# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:13:56 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 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)n4c(I)nc5c(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
 8ID  8ID  '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate'  ligand  70  45  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8ID
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
 8ID  O7N   O  O      0  -0.464   8.9735  -2.6363  -0.9541
 8ID  C7N   C  C      0   0.519   7.8615  -2.7191  -1.4506
 8ID  N7N   N  NH2    0  -0.813   7.5745  -3.4665  -2.5182
 8ID  C3N   C  CR6    0  -0.167   6.7171  -1.9518  -0.8534
 8ID  C4N   C  CR16   0  -0.118   5.3671  -2.2296  -1.0798
 8ID  C5N   C  CR16   0  -0.330   4.4015  -1.4698  -0.4567
 8ID  C6N   C  CR16   0   0.084   4.7788  -0.4436   0.3871
 8ID  C2N   C  CR16   0   0.105   7.0357  -0.9280   0.0049
 8ID  N1N   N  NR6    1  -0.487   6.0747  -0.1960   0.5905
 8ID  C1'   C  CH1    0   0.227   6.5158   0.8875   1.5367
 8ID  C2'   C  CH1    0  -0.082   7.4849   1.8665   0.8459
 8ID  O2'   O  OH1    0  -0.652   8.8027   1.5541   1.1882
 8ID  C3'   C  CH1    0   0.002   6.9931   3.2228   1.3765
 8ID  O3'   O  OH1    0  -0.662   7.5116   3.4886   2.6490
 8ID  O4'   O  O2     0  -0.475   5.4303   1.6060   1.9680
 8ID  C4'   C  CH1    0  -0.076   5.5026   2.9630   1.5053
 8ID  C5'   C  CH2    0  -0.160   4.7661   3.1664   0.1939
 8ID  O5'   O  O2     0  -0.617   3.4247   2.7739   0.3539
 8ID  PN    P  P      0   1.365   2.6056   2.3177  -1.0047
 8ID  O1N   O  OP    -1  -0.773   3.3152   1.1657  -1.6414
 8ID  O2N   O  O      0  -0.778   2.2436   3.5339  -1.7934
 8ID  OPP   O  O2     0  -0.727   1.2385   1.8211  -0.2475
 8ID  PA    P  P      0   1.409   0.9611   0.3339   0.3763
 8ID  O1A   O  OP    -1  -0.769   1.9655  -0.0160   1.4302
 8ID  O2A   O  O      0  -0.774   0.6843  -0.6552  -0.7259
 8ID  O5B   O  O2     0  -0.609  -0.4471   0.7878   1.0919
 8ID  C5B   C  CH2    0  -0.161  -1.0570  -0.1377   1.9628
 8ID  C4B   C  CH1    0  -0.022  -2.4660   0.3160   2.3081
 8ID  O4B   O  O2     0  -0.489  -3.2592   0.5919   1.1440
 8ID  C1B   C  CH1    0   0.233  -4.3640  -0.2625   1.1077
 8ID  C2B   C  CH1    0  -0.036  -3.9572  -1.4779   1.9328
 8ID  O2B   O  OH1    0  -0.651  -5.0872  -2.1954   2.3254
 8ID  C3B   C  CH1    0  -0.050  -3.2000  -0.7844   3.0716
 8ID  O3B   O  OH1    0  -0.668  -4.0909  -0.2025   3.9876
 8ID  N9A   N  NR5    0  -0.555  -4.7704  -0.5493  -0.2521
 8ID  C8A   C  CR5    0   0.121  -4.0480  -0.9321  -1.3640
 8ID  I8A   I  I      0   0.160  -1.9701  -0.9620  -1.3842
 8ID  N7A   N  N      0  -0.426  -4.7943  -1.1880  -2.3947
 8ID  C5A   C  CR56   0  -0.010  -6.0767  -0.9809  -1.9597
 8ID  C6A   C  CR6    0   0.462  -7.3282  -1.0940  -2.5920
 8ID  N6A   N  NH2    0  -0.817  -7.4617  -1.4685  -3.8649
 8ID  C4A   C  CR56   0   0.497  -6.0860  -0.5809  -0.6362
 8ID  N3A   N  N      0  -0.457  -7.1614  -0.2866   0.0890
 8ID  C2A   C  CR16   0   0.045  -8.2763  -0.4216  -0.6081
 8ID  N1A   N  N      0  -0.473  -8.4189  -0.8033  -1.8742
 8ID  H7N1  H  HNH2   0   0.417   8.3052  -4.0024  -2.9583
 8ID  H7N2  H  HNH2   0   0.424   6.6819  -3.4566  -2.9805
 8ID  H4N   H  HCR6   0   0.300   5.0621  -3.0444  -1.7227
 8ID  H5N   H  HCR6   0   0.306   3.3481  -1.6471  -0.6107
 8ID  H6N   H  HCR6   0   0.369   4.0434   0.1429   0.9169
 8ID  H2N   H  HCR6   0   0.345   8.0600  -0.6762   0.2415
 8ID  H1'   H  HCH1   0   0.314   6.9905   0.3614   2.3697
 8ID  H2'   H  HCH1   0   0.278   7.3382   1.8339  -0.2397
 8ID  HO2'  H  HOH1   0   0.476   9.3921   1.8949   0.5072
 8ID  H3'   H  HCH1   0   0.257   7.2112   4.0273   0.6625
 8ID  HO3'  H  HOH1   0   0.453   8.4614   3.3231   2.6289
 8ID  H4'   H  HCH1   0   0.282   5.0466   3.5826   2.2804
 8ID  H5'1  H  HCH2   0   0.240   4.8410   4.2284  -0.0679
 8ID  H5'2  H  HCH2   0   0.211   5.2523   2.6071  -0.6148
 8ID  H5A1  H  HCH2   0   0.211  -1.0797  -1.1444   1.5304
 8ID  H5A2  H  HCH2   0   0.238  -0.5030  -0.2098   2.9060
 8ID  H4B   H  HCH1   0   0.259  -2.4115   1.2319   2.9046
 8ID  H1B   H  HCH1   0   0.257  -5.2458   0.2024   1.5647
 8ID  H2B   H  HCH1   0   0.246  -3.2568  -2.0992   1.3597
 8ID  HO2A  H  HOH1   0   0.469  -4.8153  -3.0771   2.5994
 8ID  H3B   H  HCH1   0   0.253  -2.4998  -1.4667   3.5714
 8ID  HO3A  H  HOH1   0   0.449  -4.7602  -0.8619   4.2058
 8ID  H6A1  H  HNH2   0   0.412  -6.6636  -1.7340  -4.4146
 8ID  H6A2  H  HNH2   0   0.404  -8.3763  -1.5859  -4.2652
 8ID  H2A   H  HCR6   0   0.252  -9.1979  -0.1948  -0.0830

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
 8ID  O7N  C7N   double    1.221  0.020  1.221
 8ID  C7N  N7N   single    1.334  0.020  1.334
 8ID  C7N  C3N   single    1.502  0.020  1.502
 8ID  N7N  H7N1  single    0.860  0.020  1.020
 8ID  N7N  H7N2  single    0.860  0.020  1.020
 8ID  C3N  C4N   aromatic  1.397  0.020  1.397
 8ID  C3N  C2N   aromatic  1.373  0.020  1.373
 8ID  C4N  C5N   aromatic  1.378  0.020  1.378
 8ID  C4N  H4N   single    0.930  0.020  1.080
 8ID  C5N  C6N   aromatic  1.381  0.020  1.381
 8ID  C5N  H5N   single    0.930  0.020  1.080
 8ID  C6N  N1N   aromatic  1.335  0.020  1.335
 8ID  C6N  H6N   single    0.930  0.020  1.080
 8ID  C2N  N1N   aromatic  1.342  0.020  1.342
 8ID  C2N  H2N   single    0.930  0.020  1.080
 8ID  N1N  C1'   single    1.505  0.020  1.505
 8ID  C1'  C2'   single    1.541  0.020  1.541
 8ID  C1'  O4'   single    1.371  0.020  1.371
 8ID  C1'  H1'   single    0.970  0.020  1.090
 8ID  C2'  O2'   single    1.397  0.020  1.397
 8ID  C2'  C3'   single    1.537  0.020  1.537
 8ID  C2'  H2'   single    0.970  0.020  1.090
 8ID  O2'  HO2'  single    0.850  0.020  0.980
 8ID  C3'  O3'   single    1.399  0.020  1.399
 8ID  C3'  C4'   single    1.518  0.020  1.518
 8ID  C3'  H3'   single    0.970  0.020  1.090
 8ID  O3'  HO3'  single    0.850  0.020  0.980
 8ID  O4'  C4'   single    1.436  0.020  1.436
 8ID  C4'  C5'   single    1.518  0.020  1.518
 8ID  C4'  H4'   single    0.970  0.020  1.090
 8ID  C5'  O5'   single    1.407  0.020  1.407
 8ID  C5'  H5'1  single    0.970  0.020  1.090
 8ID  C5'  H5'2  single    0.970  0.020  1.090
 8ID  O5'  PN    single    1.651  0.020  1.651
 8ID  PN   O1N   deloc     1.495  0.020  1.495
 8ID  PN   O2N   deloc     1.494  0.020  1.494
 8ID  PN   OPP   single    1.640  0.020  1.640
 8ID  OPP  PA    single    1.636  0.020  1.636
 8ID  PA   O1A   deloc     1.497  0.020  1.497
 8ID  PA   O2A   deloc     1.507  0.020  1.507
 8ID  PA   O5B   single    1.643  0.020  1.643
 8ID  O5B  C5B   single    1.410  0.020  1.410
 8ID  C5B  C4B   single    1.520  0.020  1.520
 8ID  C5B  H5A1  single    0.970  0.020  1.090
 8ID  C5B  H5A2  single    0.970  0.020  1.090
 8ID  C4B  O4B   single    1.435  0.020  1.435
 8ID  C4B  C3B   single    1.527  0.020  1.527
 8ID  C4B  H4B   single    0.970  0.020  1.090
 8ID  O4B  C1B   single    1.397  0.020  1.397
 8ID  C1B  C2B   single    1.524  0.020  1.524
 8ID  C1B  N9A   single    1.448  0.020  1.448
 8ID  C1B  H1B   single    0.970  0.020  1.090
 8ID  C2B  O2B   single    1.395  0.020  1.395
 8ID  C2B  C3B   single    1.533  0.020  1.533
 8ID  C2B  H2B   single    0.970  0.020  1.090
 8ID  O2B  HO2A  single    0.850  0.020  0.980
 8ID  C3B  O3B   single    1.404  0.020  1.404
 8ID  C3B  H3B   single    0.970  0.020  1.090
 8ID  O3B  HO3A  single    0.850  0.020  0.980
 8ID  N9A  C8A   aromatic  1.380  0.020  1.380
 8ID  N9A  C4A   aromatic  1.371  0.020  1.371
 8ID  C8A  I8A   single    2.078  0.020  2.078
 8ID  C8A  N7A   aromatic  1.298  0.020  1.298
 8ID  N7A  C5A   aromatic  1.370  0.020  1.370
 8ID  C5A  C6A   aromatic  1.407  0.020  1.407
 8ID  C5A  C4A   aromatic  1.383  0.020  1.383
 8ID  C6A  N6A   single    1.334  0.020  1.334
 8ID  C6A  N1A   aromatic  1.338  0.020  1.338
 8ID  N6A  H6A1  single    0.860  0.020  1.020
 8ID  N6A  H6A2  single    0.860  0.020  1.020
 8ID  C4A  N3A   aromatic  1.330  0.020  1.330
 8ID  N3A  C2A   aromatic  1.322  0.020  1.322
 8ID  C2A  N1A   aromatic  1.330  0.020  1.330
 8ID  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
 8ID  C3N   C7N  N7N   116.13  3.000
 8ID  C3N   C7N  O7N   119.85  3.000
 8ID  N7N   C7N  O7N   124.02  3.000
 8ID  H7N2  N7N  H7N1  116.63  3.000
 8ID  H7N2  N7N  C7N   123.60  3.000
 8ID  H7N1  N7N  C7N   119.44  3.000
 8ID  C2N   C3N  C4N   118.28  3.000
 8ID  C2N   C3N  C7N   116.92  3.000
 8ID  C4N   C3N  C7N   124.78  3.000
 8ID  H4N   C4N  C5N   119.11  3.000
 8ID  H4N   C4N  C3N   121.25  3.000
 8ID  C5N   C4N  C3N   119.63  3.000
 8ID  H5N   C5N  C6N   118.42  3.000
 8ID  H5N   C5N  C4N   121.94  3.000
 8ID  C6N   C5N  C4N   119.64  3.000
 8ID  H6N   C6N  N1N   119.06  3.000
 8ID  H6N   C6N  C5N   121.16  3.000
 8ID  N1N   C6N  C5N   119.75  3.000
 8ID  H2N   C2N  N1N   117.12  3.000
 8ID  H2N   C2N  C3N   122.02  3.000
 8ID  N1N   C2N  C3N   120.86  3.000
 8ID  C1'   N1N  C2N   117.20  3.000
 8ID  C1'   N1N  C6N   120.93  3.000
 8ID  C2N   N1N  C6N   121.82  3.000
 8ID  H1'   C1'  O4'   110.86  3.000
 8ID  H1'   C1'  C2'   111.97  3.000
 8ID  O4'   C1'  C2'   107.82  3.000
 8ID  H1'   C1'  N1N   105.06  3.000
 8ID  O4'   C1'  N1N   110.06  3.000
 8ID  C2'   C1'  N1N   111.09  3.000
 8ID  H2'   C2'  C3'   108.98  3.000
 8ID  H2'   C2'  O2'   111.25  3.000
 8ID  C3'   C2'  O2'   114.49  3.000
 8ID  H2'   C2'  C1'   109.93  3.000
 8ID  C3'   C2'  C1'   101.80  3.000
 8ID  O2'   C2'  C1'   109.96  3.000
 8ID  HO2'  O2'  C2'   108.96  3.000
 8ID  H3'   C3'  C4'   112.06  3.000
 8ID  H3'   C3'  O3'   112.25  3.000
 8ID  C4'   C3'  O3'   108.60  3.000
 8ID  H3'   C3'  C2'   111.01  3.000
 8ID  C4'   C3'  C2'   101.09  3.000
 8ID  O3'   C3'  C2'   111.28  3.000
 8ID  HO3'  O3'  C3'   108.26  3.000
 8ID  C4'   O4'  C1'   110.73  3.000
 8ID  H4'   C4'  C5'   109.55  3.000
 8ID  H4'   C4'  O4'   106.65  3.000
 8ID  C5'   C4'  O4'   112.38  3.000
 8ID  H4'   C4'  C3'   111.90  3.000
 8ID  C5'   C4'  C3'   112.34  3.000
 8ID  O4'   C4'  C3'   103.80  3.000
 8ID  H5'2  C5'  H5'1  106.71  3.000
 8ID  H5'2  C5'  O5'   111.36  3.000
 8ID  H5'1  C5'  O5'   111.26  3.000
 8ID  H5'2  C5'  C4'   110.70  3.000
 8ID  H5'1  C5'  C4'   107.64  3.000
 8ID  O5'   C5'  C4'   109.09  3.000
 8ID  PN    O5'  C5'   117.17  3.000
 8ID  OPP   PN   O2N   106.75  3.000
 8ID  OPP   PN   O1N   111.03  3.000
 8ID  O2N   PN   O1N   121.16  3.000
 8ID  OPP   PN   O5'    96.74  3.000
 8ID  O2N   PN   O5'   109.25  3.000
 8ID  O1N   PN   O5'   109.14  3.000
 8ID  PA    OPP  PN    126.34  3.000
 8ID  O5B   PA   O2A   110.03  3.000
 8ID  O5B   PA   O1A   109.44  3.000
 8ID  O2A   PA   O1A   118.99  3.000
 8ID  O5B   PA   OPP    93.46  3.000
 8ID  O2A   PA   OPP   110.42  3.000
 8ID  O1A   PA   OPP   111.53  3.000
 8ID  C5B   O5B  PA    117.29  3.000
 8ID  H5A2  C5B  H5A1  106.83  3.000
 8ID  H5A2  C5B  C4B   107.02  3.000
 8ID  H5A1  C5B  C4B   110.16  3.000
 8ID  H5A2  C5B  O5B   110.86  3.000
 8ID  H5A1  C5B  O5B   111.61  3.000
 8ID  C4B   C5B  O5B   110.21  3.000
 8ID  H4B   C4B  C3B   110.76  3.000
 8ID  H4B   C4B  O4B   107.98  3.000
 8ID  C3B   C4B  O4B   106.16  3.000
 8ID  H4B   C4B  C5B   109.11  3.000
 8ID  C3B   C4B  C5B   110.12  3.000
 8ID  O4B   C4B  C5B   112.67  3.000
 8ID  C1B   O4B  C4B   109.91  3.000
 8ID  H1B   C1B  N9A   104.46  3.000
 8ID  H1B   C1B  C2B   109.09  3.000
 8ID  N9A   C1B  C2B   115.17  3.000
 8ID  H1B   C1B  O4B   111.45  3.000
 8ID  N9A   C1B  O4B   111.56  3.000
 8ID  C2B   C1B  O4B   105.22  3.000
 8ID  H2B   C2B  C3B   109.19  3.000
 8ID  H2B   C2B  O2B   111.88  3.000
 8ID  C3B   C2B  O2B   115.07  3.000
 8ID  H2B   C2B  C1B   109.81  3.000
 8ID  C3B   C2B  C1B    99.97  3.000
 8ID  O2B   C2B  C1B   110.26  3.000
 8ID  HO2A  O2B  C2B   108.81  3.000
 8ID  H3B   C3B  O3B   111.42  3.000
 8ID  H3B   C3B  C2B   111.83  3.000
 8ID  O3B   C3B  C2B   111.02  3.000
 8ID  H3B   C3B  C4B   111.64  3.000
 8ID  O3B   C3B  C4B   109.42  3.000
 8ID  C2B   C3B  C4B   101.07  3.000
 8ID  HO3A  O3B  C3B   107.73  3.000
 8ID  C4A   N9A  C8A   105.68  3.000
 8ID  C4A   N9A  C1B   122.48  3.000
 8ID  C8A   N9A  C1B   131.65  3.000
 8ID  N7A   C8A  I8A   124.35  3.000
 8ID  N7A   C8A  N9A   113.17  3.000
 8ID  I8A   C8A  N9A   122.36  3.000
 8ID  C5A   N7A  C8A   104.85  3.000
 8ID  C4A   C5A  C6A   116.59  3.000
 8ID  C4A   C5A  N7A   110.73  3.000
 8ID  C6A   C5A  N7A   132.68  3.000
 8ID  N1A   C6A  N6A   119.45  3.000
 8ID  N1A   C6A  C5A   117.82  3.000
 8ID  N6A   C6A  C5A   122.73  3.000
 8ID  H6A2  N6A  H6A1  118.30  3.000
 8ID  H6A2  N6A  C6A   120.26  3.000
 8ID  H6A1  N6A  C6A   121.12  3.000
 8ID  N3A   C4A  C5A   126.26  3.000
 8ID  N3A   C4A  N9A   128.17  3.000
 8ID  C5A   C4A  N9A   105.57  3.000
 8ID  C2A   N3A  C4A   111.82  3.000
 8ID  H2A   C2A  N1A   115.45  3.000
 8ID  H2A   C2A  N3A   116.10  3.000
 8ID  N1A   C2A  N3A   128.45  3.000
 8ID  C2A   N1A  C6A   119.06  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
 8ID  CONST_01  C6N   C5N  C4N  C3N     0.00   0.0  0
 8ID  CONST_02  C6N   N1N  C2N  C3N     0.00   0.0  0
 8ID  CONST_03  N1N   C2N  C3N  C4N     0.00   0.0  0
 8ID  CONST_04  N1N   C6N  C5N  C4N     0.00   0.0  0
 8ID  CONST_05  C2N   C3N  C4N  C5N     0.00   0.0  0
 8ID  CONST_06  C2N   N1N  C6N  C5N     0.00   0.0  0
 8ID  CONST_07  C5A   N7A  C8A  N9A     0.00   0.0  0
 8ID  CONST_08  N7A   C5A  C4A  N9A     0.00   0.0  0
 8ID  CONST_09  C6A   C5A  C4A  N9A   180.00   0.0  0
 8ID  CONST_10  C2A   N3A  C4A  N9A   180.00   0.0  0
 8ID  CONST_11  C5A   C4A  N9A  C8A     0.00   0.0  0
 8ID  CONST_12  N3A   C4A  N9A  C8A   180.00   0.0  0
 8ID  CONST_13  C6A   C5A  N7A  C8A   180.00   0.0  0
 8ID  CONST_14  C4A   C5A  N7A  C8A     0.00   0.0  0
 8ID  CONST_15  C4A   N9A  C8A  N7A     0.00   0.0  0
 8ID  CONST_16  N1A   C6A  C5A  N7A   180.00   0.0  0
 8ID  CONST_17  N3A   C4A  C5A  N7A   180.00   0.0  0
 8ID  CONST_18  C2A   N1A  C6A  C5A     0.00   0.0  0
 8ID  CONST_19  C2A   N3A  C4A  C5A     0.00   0.0  0
 8ID  CONST_20  N3A   C4A  C5A  C6A     0.00   0.0  0
 8ID  CONST_21  N3A   C2A  N1A  C6A     0.00   0.0  0
 8ID  CONST_22  N1A   C6A  C5A  C4A     0.00   0.0  0
 8ID  CONST_23  N1A   C2A  N3A  C4A     0.00   0.0  0
 8ID  CONST_24  C1'   N1N  C2N  C3N   180.00   0.0  0
 8ID  CONST_25  C1'   N1N  C6N  C5N   180.00   0.0  0
 8ID  CONST_26  N7A   C8A  N9A  C1B   180.00   0.0  0
 8ID  CONST_27  C5A   C4A  N9A  C1B   180.00   0.0  0
 8ID  CONST_28  N3A   C4A  N9A  C1B     0.00   0.0  0
 8ID  CONST_29  C5N   C4N  C3N  C7N   180.00   0.0  0
 8ID  CONST_30  N1N   C2N  C3N  C7N   180.00   0.0  0
 8ID  CONST_31  I8A   C8A  N9A  C1B     0.00   0.0  0
 8ID  CONST_32  C4A   N9A  C8A  I8A   180.00   0.0  0
 8ID  CONST_33  C5A   N7A  C8A  I8A   180.00   0.0  0
 8ID  CONST_34  N6A   C6A  C5A  N7A     0.00   0.0  0
 8ID  CONST_35  C4A   C5A  C6A  N6A   180.00   0.0  0
 8ID  CONST_36  C2A   N1A  C6A  N6A   180.00   0.0  0
 8ID  CONST_37  H5N   C5N  C4N  C3N   180.00   0.0  0
 8ID  CONST_38  H2N   C2N  C3N  C4N   180.00   0.0  0
 8ID  CONST_39  H6N   C6N  C5N  C4N   180.00   0.0  0
 8ID  CONST_40  H4N   C4N  C5N  C6N   180.00   0.0  0
 8ID  CONST_41  H2A   C2A  N1A  C6A   180.00   0.0  0
 8ID  CONST_42  H6A1  N6A  C6A  C5A     0.00   0.0  0
 8ID  CONST_43  H6A2  N6A  C6A  C5A   180.00   0.0  0
 8ID  CONST_44  H7N1  N7N  C7N  C3N   180.00   0.0  0
 8ID  CONST_45  H7N2  N7N  C7N  C3N     0.00   0.0  0
 8ID  Var_01    C4N   C3N  C7N  O7N  -161.62  30.0  2
 8ID  Var_02    C4B   C5B  O5B  PA   -168.49  30.0  3
 8ID  Var_03    O1N   PN   O5'  C5'    58.78  30.0  3
 8ID  Var_04    O1A   PA   OPP  PN     59.45  30.0  3
 8ID  Var_05    H5'1  C5'  O5'  PN     85.81  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
 8ID  chir_01  C1'  N1N  C2'  O4'  negativ
 8ID  chir_02  C2'  O2'  C3'  C1'  positiv
 8ID  chir_03  C3'  O3'  C4'  C2'  positiv
 8ID  chir_04  C4'  O4'  C3'  C5'  negativ
 8ID  chir_07  C4B  C5B  O4B  C3B  negativ
 8ID  chir_08  C1B  O4B  N9A  C2B  negativ
 8ID  chir_09  C2B  O2B  C1B  C3B  negativ
 8ID  chir_10  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
 8ID  plan-1  C6A   0.020
 8ID  plan-1  N6A   0.020
 8ID  plan-1  H6A1  0.020
 8ID  plan-1  H6A2  0.020
 8ID  plan-2  C7N   0.020
 8ID  plan-2  C3N   0.020
 8ID  plan-2  C4N   0.020
 8ID  plan-2  C5N   0.020
 8ID  plan-2  C6N   0.020
 8ID  plan-2  C2N   0.020
 8ID  plan-2  N1N   0.020
 8ID  plan-2  C1'   0.020
 8ID  plan-2  H4N   0.020
 8ID  plan-2  H5N   0.020
 8ID  plan-2  H6N   0.020
 8ID  plan-2  H2N   0.020
 8ID  plan-3  C1B   0.020
 8ID  plan-3  N9A   0.020
 8ID  plan-3  C8A   0.020
 8ID  plan-3  I8A   0.020
 8ID  plan-3  N7A   0.020
 8ID  plan-3  C5A   0.020
 8ID  plan-3  C6A   0.020
 8ID  plan-3  N6A   0.020
 8ID  plan-3  C4A   0.020
 8ID  plan-3  N3A   0.020
 8ID  plan-3  C2A   0.020
 8ID  plan-3  N1A   0.020
 8ID  plan-3  H2A   0.020
 8ID  plan-4  O7N   0.020
 8ID  plan-4  C7N   0.020
 8ID  plan-4  N7N   0.020
 8ID  plan-4  C3N   0.020
 8ID  plan-4  H7N1  0.020
 8ID  plan-4  H7N2  0.020

