.860  0.020  1.020
 NDA  N6A  H62A  single    0.860  0.020  1.020
 NDA  N1A  C2A   aromatic  1.331  0.020  1.331
 NDA  C2A  N3A   aromatic  1.321  0.020  1.321
 NDA  C2A  H2A   single    0.930  0.020  1.080
 NDA  N3A  C4A   aromatic  1.331  0.020  1.331
 NDA  O3   PN    single    1.636  0.020  1.636
 NDA  PN   O1N   deloc     1.495  0.020  1.495
 NDA  PN   O2N   deloc     1.496  0.020  1.496
 NDA  PN   O5D   single    1.652  0.020  1.652
 NDA  O5D  C5D   single    1.407  0.020  1.407
 NDA  C5D  C4D   single    1.518  0.020  1.518
 NDA  C5D  H51N  single    0.970  0.020  1.090
 NDA  C5D  H52N  single    0.970  0.020  1.090
 NDA  C4D  O4D   single    1.435  0.020  1.435
 NDA  C4D  C3D   single    1.518  0.020  1.518
 NDA  C4D  H4D   single    0.970  0.020  1.090
 NDA  O4D  C1D   single    1.374  0.020  1.374
 NDA  C3D  O3D   single    1.400  0.020  1.400
 NDA  C3D  C2D   single    1.536  0.020  1.536
 NDA  C3D  H3D   single    0.970  0.020  1.090
 NDA  O3D  HO3N  single    0.850  0.020  0.980
 NDA  C2D  O2D   single    1.397  0.020  1.397
 NDA  C2D  C1D   single    1.540  0.020  1.540
 NDA  C2D  H2D   single    0.970  0.020  1.090
 NDA  O2D  HO2N  single    0.850  0.020  0.980
 NDA  C1D  N1N   single    1.499  0.020  1.499
 NDA  C1D  H1D   single    0.970  0.020  1.090
 NDA  N1N  C2N   aromatic  1.348  0.020  1.348
 NDA  N1N  C6N   aromatic  1.332  0.020  1.332
 NDA  C2N  C3N   aromatic  1.372  0.020  1.372
 NDA  C2N  H2N   single    0.930  0.020  1.080
 NDA  C3N  C7N   single    1.504  0.020  1.504
 NDA  C3N  C4N   aromatic  1.399  0.020  1.399
 NDA  C7N  N7N   single    1.449  0.020  1.449
 NDA  C7N  HC71  single    0.970  0.020  1.090
 NDA  C7N  HC72  single    0.970  0.020  1.090
 NDA  N7N  H71N  single    0.890  0.020  1.040
 NDA  N7N  H72N  single    0.890  0.020  1.040
 NDA  C4N  C5N   aromatic  1.377  0.020  1.377
 NDA  C4N  H4N   single    0.930  0.020  1.080
 NDA  C5N  C6N   aromatic  1.383  0.020  1.383
 NDA  C5N  H5N   single    0.930  0.020  1.080
 NDA  C6N  H6N   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
 NDA  O3    PA   O5B    92.95  3.000
 NDA  O3    PA   O2A   110.81  3.000
 NDA  O5B   PA   O2A   109.31  3.000
 NDA  O3    PA   O1A   110.95  3.000
 NDA  O5B   PA   O1A   109.50  3.000
 NDA  O2A   PA   O1A   119.97  3.000
 NDA  C5B   O5B  PA    117.77  3.000
 NDA  H52A  C5B  H51A  106.87  3.000
 NDA  H52A  C5B  C4B   108.23  3.000
 NDA  H51A  C5B  C4B   110.20  3.000
 NDA  H52A  C5B  O5B   110.98  3.000
 NDA  H51A  C5B  O5B   111.53  3.000
 NDA  C4B   C5B  O5B   108.97  3.000
 NDA  H4B   C4B  C3B   111.07  3.000
 NDA  H4B   C4B  O4B   108.05  3.000
 NDA  C3B   C4B  O4B   105.84  3.000
 NDA  H4B   C4B  C5B   109.30  3.000
 NDA  C3B   C4B  C5B   111.67  3.000
 NDA  O4B   C4B  C5B   110.82  3.000
 NDA  C1B   O4B  C4B   110.77  3.000
 NDA  H3B   C3B  C2B   111.91  3.000
 NDA  H3B   C3B  O3B   111.76  3.000
 NDA  C2B   C3B  O3B   111.05  3.000
 NDA  H3B   C3B  C4B   111.78  3.000
 NDA  C2B   C3B  C4B   100.77  3.000
 NDA  O3B   C3B  C4B   109.05  3.000
 NDA  HO3A  O3B  C3B   107.97  3.000
 NDA  H2B   C2B  C1B   109.31  3.000
 NDA  H2B   C2B  O2B   111.61  3.000
 NDA  C1B   C2B  O2B   110.08  3.000
 NDA  H2B   C2B  C3B   109.06  3.000
 NDA  C1B   C2B  C3B   101.01  3.000
 NDA  O2B   C2B  C3B   115.18  3.000
 NDA  HO2A  O2B  C2B   108.80  3.000
 NDA  H1B   C1B  N9A   106.15  3.000
 NDA  H1B   C1B  C2B   109.98  3.000
 NDA  N9A   C1B  C2B   114.01  3.000
 NDA  H1B   C1B  O4B   111.78  3.000
 NDA  N9A   C1B  O4B   109.19  3.000
 NDA  C2B   C1B  O4B   105.83  3.000
 NDA  C4A   N9A  C8A   106.49  3.000
 NDA  C4A   N9A  C1B   126.00  3.000
 NDA  C8A   N9A  C1B   127.49  3.000
 NDA  H8A   C8A  N7A   124.57  3.000
 NDA  H8A   C8A  N9A   122.43  3.000
 NDA  N7A   C8A  N9A   112.98  3.000
 NDA  C5A   N7A  C8A   104.63  3.000
 NDA  C4A   C5A  C6A   116.31  3.000
 NDA  C4A   C5A  N7A   110.79  3.000
 NDA  C6A   C5A  N7A   132.90  3.000
 NDA  N1A   C6A  N6A   119.31  3.000
 NDA  N1A   C6A  C5A   117.99  3.000
 NDA  N6A   C6A  C5A   122.70  3.000
 NDA  H62A  N6A  H61A  118.17  3.000
 NDA  H62A  N6A  C6A   120.18  3.000
 NDA  H61A  N6A  C6A   120.94  3.000
 NDA  C2A   N1A  C6A   119.08  3.000
 NDA  H2A   C2A  N3A   116.12  3.000
 NDA  H2A   C2A  N1A   115.40  3.000
 NDA  N3A   C2A  N1A   128.48  3.000
 NDA  C4A   N3A  C2A   111.73  3.000
 NDA  N3A   C4A  C5A   126.42  3.000
 NDA  N3A   C4A  N9A   128.47  3.000
 NDA  C5A   C4A  N9A   105.11  3.000
 NDA  PN    O3   PA    126.85  3.000
 NDA  O5D   PN   O2N   109.15  3.000
 NDA  O5D   PN   O1N   109.11  3.000
 NDA  O2N   PN   O1N   121.05  3.000
 NDA  O5D   PN   O3     97.01  3.000
 NDA  O2N   PN   O3    111.07  3.000
 NDA  O1N   PN   O3    106.77  3.000
 NDA  C5D   O5D  PN    116.86  3.000
 NDA  H52N  C5D  H51N  106.80  3.000
 NDA  H52N  C5D  C4D   110.51  3.000
 NDA  H51N  C5D  C4D   107.72  3.000
 NDA  H52N  C5D  O5D   111.16  3.000
 NDA  H51N  C5D  O5D   111.31  3.000
 NDA  C4D   C5D  O5D   109.27  3.000
 NDA  H4D   C4D  C3D   111.97  3.000
 NDA  H4D   C4D  O4D   106.71  3.000
 NDA  C3D   C4D  O4D   103.87  3.000
 NDA  H4D   C4D  C5D   109.65  3.000
 NDA  C3D   C4D  C5D   112.18  3.000
 NDA  O4D   C4D  C5D   112.23  3.000
 NDA  C1D   O4D  C4D   110.88  3.000
 NDA  H3D   C3D  C2D   111.18  3.000
 NDA  H3D   C3D  O3D   112.18  3.000
 NDA  C2D   C3D  O3D   111.09  3.000
 NDA  H3D   C3D  C4D   112.31  3.000
 NDA  C2D   C3D  C4D   100.93  3.000
 NDA  O3D   C3D  C4D   108.62  3.000
 NDA  HO3N  O3D  C3D   108.21  3.000
 NDA  H2D   C2D  C1D   109.73  3.000
 NDA  H2D   C2D  O2D   111.34  3.000
 NDA  C1D   C2D  O2D   110.16  3.000
 NDA  H2D   C2D  C3D   109.06  3.000
 NDA  C1D   C2D  C3D   101.58  3.000
 NDA  O2D   C2D  C3D   114.52  3.000
 NDA  HO2N  O2D  C2D   108.92  3.000
 NDA  H1D   C1D  N1N   105.35  3.000
 NDA  H1D   C1D  C2D   111.80  3.000
 NDA  N1N   C1D  C2D   111.06  3.000
 NDA  H1D   C1D  O4D   110.93  3.000
 NDA  N1N   C1D  O4D   110.14  3.000
 NDA  C2D   C1D  O4D   107.59  3.000
 NDA  C6N   N1N  C2N   121.79  3.000
 NDA  C6N   N1N  C1D   121.14  3.000
 NDA  C2N   N1N  C1D   117.06  3.000
 NDA  H2N   C2N  C3N   122.23  3.000
 NDA  H2N   C2N  N1N   116.57  3.000
 NDA  C3N   C2N  N1N   121.19  3.000
 NDA  C4N   C3N  C7N   121.46  3.000
 NDA  C4N   C3N  C2N   117.74  3.000
 NDA  C7N   C3N  C2N   120.80  3.000
 NDA  HC72  C7N  HC71  106.18  3.000
 NDA  HC72  C7N  N7N   114.71  3.000
 NDA  HC71  C7N  N7N   108.14  3.000
 NDA  HC72  C7N  C3N   109.01  3.000
 NDA  HC71  C7N  C3N   107.91  3.000
 NDA  N7N   C7N  C3N   110.60  3.000
 NDA  H72N  N7N  H71N  106.42  3.000
 NDA  H72N  N7N  C7N   109.45  3.000
 NDA  H71N  N7N  C7N   109.89  3.000
 NDA  H4N   C4N  C5N   120.64  3.000
 NDA  H4N   C4N  C3N   119.36  3.000
 NDA  C5N   C4N  C3N   120.00  3.000
 NDA  H5N   C5N  C6N   118.11  3.000
 NDA  H5N   C5N  C4N   122.27  3.000
 NDA  C6N   C5N  C4N   119.62  3.000
 NDA  H6N   C6N  C5N   121.52  3.000
 NDA  H6N   C6N  N1N   118.82  3.000
 NDA  C5N   C6N  N1N   119.63  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
 NDA  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NDA  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NDA  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NDA  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NDA  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NDA  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NDA  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NDA  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NDA  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NDA  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NDA  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NDA  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NDA  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NDA  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NDA  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NDA  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NDA  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NDA  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NDA  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NDA  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NDA  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NDA  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NDA  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NDA  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 NDA  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 NDA  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 NDA  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 NDA  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 NDA  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 NDA  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 NDA  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 NDA  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NDA  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 NDA  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 NDA  CONST_35  H2A   C2A  N1A  C6A   180.00   0.0  0
 NDA  CONST_36  H2N   C2N  N1N  C1D     0.00   0.0  0
 NDA  CONST_37  H6N   C6N  N1N  C1D     0.00   0.0  0
 NDA  CONST_38  H5N   C5N  C6N  N1N   180.00   0.0  0
 NDA  CONST_39  H4N   C4N  C3N  C2N   180.00   0.0  0
 NDA  CONST_40  H61A  N6A  C6A  C5A     0.00   0.0  0
 NDA  CONST_41  H62A  N6A  C6A  C5A   180.00   0.0  0
 NDA  Var_01    N7N   C7N  C3N  C2N  -135.11  30.0  2
 NDA  Var_02    C4B   C5B  O5B  PA   -149.23  30.0  3
 NDA  Var_03    C4D   C5D  O5D  PN   -158.77  30.0  3
 NDA  Var_04    H71N  N7N  C7N  C3N    75.06  30.0  3
 NDA  Var_05    O1N   PN   O3   PA    162.42  30.0  3
 NDA  Var_06    O3    PA   O5B  C5B   170.46  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
 NDA  chir_02  C4B  C5B  O4B  C3B  negativ
 NDA  chir_03  C3B  O3B  C4B  C2B  positiv
 NDA  chir_04  C2B  O2B  C3B  C1B  positiv
 NDA  chir_05  C1B  O4B  N9A  C2B  negativ
 NDA  chir_06  C4D  C5D  O4D  C3D  negativ
 NDA  chir_07  C3D  O3D  C4D  C2D  positiv
 NDA  chir_08  C2D  O2D  C3D  C1D  positiv
 NDA  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
 NDA  plan-1  C6A   0.020
 NDA  plan-1  N6A   0.020
 NDA  plan-1  H61A  0.020
 NDA  plan-1  H62A  0.020
 NDA  plan-2  C1D   0.020
 NDA  plan-2  N1N   0.020
 NDA  plan-2  C2N   0.020
 NDA  plan-2  C3N   0.020
 NDA  plan-2  C7N   0.020
 NDA  plan-2  C4N   0.020
 NDA  plan-2  C5N   0.020
 NDA  plan-2  C6N   0.020
 NDA  plan-2  H2N   0.020
 NDA  plan-2  H4N   0.020
 NDA  plan-2  H5N   0.020
 NDA  plan-2  H6N   0.020
 NDA  plan-3  C1B   0.020
 NDA  plan-3  N9A   0.020
 NDA  plan-3  C8A   0.020
 NDA  plan-3  N7A   0.020
 NDA  plan-3  C5A   0.020
 NDA  plan-3  C6A   0.020
 NDA  plan-3  N6A   0.020
 NDA  plan-3  N1A   0.020
 NDA  plan-3  C2A   0.020
 NDA  plan-3  N3A   0.020
 NDA  plan-3  C4A   0.020
 NDA  plan-3  H8A   0.020
 NDA  plan-3  H2A   0.020

