# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:12:00 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-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=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
 NAI  NAI  '[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-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  71  44  .  2020-11-04  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NAI
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
 NAI  PA    P  P      0   1.318   0.1127  -0.2927   2.2917
 NAI  O1A   O  O      0  -0.744  -1.1059  -0.5074   3.1391
 NAI  O2A   O  OP    -1  -0.857   1.4610  -0.7479   2.7646
 NAI  O5B   O  O2     0  -0.577   0.2807   1.3127   1.9781
 NAI  C5B   C  CH2    0  -0.216  -0.7878   2.2206   2.0946
 NAI  C4B   C  CH1    0   0.037  -1.3408   2.6389   0.7434
 NAI  O4B   O  O2     0  -0.498  -1.8343   1.5146   0.0128
 NAI  C3B   C  CH1    0  -0.047  -2.5252   3.5860   0.9005
 NAI  O3B   O  OH1    0  -0.460  -2.6027   4.4156  -0.2307
 NAI  C2B   C  CH1    0  -0.034  -3.6870   2.5907   0.9292
 NAI  O2B   O  OH1    0  -0.595  -4.9295   3.1180   0.5715
 NAI  C1B   C  CH1    0   0.112  -3.2235   1.5787  -0.1173
 NAI  N9A   N  N      0  -0.457  -3.8008   0.2696   0.0376
 NAI  C8A   C  C1     0   0.113  -3.6182  -0.6148   1.0681
 NAI  N7A   N  N      0  -0.469  -4.3319  -1.6942   0.9472
 NAI  C5A   C  C      0   0.098  -5.0072  -1.5303  -0.2331
 NAI  C6A   C  C      0   0.326  -5.9268  -2.3325  -0.9281
 NAI  N6A   N  NH2    0  -0.836  -6.3381  -3.5200  -0.4697
 NAI  N1A   N  N      0  -0.302  -6.4163  -1.8736  -2.0861
 NAI  C2A   C  C1     0   0.040  -6.0158  -0.6840  -2.5287
 NAI  N3A   N  N      0  -0.334  -5.1652   0.1570  -1.9677
 NAI  C4A   C  C      0   0.359  -4.6868  -0.3157  -0.8182
 NAI  O3    O  O2     0  -0.777  -0.1324  -0.8167   0.7635
 NAI  PN    P  P      0   1.355  -0.5771  -2.3077   0.2336
 NAI  O1N   O  OP    -1  -0.897  -1.5035  -2.1230  -0.9211
 NAI  O2N   O  O      0  -0.738  -0.8901  -3.1864   1.4026
 NAI  O5D   O  O2     0  -0.636   0.8418  -2.8040  -0.4456
 NAI  C5D   C  CH2    0  -0.268   1.9008  -3.1686   0.4104
 NAI  C4D   C  CH1    0  -0.004   3.1754  -3.2904  -0.4003
 NAI  O4D   O  O2     0  -0.438   3.4532  -2.0808  -1.1109
 NAI  C3D   C  CH1    0  -0.161   4.3791  -3.5314   0.5029
 NAI  O3D   O  OH1    0  -0.655   5.3559  -4.2505  -0.2066
 NAI  C2D   C  CH1    0  -0.034   4.8383  -2.0939   0.7630
 NAI  O2D   O  OH1    0  -0.666   6.1828  -1.9630   1.1244
 NAI  C1D   C  CH1    0   0.142   4.6089  -1.4592  -0.6079
 NAI  N1N   N  NR6    0  -0.370   4.4448  -0.0338  -0.6042
 NAI  C2N   C  CR16   0   0.013   5.3030   0.7684  -1.2883
 NAI  C3N   C  CR6    0  -0.221   5.2176   2.1128  -1.3213
 NAI  C7N   C  C      0   0.410   6.2364   2.8283  -2.1092
 NAI  O7N   O  O      0  -0.493   7.1471   2.2584  -2.7120
 NAI  N7N   N  NH2    0  -0.759   6.1205   4.1712  -2.1265
 NAI  C4N   C  C      0  -0.467   4.1301   2.8547  -0.5788
 NAI  C5N   C  CR16   0  -0.304   3.2225   1.8835   0.1177
 NAI  C6N   C  CR16   0  -0.057   3.3935   0.5647   0.0892
 NAI  H51A  H  HCH2   0   0.189  -1.5841   1.8153   2.7260
 NAI  H52A  H  HCH2   0   0.276  -0.4111   3.1202   2.5912
 NAI  H4B   H  HCH1   0   0.168  -0.5434   3.1070   0.1570
 NAI  H3B   H  HCH1   0   0.134  -2.4646   4.1737   1.8266
 NAI  HO3A  H  HOH1   0   0.450  -3.5035   4.7557  -0.2866
 NAI  H2B   H  HCH1   0   0.222  -3.7205   2.1091   1.9150
 NAI  HO2A  H  HOH1   0   0.444  -5.3386   3.5058   1.3516
 NAI  H1B   H  HCH1   0   0.277  -3.5210   1.9192  -1.1162
 NAI  H8A   H  H      0   0.327  -2.9247  -0.4213   1.8764
 NAI  H61A  H  HNH2   0   0.290  -5.8987  -3.9374   0.3317
 NAI  H62A  H  HNH2   0   0.363  -6.9301  -4.1002  -1.0382
 NAI  H2A   H  H      0   0.292  -6.4466  -0.3693  -3.4734
 NAI  H51N  H  HCH2   0   0.294   1.7106  -4.1403   0.8816
 NAI  H52N  H  HCH2   0   0.284   2.0295  -2.4385   1.2166
 NAI  H4D   H  HCH1   0   0.271   3.0682  -4.1010  -1.1289
 NAI  H3D   H  HCH1   0   0.284   4.0947  -4.0470   1.4303
 NAI  HO3N  H  HOH1   0   0.448   6.2104  -4.0637   0.2002
 NAI  H2D   H  HCH1   0   0.264   4.1732  -1.6329   1.5053
 NAI  HO2N  H  HOH1   0   0.451   6.2650  -2.1041   2.0729
 NAI  H1D   H  HCH1   0   0.318   5.4763  -1.6635  -1.2477
 NAI  H2N   H  HCR6   0   0.273   6.0927   0.2580  -1.8242
 NAI  H71N  H  HNH2   0   0.396   6.7711   4.7204  -2.6627
 NAI  H72N  H  HNH2   0   0.323   5.3702   4.6638  -1.6762
 NAI  H4N   H  H      0   0.224   3.5426   3.4836  -1.2611
 NAI  H42N  H  H      0   0.281   4.5574   3.5534   0.1529
 NAI  H5N   H  HCR6   0   0.189   2.3758   2.2692   0.6687
 NAI  H6N   H  HCR6   0   0.323   2.7188  -0.1001   0.6094

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
 NAI  PA   O1A   deloc     1.500  0.020  1.500
 NAI  PA   O2A   deloc     1.500  0.020  1.500
 NAI  PA   O5B   single    1.644  0.020  1.644
 NAI  PA   O3    single    1.634  0.020  1.634
 NAI  O5B  C5B   single    1.407  0.020  1.407
 NAI  C5B  C4B   single    1.519  0.020  1.519
 NAI  C5B  H51A  single    0.970  0.020  1.090
 NAI  C5B  H52A  single    0.970  0.020  1.090
 NAI  C4B  O4B   single    1.429  0.020  1.429
 NAI  C4B  C3B   single    1.525  0.020  1.525
 NAI  C4B  H4B   single    0.970  0.020  1.090
 NAI  O4B  C1B   single    1.397  0.020  1.397
 NAI  C3B  O3B   single    1.405  0.020  1.405
 NAI  C3B  C2B   single    1.530  0.020  1.530
 NAI  C3B  H3B   single    0.970  0.020  1.090
 NAI  O3B  HO3A  single    0.850  0.020  0.980
 NAI  C2B  O2B   single    1.396  0.020  1.396
 NAI  C2B  C1B   single    1.528  0.020  1.528
 NAI  C2B  H2B   single    0.970  0.020  1.090
 NAI  O2B  HO2A  single    0.850  0.020  0.980
 NAI  C1B  N9A   single    1.439  0.020  1.439
 NAI  C1B  H1B   single    0.970  0.020  1.090
 NAI  N9A  C8A   aromatic  1.370  0.020  1.370
 NAI  N9A  C4A   aromatic  1.364  0.020  1.364
 NAI  C8A  N7A   aromatic  1.300  0.020  1.300
 NAI  C8A  H8A   single    0.930  0.020  1.080
 NAI  N7A  C5A   aromatic  1.370  0.020  1.370
 NAI  C5A  C6A   aromatic  1.404  0.020  1.404
 NAI  C5A  C4A   aromatic  1.386  0.020  1.386
 NAI  C6A  N6A   single    1.338  0.020  1.338
 NAI  C6A  N1A   aromatic  1.338  0.020  1.338
 NAI  N6A  H61A  single    0.860  0.020  1.020
 NAI  N6A  H62A  single    0.860  0.020  1.020
 NAI  N1A  C2A   aromatic  1.331  0.020  1.331
 NAI  C2A  N3A   aromatic  1.321  0.020  1.321
 NAI  C2A  H2A   single    0.930  0.020  1.080
 NAI  N3A  C4A   aromatic  1.332  0.020  1.332
 NAI  O3   PN    single    1.644  0.020  1.644
 NAI  PN   O1N   deloc     1.492  0.020  1.492
 NAI  PN   O2N   deloc     1.495  0.020  1.495
 NAI  PN   O5D   single    1.650  0.020  1.650
 NAI  O5D  C5D   single    1.410  0.020  1.410
 NAI  C5D  C4D   single    1.516  0.020  1.516
 NAI  C5D  H51N  single    0.970  0.020  1.090
 NAI  C5D  H52N  single    0.970  0.020  1.090
 NAI  C4D  O4D   single    1.430  0.020  1.430
 NAI  C4D  C3D   single    1.524  0.020  1.524
 NAI  C4D  H4D   single    0.970  0.020  1.090
 NAI  O4D  C1D   single    1.405  0.020  1.405
 NAI  C3D  O3D   single    1.405  0.020  1.405
 NAI  C3D  C2D   single    1.531  0.020  1.531
 NAI  C3D  H3D   single    0.970  0.020  1.090
 NAI  O3D  HO3N  single    0.850  0.020  0.980
 NAI  C2D  O2D   single    1.398  0.020  1.398
 NAI  C2D  C1D   single    1.528  0.020  1.528
 NAI  C2D  H2D   single    0.970  0.020  1.090
 NAI  O2D  HO2N  single    0.850  0.020  0.980
 NAI  C1D  N1N   single    1.435  0.020  1.435
 NAI  C1D  H1D   single    0.970  0.020  1.090
 NAI  N1N  C2N   single    1.359  0.020  1.359
 NAI  N1N  C6N   single    1.394  0.020  1.394
 NAI  C2N  C3N   double    1.348  0.020  1.348
 NAI  C2N  H2N   single    0.930  0.020  1.080
 NAI  C3N  C7N   single    1.473  0.020  1.473
 NAI  C3N  C4N   single    1.511  0.020  1.511
 NAI  C7N  O7N   double    1.232  0.020  1.232
 NAI  C7N  N7N   single    1.348  0.020  1.348
 NAI  N7N  H71N  single    0.860  0.020  1.020
 NAI  N7N  H72N  single    0.860  0.020  1.020
 NAI  C4N  C5N   single    1.501  0.020  1.501
 NAI  C4N  H4N   single    0.970  0.020  1.090
 NAI  C4N  H42N  single    0.970  0.020  1.090
 NAI  C5N  C6N   double    1.330  0.020  1.330
 NAI  C5N  H5N   single    0.930  0.020  1.080
 NAI  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
 NAI  O3    PA   O5B    98.63  3.000
 NAI  O3    PA   O2A   109.42  3.000
 NAI  O5B   PA   O2A   105.34  3.000
 NAI  O3    PA   O1A   111.14  3.000
 NAI  O5B   PA   O1A   109.30  3.000
 NAI  O2A   PA   O1A   120.60  3.000
 NAI  C5B   O5B  PA    122.45  3.000
 NAI  H52A  C5B  H51A  107.04  3.000
 NAI  H52A  C5B  C4B   107.61  3.000
 NAI  H51A  C5B  C4B   110.52  3.000
 NAI  H52A  C5B  O5B   107.85  3.000
 NAI  H51A  C5B  O5B   111.19  3.000
 NAI  C4B   C5B  O5B   112.37  3.000
 NAI  H4B   C4B  C3B   110.82  3.000
 NAI  H4B   C4B  O4B   108.31  3.000
 NAI  C3B   C4B  O4B   105.85  3.000
 NAI  H4B   C4B  C5B   109.21  3.000
 NAI  C3B   C4B  C5B   111.24  3.000
 NAI  O4B   C4B  C5B   111.34  3.000
 NAI  C1B   O4B  C4B   110.80  3.000
 NAI  H3B   C3B  C2B   111.97  3.000
 NAI  H3B   C3B  O3B   111.46  3.000
 NAI  C2B   C3B  O3B   110.93  3.000
 NAI  H3B   C3B  C4B   112.11  3.000
 NAI  C2B   C3B  C4B   100.82  3.000
 NAI  O3B   C3B  C4B   109.07  3.000
 NAI  HO3A  O3B  C3B   107.84  3.000
 NAI  H2B   C2B  C1B   109.49  3.000
 NAI  H2B   C2B  O2B   111.63  3.000
 NAI  C1B   C2B  O2B   110.16  3.000
 NAI  H2B   C2B  C3B   108.99  3.000
 NAI  C1B   C2B  C3B   100.82  3.000
 NAI  O2B   C2B  C3B   115.17  3.000
 NAI  HO2A  O2B  C2B   108.83  3.000
 NAI  H1B   C1B  N9A   105.77  3.000
 NAI  H1B   C1B  C2B   109.63  3.000
 NAI  N9A   C1B  C2B   114.03  3.000
 NAI  H1B   C1B  O4B   111.65  3.000
 NAI  N9A   C1B  O4B   110.32  3.000
 NAI  C2B   C1B  O4B   105.56  3.000
 NAI  C4A   N9A  C8A   106.35  3.000
 NAI  C4A   N9A  C1B   125.70  3.000
 NAI  C8A   N9A  C1B   127.92  3.000
 NAI  H8A   C8A  N7A   124.73  3.000
 NAI  H8A   C8A  N9A   122.11  3.000
 NAI  N7A   C8A  N9A   113.14  3.000
 NAI  C5A   N7A  C8A   104.56  3.000
 NAI  C4A   C5A  C6A   116.31  3.000
 NAI  C4A   C5A  N7A   110.78  3.000
 NAI  C6A   C5A  N7A   132.91  3.000
 NAI  N1A   C6A  N6A   119.24  3.000
 NAI  N1A   C6A  C5A   118.15  3.000
 NAI  N6A   C6A  C5A   122.60  3.000
 NAI  H62A  N6A  H61A  117.97  3.000
 NAI  H62A  N6A  C6A   119.98  3.000
 NAI  H61A  N6A  C6A   120.50  3.000
 NAI  C2A   N1A  C6A   118.96  3.000
 NAI  H2A   C2A  N3A   116.15  3.000
 NAI  H2A   C2A  N1A   115.43  3.000
 NAI  N3A   C2A  N1A   128.42  3.000
 NAI  C4A   N3A  C2A   111.83  3.000
 NAI  N3A   C4A  C5A   126.33  3.000
 NAI  N3A   C4A  N9A   128.51  3.000
 NAI  C5A   C4A  N9A   105.15  3.000
 NAI  PN    O3   PA    129.27  3.000
 NAI  O5D   PN   O2N   108.97  3.000
 NAI  O5D   PN   O1N   104.63  3.000
 NAI  O2N   PN   O1N   123.22  3.000
 NAI  O5D   PN   O3     99.96  3.000
 NAI  O2N   PN   O3    109.73  3.000
 NAI  O1N   PN   O3    107.77  3.000
 NAI  C5D   O5D  PN    118.29  3.000
 NAI  H52N  C5D  H51N  107.15  3.000
 NAI  H52N  C5D  C4D   110.40  3.000
 NAI  H51N  C5D  C4D   107.73  3.000
 NAI  H52N  C5D  O5D   111.28  3.000
 NAI  H51N  C5D  O5D   111.09  3.000
 NAI  C4D   C5D  O5D   109.13  3.000
 NAI  H4D   C4D  C3D   110.77  3.000
 NAI  H4D   C4D  O4D   108.33  3.000
 NAI  C3D   C4D  O4D   105.95  3.000
 NAI  H4D   C4D  C5D   109.45  3.000
 NAI  C3D   C4D  C5D   111.09  3.000
 NAI  O4D   C4D  C5D   111.17  3.000
 NAI  C1D   O4D  C4D   110.86  3.000
 NAI  H3D   C3D  C2D   112.02  3.000
 NAI  H3D   C3D  O3D   111.47  3.000
 NAI  C2D   C3D  O3D   110.96  3.000
 NAI  H3D   C3D  C4D   111.72  3.000
 NAI  C2D   C3D  C4D   100.90  3.000
 NAI  O3D   C3D  C4D   109.31  3.000
 NAI  HO3N  O3D  C3D   107.68  3.000
 NAI  H2D   C2D  C1D   109.95  3.000
 NAI  H2D   C2D  O2D   111.61  3.000
 NAI  C1D   C2D  O2D   109.71  3.000
 NAI  H2D   C2D  C3D   109.10  3.000
 NAI  C1D   C2D  C3D   101.10  3.000
 NAI  O2D   C2D  C3D   114.84  3.000
 NAI  HO2N  O2D  C2D   108.85  3.000
 NAI  H1D   C1D  N1N   106.08  3.000
 NAI  H1D   C1D  C2D   109.10  3.000
 NAI  N1N   C1D  C2D   115.31  3.000
 NAI  H1D   C1D  O4D   111.04  3.000
 NAI  N1N   C1D  O4D   110.26  3.000
 NAI  C2D   C1D  O4D   105.12  3.000
 NAI  C6N   N1N  C2N   118.23  3.000
 NAI  C6N   N1N  C1D   120.92  3.000
 NAI  C2N   N1N  C1D   120.85  3.000
 NAI  H2N   C2N  C3N   120.31  3.000
 NAI  H2N   C2N  N1N   115.56  3.000
 NAI  C3N   C2N  N1N   124.13  3.000
 NAI  C4N   C3N  C7N   121.46  3.000
 NAI  C4N   C3N  C2N   121.55  3.000
 NAI  C7N   C3N  C2N   116.99  3.000
 NAI  N7N   C7N  O7N   121.20  3.000
 NAI  N7N   C7N  C3N   115.55  3.000
 NAI  O7N   C7N  C3N   123.25  3.000
 NAI  H72N  N7N  H71N  117.02  3.000
 NAI  H72N  N7N  C7N   123.17  3.000
 NAI  H71N  N7N  C7N   119.68  3.000
 NAI  H42N  C4N  H4N   104.93  3.000
 NAI  H42N  C4N  C5N   109.74  3.000
 NAI  H4N   C4N  C5N   109.60  3.000
 NAI  H42N  C4N  C3N   111.08  3.000
 NAI  H4N   C4N  C3N   111.15  3.000
 NAI  C5N   C4N  C3N   110.22  3.000
 NAI  H5N   C5N  C6N   117.73  3.000
 NAI  H5N   C5N  C4N   118.64  3.000
 NAI  C6N   C5N  C4N   123.63  3.000
 NAI  H6N   C6N  C5N   121.29  3.000
 NAI  H6N   C6N  N1N   116.49  3.000
 NAI  C5N   C6N  N1N   122.22  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
 NAI  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NAI  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NAI  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NAI  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NAI  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NAI  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NAI  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NAI  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NAI  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NAI  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NAI  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NAI  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NAI  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NAI  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NAI  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NAI  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NAI  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NAI  CONST_18  N7A   C8A  N9A  C1B   180.00   0.0  0
 NAI  CONST_19  C5A   C4A  N9A  C1B   180.00   0.0  0
 NAI  CONST_20  N3A   C4A  N9A  C1B     0.00   0.0  0
 NAI  CONST_21  N6A   C6A  C5A  N7A     0.00   0.0  0
 NAI  CONST_22  C4A   C5A  C6A  N6A   180.00   0.0  0
 NAI  CONST_23  C2A   N1A  C6A  N6A   180.00   0.0  0
 NAI  CONST_24  H8A   C8A  N9A  C1B     0.00   0.0  0
 NAI  CONST_25  H2A   C2A  N1A  C6A   180.00   0.0  0
 NAI  CONST_26  H61A  N6A  C6A  C5A     0.00   0.0  0
 NAI  CONST_27  H62A  N6A  C6A  C5A   180.00   0.0  0
 NAI  CONST_28  H71N  N7N  C7N  C3N   180.00   0.0  0
 NAI  CONST_29  H72N  N7N  C7N  C3N     0.00   0.0  0
 NAI  Var_01    C3N   C2N  N1N  C1D  -179.44  30.0  1
 NAI  Var_02    C5N   C6N  N1N  C1D   179.52  30.0  1
 NAI  Var_03    C4N   C3N  C2N  N1N     0.02  30.0  1
 NAI  Var_04    C4N   C5N  C6N  N1N    -0.18  30.0  1
 NAI  Var_05    C5N   C4N  C3N  C2N    -1.18  30.0  1
 NAI  Var_06    C6N   C5N  C4N  C3N     1.27  30.0  1
 NAI  Var_07    O7N   C7N  C3N  C2N    -0.73  30.0  2
 NAI  Var_08    C4B   C5B  O5B  PA   -104.64  30.0  3
 NAI  Var_09    C4D   C5D  O5D  PN   -167.62  30.0  3
 NAI  Var_10    O1N   PN   O3   PA    142.40  30.0  3
 NAI  Var_11    O3    PA   O5B  C5B    96.19  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
 NAI  chir_02  C4B  C5B  O4B  C3B  negativ
 NAI  chir_03  C3B  O3B  C4B  C2B  positiv
 NAI  chir_04  C2B  O2B  C3B  C1B  positiv
 NAI  chir_05  C1B  O4B  N9A  C2B  negativ
 NAI  chir_07  C4D  C5D  O4D  C3D  negativ
 NAI  chir_08  C3D  O3D  C4D  C2D  positiv
 NAI  chir_09  C2D  O2D  C3D  C1D  positiv
 NAI  chir_10  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
 NAI  plan-1  C3N   0.020
 NAI  plan-1  C7N   0.020
 NAI  plan-1  O7N   0.020
 NAI  plan-1  N7N   0.020
 NAI  plan-1  H71N  0.020
 NAI  plan-1  H72N  0.020
 NAI  plan-2  C6A   0.020
 NAI  plan-2  N6A   0.020
 NAI  plan-2  H61A  0.020
 NAI  plan-2  H62A  0.020
 NAI  plan-3  C1B   0.020
 NAI  plan-3  N9A   0.020
 NAI  plan-3  C8A   0.020
 NAI  plan-3  N7A   0.020
 NAI  plan-3  C5A   0.020
 NAI  plan-3  C6A   0.020
 NAI  plan-3  N6A   0.020
 NAI  plan-3  N1A   0.020
 NAI  plan-3  C2A   0.020
 NAI  plan-3  N3A   0.020
 NAI  plan-3  C4A   0.020
 NAI  plan-3  H8A   0.020
 NAI  plan-3  H2A   0.020
 NAI  plan-4  C1D   0.020
 NAI  plan-4  N1N   0.020
 NAI  plan-4  C2N   0.020
 NAI  plan-4  C6N   0.020

