# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 18:14:43 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen 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(=O)NC(=Nc45)N)[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
 NGD  NGD  '[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  71  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NGD
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
 NGD  O6A   O  O      0  -0.468   0.9822  -6.1090  -5.0503
 NGD  C6A   C  CR6    0   0.526   1.3563  -5.5410  -4.0408
 NGD  C5A   C  CR56   0  -0.069   0.5879  -4.7964  -3.0969
 NGD  N7A   N  N      0  -0.445  -0.7544  -4.5338  -3.0408
 NGD  C8A   C  CR15   0   0.087  -0.9181  -3.8644  -1.9389
 NGD  N9A   N  NR5    0  -0.551   0.2616  -3.6571  -1.2668
 NGD  C4A   C  CR56   0   0.520   1.2323  -4.2530  -2.0065
 NGD  N3A   N  N      0  -0.587   2.5467  -4.2788  -1.7119
 NGD  C2A   C  CR6    0   0.732   3.2546  -4.9749  -2.5732
 NGD  N2A   N  NH2    0  -0.832   4.5800  -5.0742  -2.4224
 NGD  N1A   N  NR16   0  -0.726   2.6991  -5.6024  -3.6451
 NGD  C1'   C  CR15   0   0.231   0.4665  -3.1156   0.0703
 NGD  O4'   O  O      0  -0.501  -0.7495  -2.6525   0.5593
 NGD  C2'   C  CR15   0  -0.054   1.4437  -1.9284   0.0937
 NGD  O2'   O  OH1    0  -0.675   2.7717  -2.2834   0.3230
 NGD  C3'   C  CR15   0  -0.015   0.8819  -1.1103   1.2541
 NGD  O3'   O  OH1    0  -0.674   1.2692  -1.6611   2.4893
 NGD  C4'   C  CR15   0  -0.048  -0.6142  -1.3266   1.0857
 NGD  C5'   C  CH2    0  -0.157  -1.2902  -0.3494   0.1362
 NGD  O5'   O  O2     0  -0.614  -1.1801   0.9344   0.7027
 NGD  PA    P  P      0   1.371  -1.8727   2.2325  -0.0162
 NGD  O1A   O  OP    -1  -0.791  -3.3229   1.9705  -0.2621
 NGD  O2A   O  O      0  -0.785  -1.3872   3.4131   0.7544
 NGD  O3    O  O2     0  -0.753  -1.1831   2.2066  -1.5159
 NGD  PB    P  P      0   1.418   0.3777   2.4495  -1.9355
 NGD  O1B   O  O      0  -0.761   0.7626   3.8824  -1.8332
 NGD  O2B   O  OP    -1  -0.764   1.2140   1.3665  -1.2946
 NGD  O5'R  O  O2     0  -0.607   0.2300   2.1255  -3.5301
 NGD  C5'R  C  CH2    0  -0.167  -0.0187   0.8133  -3.9778
 NGD  C4'R  C  CH1    0  -0.022   0.9931   0.4451  -5.0413
 NGD  C3'R  C  CH1    0  -0.065   0.8528  -1.0081  -5.5034
 NGD  O3'R  O  OH1    0  -0.672   1.2454  -1.2005  -6.8361
 NGD  C2'R  C  CH1    0   0.006   1.9053  -1.7100  -4.6458
 NGD  O2'R  O  OH1    0  -0.635   2.3404  -2.9445  -5.0867
 NGD  O4'R  O  O2     0  -0.488   2.3339   0.5754  -4.5238
 NGD  C1'R  C  CH1    0   0.194   2.9948  -0.6280  -4.6167
 NGD  N1    N  N      1  -0.465   3.9043  -0.8102  -3.4594
 NGD  C6    C  C1     0   0.088   4.8961  -1.7000  -3.6164
 NGD  C5    C  C1     0  -0.338   5.7609  -1.9587  -2.5837
 NGD  C4    C  C1     0  -0.105   5.6023  -1.2799  -1.3888
 NGD  C2    C  C1     0   0.053   3.7158  -0.1509  -2.3065
 NGD  C3    C  C      0  -0.149   4.5677  -0.3636  -1.2394
 NGD  C7    C  C      0   0.510   4.4744   0.3742   0.0738
 NGD  N7    N  NH2    0  -0.866   3.4452   1.1964   0.2507
 NGD  O7    O  O      0  -0.478   5.3664   0.2068   0.8946
 NGD  H8A   H  HCR5   0   0.293  -1.8597  -3.4973  -1.5647
 NGD  H2A1  H  HNH2   0   0.413   4.9797  -4.7866  -1.5457
 NGD  H2A2  H  HNH2   0   0.419   5.1170  -5.7301  -2.9638
 NGD  HN1A  H  HNR6   0   0.425   3.3126  -6.1144  -4.2663
 NGD  H1'   H  HCR5   0   0.262   0.8520  -3.9300   0.6954
 NGD  H2'   H  HCR5   0   0.223   1.3303  -1.3447  -0.8319
 NGD  HO2   H  HOH1   0   0.462   3.0003  -2.9857  -0.3139
 NGD  H3'   H  HCR5   0   0.259   1.1572  -0.0548   1.1731
 NGD  HO3   H  HOH1   0   0.451   2.2142  -1.8472   2.4487
 NGD  H4'   H  HCR5   0   0.263  -1.1221  -1.2947   2.0536
 NGD  H51   H  HCH2   0   0.231  -2.3378  -0.6452   0.0111
 NGD  H52   H  HCH2   0   0.206  -0.8151  -0.3905  -0.8491
 NGD  H5'1  H  HCH2   0   0.207   0.0061   0.0857  -3.1591
 NGD  H5'2  H  HCH2   0   0.244  -1.0163   0.7588  -4.4241
 NGD  HC4'  H  HCH1   0   0.277   0.8967   1.1316  -5.8869
 NGD  HC3'  H  HCH1   0   0.277  -0.1543  -1.3970  -5.3146
 NGD  HO3'  H  HOH1   0   0.473   0.5310  -0.9358  -7.4240
 NGD  HC2'  H  HCH1   0   0.257   1.5163  -1.8392  -3.6284
 NGD  HO2'  H  HOH1   0   0.459   2.3945  -2.9297  -6.0511
 NGD  HC1'  H  HCH1   0   0.296   3.6405  -0.6806  -5.5003
 NGD  H6    H  H      0   0.353   4.9817  -2.1781  -4.5805
 NGD  H5    H  H      0   0.320   6.5558  -2.6742  -2.7269
 NGD  H4    H  H      0   0.311   6.2870  -1.4566  -0.5716
 NGD  H2    H  H      0   0.358   2.8780   0.5360  -2.2734
 NGD  HN71  H  HNH2   0   0.454   2.6255   1.2917  -0.3674
 NGD  HN72  H  HNH2   0   0.399   3.3948   1.6815   1.1335

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
 NGD  O6A   C6A   double    1.217  0.020  1.217
 NGD  C6A   N1A   single    1.401  0.020  1.401
 NGD  C6A   C5A   single    1.427  0.020  1.427
 NGD  C5A   N7A   aromatic  1.369  0.020  1.369
 NGD  C5A   C4A   aromatic  1.378  0.020  1.378
 NGD  N7A   C8A   aromatic  1.300  0.020  1.300
 NGD  C8A   N9A   aromatic  1.373  0.020  1.373
 NGD  C8A   H8A   single    0.930  0.020  1.080
 NGD  N9A   C4A   aromatic  1.358  0.020  1.358
 NGD  N9A   C1'   single    1.457  0.020  1.457
 NGD  C4A   N3A   single    1.347  0.020  1.347
 NGD  N3A   C2A   double    1.314  0.020  1.314
 NGD  C2A   N1A   single    1.361  0.020  1.361
 NGD  C2A   N2A   single    1.338  0.020  1.338
 NGD  N2A   H2A1  single    0.890  0.020  1.040
 NGD  N2A   H2A2  single    0.890  0.020  1.040
 NGD  N1A   HN1A  single    0.860  0.020  1.020
 NGD  C1'   O4'   single    1.390  0.020  1.390
 NGD  C1'   C2'   single    1.538  0.020  1.538
 NGD  C1'   H1'   single    0.970  0.020  1.090
 NGD  O4'   C4'   single    1.433  0.020  1.433
 NGD  C2'   O2'   single    1.394  0.020  1.394
 NGD  C2'   C3'   single    1.527  0.020  1.527
 NGD  C2'   H2'   single    0.970  0.020  1.090
 NGD  O2'   HO2   single    0.850  0.020  0.980
 NGD  C3'   C4'   single    1.521  0.020  1.521
 NGD  C3'   O3'   single    1.407  0.020  1.407
 NGD  C3'   H3'   single    0.970  0.020  1.090
 NGD  O3'   HO3   single    0.850  0.020  0.980
 NGD  C4'   C5'   single    1.521  0.020  1.521
 NGD  C4'   H4'   single    0.970  0.020  1.090
 NGD  C5'   O5'   single    1.408  0.020  1.408
 NGD  C5'   H51   single    0.970  0.020  1.090
 NGD  C5'   H52   single    0.970  0.020  1.090
 NGD  O5'   PA    single    1.638  0.020  1.638
 NGD  PA    O3    single    1.651  0.020  1.651
 NGD  PA    O2A   deloc     1.491  0.020  1.491
 NGD  PA    O1A   deloc     1.494  0.020  1.494
 NGD  O3    PB    single    1.634  0.020  1.634
 NGD  PB    O5'R  single    1.634  0.020  1.634
 NGD  PB    O1B   deloc     1.487  0.020  1.487
 NGD  PB    O2B   deloc     1.511  0.020  1.511
 NGD  O5'R  C5'R  single    1.409  0.020  1.409
 NGD  C5'R  C4'R  single    1.513  0.020  1.513
 NGD  C5'R  H5'1  single    0.970  0.020  1.090
 NGD  C5'R  H5'2  single    0.970  0.020  1.090
 NGD  C4'R  O4'R  single    1.443  0.020  1.443
 NGD  C4'R  C3'R  single    1.531  0.020  1.531
 NGD  C4'R  HC4'  single    0.970  0.020  1.090
 NGD  C3'R  O3'R  single    1.403  0.020  1.403
 NGD  C3'R  C2'R  single    1.528  0.020  1.528
 NGD  C3'R  HC3'  single    0.970  0.020  1.090
 NGD  O3'R  HO3'  single    0.850  0.020  0.980
 NGD  C2'R  O2'R  single    1.381  0.020  1.381
 NGD  C2'R  C1'R  single    1.536  0.020  1.536
 NGD  C2'R  HC2'  single    0.970  0.020  1.090
 NGD  O2'R  HO2'  single    0.850  0.020  0.980
 NGD  O4'R  C1'R  single    1.376  0.020  1.376
 NGD  C1'R  N1    single    1.483  0.020  1.483
 NGD  C1'R  HC1'  single    0.970  0.020  1.090
 NGD  N1    C6    aromatic  1.342  0.020  1.342
 NGD  N1    C2    aromatic  1.341  0.020  1.341
 NGD  C6    C5    aromatic  1.372  0.020  1.372
 NGD  C6    H6    single    0.930  0.020  1.080
 NGD  C5    C4    aromatic  1.383  0.020  1.383
 NGD  C5    H5    single    0.930  0.020  1.080
 NGD  C4    C3    aromatic  1.390  0.020  1.390
 NGD  C4    H4    single    0.930  0.020  1.080
 NGD  C2    C3    aromatic  1.382  0.020  1.382
 NGD  C2    H2    single    0.930  0.020  1.080
 NGD  C3    C7    single    1.509  0.020  1.509
 NGD  C7    N7    single    1.329  0.020  1.329
 NGD  C7    O7    double    1.224  0.020  1.224
 NGD  N7    HN71  single    0.860  0.020  1.020
 NGD  N7    HN72  single    0.860  0.020  1.020

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
 NGD  N1A   C6A   C5A   110.62  3.000
 NGD  C5A   C6A   O6A   128.80  3.000
 NGD  N1A   C6A   O6A   120.55  3.000
 NGD  C4A   C5A   N7A   110.51  3.000
 NGD  C4A   C5A   C6A   118.51  3.000
 NGD  N7A   C5A   C6A   130.94  3.000
 NGD  C8A   N7A   C5A   104.89  3.000
 NGD  H8A   C8A   N9A   121.95  3.000
 NGD  H8A   C8A   N7A   125.44  3.000
 NGD  N9A   C8A   N7A   112.61  3.000
 NGD  C1'   N9A   C4A   124.22  3.000
 NGD  C1'   N9A   C8A   128.75  3.000
 NGD  C4A   N9A   C8A   106.33  3.000
 NGD  N3A   C4A   N9A   125.91  3.000
 NGD  N3A   C4A   C5A   128.44  3.000
 NGD  N9A   C4A   C5A   105.65  3.000
 NGD  C2A   N3A   C4A   113.10  3.000
 NGD  N1A   C2A   N2A   117.33  3.000
 NGD  N2A   C2A   N3A   119.94  3.000
 NGD  N1A   C2A   N3A   122.72  3.000
 NGD  H2A2  N2A   H2A1  116.33  3.000
 NGD  H2A2  N2A   C2A   121.11  3.000
 NGD  H2A1  N2A   C2A   118.10  3.000
 NGD  HN1A  N1A   C2A   117.99  3.000
 NGD  HN1A  N1A   C6A   115.45  3.000
 NGD  C2A   N1A   C6A   126.41  3.000
 NGD  H1'   C1'   C2'   109.96  3.000
 NGD  H1'   C1'   O4'   110.75  3.000
 NGD  C2'   C1'   O4'   107.06  3.000
 NGD  H1'   C1'   N9A   107.25  3.000
 NGD  C2'   C1'   N9A   112.97  3.000
 NGD  O4'   C1'   N9A   108.88  3.000
 NGD  C4'   O4'   C1'   110.78  3.000
 NGD  H2'   C2'   C3'   108.49  3.000
 NGD  H2'   C2'   O2'   111.83  3.000
 NGD  C3'   C2'   O2'   111.23  3.000
 NGD  H2'   C2'   C1'   109.35  3.000
 NGD  C3'   C2'   C1'   101.04  3.000
 NGD  O2'   C2'   C1'   114.29  3.000
 NGD  HO2   O2'   C2'   107.42  3.000
 NGD  H3'   C3'   C4'   112.12  3.000
 NGD  H3'   C3'   O3'   111.93  3.000
 NGD  C4'   C3'   O3'   108.20  3.000
 NGD  H3'   C3'   C2'   111.61  3.000
 NGD  O3'   C3'   C2'   110.87  3.000
 NGD  C4'   C3'   C2'   101.63  3.000
 NGD  HO3   O3'   C3'   107.97  3.000
 NGD  H4'   C4'   C5'   109.11  3.000
 NGD  H4'   C4'   C3'   110.78  3.000
 NGD  C5'   C4'   C3'   114.51  3.000
 NGD  H4'   C4'   O4'   107.96  3.000
 NGD  C5'   C4'   O4'   108.86  3.000
 NGD  C3'   C4'   O4'   105.38  3.000
 NGD  H52   C5'   H51   107.58  3.000
 NGD  H52   C5'   O5'   111.26  3.000
 NGD  H51   C5'   O5'   111.53  3.000
 NGD  H52   C5'   C4'   110.17  3.000
 NGD  H51   C5'   C4'   108.83  3.000
 NGD  O5'   C5'   C4'   107.46  3.000
 NGD  PA    O5'   C5'   120.88  3.000
 NGD  O3    PA    O2A   110.24  3.000
 NGD  O2A   PA    O1A   122.68  3.000
 NGD  O3    PA    O1A   104.67  3.000
 NGD  O1A   PA    O5'   110.11  3.000
 NGD  O2A   PA    O5'   105.25  3.000
 NGD  O3    PA    O5'   102.11  3.000
 NGD  PB    O3    PA    129.04  3.000
 NGD  O5'R  PB    O2B   108.77  3.000
 NGD  O2B   PB    O1B   121.21  3.000
 NGD  O5'R  PB    O1B   106.36  3.000
 NGD  O2B   PB    O3    108.25  3.000
 NGD  O1B   PB    O3    111.88  3.000
 NGD  O5'R  PB    O3     97.75  3.000
 NGD  C5'R  O5'R  PB    120.73  3.000
 NGD  H5'2  C5'R  H5'1  107.00  3.000
 NGD  H5'2  C5'R  C4'R  108.11  3.000
 NGD  H5'1  C5'R  C4'R  110.39  3.000
 NGD  H5'2  C5'R  O5'R  109.69  3.000
 NGD  H5'1  C5'R  O5'R  112.16  3.000
 NGD  C4'R  C5'R  O5'R  109.38  3.000
 NGD  HC4'  C4'R  O4'R  107.61  3.000
 NGD  HC4'  C4'R  C3'R  110.75  3.000
 NGD  O4'R  C4'R  C3'R  106.20  3.000
 NGD  HC4'  C4'R  C5'R  109.38  3.000
 NGD  C3'R  C4'R  C5'R  112.44  3.000
 NGD  O4'R  C4'R  C5'R  110.32  3.000
 NGD  HC3'  C3'R  C2'R  111.91  3.000
 NGD  HC3'  C3'R  O3'R  111.86  3.000
 NGD  C2'R  C3'R  O3'R  106.10  3.000
 NGD  HC3'  C3'R  C4'R  111.65  3.000
 NGD  C2'R  C3'R  C4'R  101.74  3.000
 NGD  O3'R  C3'R  C4'R  113.03  3.000
 NGD  HO3'  O3'R  C3'R  109.57  3.000
 NGD  HC2'  C2'R  C1'R  108.48  3.000
 NGD  HC2'  C2'R  O2'R  107.61  3.000
 NGD  C1'R  C2'R  O2'R  114.35  3.000
 NGD  HC2'  C2'R  C3'R  109.29  3.000
 NGD  C1'R  C2'R  C3'R  100.11  3.000
 NGD  O2'R  C2'R  C3'R  116.63  3.000
 NGD  HO2'  O2'R  C2'R  108.83  3.000
 NGD  C1'R  O4'R  C4'R  110.06  3.000
 NGD  HC1'  C1'R  N1    105.19  3.000
 NGD  HC1'  C1'R  O4'R  112.31  3.000
 NGD  N1    C1'R  O4'R  110.44  3.000
 NGD  HC1'  C1'R  C2'R  111.65  3.000
 NGD  N1    C1'R  C2'R  111.30  3.000
 NGD  O4'R  C1'R  C2'R  106.07  3.000
 NGD  C2    N1    C6    122.03  3.000
 NGD  C2    N1    C1'R  121.61  3.000
 NGD  C6    N1    C1'R  116.32  3.000
 NGD  H6    C6    C5    122.61  3.000
 NGD  H6    C6    N1    117.18  3.000
 NGD  C5    C6    N1    120.20  3.000
 NGD  H5    C5    C4    121.63  3.000
 NGD  H5    C5    C6    119.32  3.000
 NGD  C4    C5    C6    119.04  3.000
 NGD  H4    C4    C3    119.87  3.000
 NGD  H4    C4    C5    120.02  3.000
 NGD  C3    C4    C5    120.11  3.000
 NGD  H2    C2    C3    123.40  3.000
 NGD  H2    C2    N1    116.51  3.000
 NGD  C3    C2    N1    120.09  3.000
 NGD  C7    C3    C2    123.96  3.000
 NGD  C7    C3    C4    117.50  3.000
 NGD  C2    C3    C4    118.51  3.000
 NGD  O7    C7    N7    124.05  3.000
 NGD  O7    C7    C3    118.15  3.000
 NGD  N7    C7    C3    117.78  3.000
 NGD  HN72  N7    HN71  116.14  3.000
 NGD  HN72  N7    C7    116.92  3.000
 NGD  HN71  N7    C7    126.38  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
 NGD  CONST_01  N9A   C8A   N7A   C5A      0.00   0.0  0
 NGD  CONST_02  C8A   N9A   C4A   C5A      0.00   0.0  0
 NGD  CONST_03  N9A   C4A   C5A   N7A      0.00   0.0  0
 NGD  CONST_04  C4A   N9A   C8A   N7A      0.00   0.0  0
 NGD  CONST_05  C4A   C5A   N7A   C8A      0.00   0.0  0
 NGD  CONST_06  C4    C5    C6    N1       0.00   0.0  0
 NGD  CONST_07  C4    C3    C2    N1       0.00   0.0  0
 NGD  CONST_08  C3    C2    N1    C6       0.00   0.0  0
 NGD  CONST_09  C3    C4    C5    C6       0.00   0.0  0
 NGD  CONST_10  C2    N1    C6    C5       0.00   0.0  0
 NGD  CONST_11  C2    C3    C4    C5       0.00   0.0  0
 NGD  CONST_12  C1'   N9A   C4A   C5A    180.00   0.0  0
 NGD  CONST_13  C1'   N9A   C8A   N7A    180.00   0.0  0
 NGD  CONST_14  C1'   N9A   C4A   N3A      0.00   0.0  0
 NGD  CONST_15  C5    C6    N1    C1'R   180.00   0.0  0
 NGD  CONST_16  C3    C2    N1    C1'R   180.00   0.0  0
 NGD  CONST_17  N3A   C2A   N1A   C6A      0.00   0.0  0
 NGD  CONST_18  C2A   N1A   C6A   C5A      0.00   0.0  0
 NGD  CONST_19  N1A   C2A   N3A   C4A      0.00   0.0  0
 NGD  CONST_20  C7    C3    C2    N1     180.00   0.0  0
 NGD  CONST_21  C7    C3    C4    C5     180.00   0.0  0
 NGD  CONST_22  C2A   N1A   C6A   O6A    180.00   0.0  0
 NGD  CONST_23  N2A   C2A   N1A   C6A    180.00   0.0  0
 NGD  CONST_24  N2A   C2A   N3A   C4A    180.00   0.0  0
 NGD  CONST_25  H8A   C8A   N7A   C5A    180.00   0.0  0
 NGD  CONST_26  H6    C6    N1    C1'R     0.00   0.0  0
 NGD  CONST_27  H2    C2    N1    C1'R     0.00   0.0  0
 NGD  CONST_28  H5    C5    C6    N1     180.00   0.0  0
 NGD  CONST_29  H4    C4    C5    C6     180.00   0.0  0
 NGD  CONST_30  HN1A  N1A   C6A   C5A    180.00   0.0  0
 NGD  CONST_31  H2A1  N2A   C2A   N3A      0.00   0.0  0
 NGD  CONST_32  H2A2  N2A   C2A   N3A    180.00   0.0  0
 NGD  CONST_33  HN71  N7    C7    C3       0.00   0.0  0
 NGD  CONST_34  HN72  N7    C7    C3     180.00   0.0  0
 NGD  Var_01    N7    C7    C3    C4    -176.35  30.0  2
 NGD  Var_02    C4'R  C5'R  O5'R  PB    -128.44  30.0  3
 NGD  Var_03    O3    PA    O5'   C5'    -57.17  30.0  3
 NGD  Var_04    O5'R  PB    O3    PA     175.31  30.0  3
 NGD  Var_05    H51   C5'   O5'   PA     -57.51  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
 NGD  chir_01  C1'   N9A   O4'   C2'   positiv
 NGD  chir_02  C2'   O2'   C1'   C3'   negativ
 NGD  chir_03  C3'   O3'   C4'   C2'   positiv
 NGD  chir_04  C4'   O4'   C3'   C5'   negativ
 NGD  chir_07  C4'R  C5'R  O4'R  C3'R  negativ
 NGD  chir_08  C3'R  O3'R  C4'R  C2'R  positiv
 NGD  chir_09  C2'R  O2'R  C3'R  C1'R  positiv
 NGD  chir_10  C1'R  O4'R  N1    C2'R  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
 NGD  plan-1  C1'R  0.020
 NGD  plan-1  N1    0.020
 NGD  plan-1  C6    0.020
 NGD  plan-1  C5    0.020
 NGD  plan-1  C4    0.020
 NGD  plan-1  C2    0.020
 NGD  plan-1  C3    0.020
 NGD  plan-1  C7    0.020
 NGD  plan-1  H6    0.020
 NGD  plan-1  H5    0.020
 NGD  plan-1  H4    0.020
 NGD  plan-1  H2    0.020
 NGD  plan-2  O6A   0.020
 NGD  plan-2  C6A   0.020
 NGD  plan-2  C5A   0.020
 NGD  plan-2  N7A   0.020
 NGD  plan-2  C8A   0.020
 NGD  plan-2  N9A   0.020
 NGD  plan-2  C4A   0.020
 NGD  plan-2  N3A   0.020
 NGD  plan-2  C2A   0.020
 NGD  plan-2  N2A   0.020
 NGD  plan-2  N1A   0.020
 NGD  plan-2  C1'   0.020
 NGD  plan-2  H8A   0.020
 NGD  plan-2  H2A1  0.020
 NGD  plan-2  H2A2  0.020
 NGD  plan-2  HN1A  0.020
 NGD  plan-3  C3    0.020
 NGD  plan-3  C7    0.020
 NGD  plan-3  N7    0.020
 NGD  plan-3  O7    0.020
 NGD  plan-3  HN71  0.020
 NGD  plan-3  HN72  0.020

