# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 06:54:17 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: [(2R,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 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(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
 8NA  8NA  '[(2R,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate'  ligand  70  44  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8NA
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
 8NA  PA   P  P      0   1.348  -1.5750   2.3436   0.1914
 8NA  O1A  O  OP    -1  -0.767  -2.4994   1.9611   1.3086
 8NA  O2A  O  O      0  -0.793  -1.5104   3.7623  -0.2760
 8NA  O5B  O  O2     0  -0.617  -1.8391   1.3445  -1.0910
 8NA  C5B  C  CH2    0  -0.150  -2.9984   1.5834  -1.8555
 8NA  C4B  C  CH1    0  -0.045  -3.5069   0.2681  -2.4125
 8NA  O4B  O  O2     0  -0.493  -3.8086  -0.6522  -1.3570
 8NA  C3B  C  CH1    0  -0.032  -4.8037   0.4436  -3.1887
 8NA  O3B  O  OH1    0  -0.668  -4.9123  -0.5904  -4.1318
 8NA  C2B  C  CH1    0  -0.048  -5.8333   0.2763  -2.0684
 8NA  O2B  O  OH1    0  -0.651  -7.1073  -0.1115  -2.4849
 8NA  C1B  C  CH1    0   0.227  -5.1884  -0.8387  -1.2434
 8NA  N9A  N  NR5    0  -0.541  -5.5584  -0.8201   0.1520
 8NA  C8A  C  CR15   0   0.070  -5.0732   0.0021   1.1349
 8NA  N7A  N  N      0  -0.459  -5.6451  -0.1933   2.2886
 8NA  C5A  C  CR56   0  -0.011  -6.5565  -1.1904   2.0588
 8NA  C6A  C  CR6    0   0.451  -7.4802  -1.8530   2.8872
 8NA  N6A  N  NH2    0  -0.818  -7.6198  -1.5680   4.1840
 8NA  N1A  N  N      0  -0.475  -8.2352  -2.8138   2.3431
 8NA  C2A  C  CR16   0   0.040  -8.0812  -3.1048   1.0535
 8NA  N3A  N  N      0  -0.454  -7.2582  -2.5543   0.1789
 8NA  C4A  C  CR56   0   0.486  -6.5165  -1.5981   0.7344
 8NA  O3   O  O2     0  -0.732  -0.0793   1.7522   0.4959
 8NA  PN   P  P      0   1.342   1.1694   2.6741   1.0375
 8NA  O1N  O  OP    -1  -0.786   1.8642   3.3372  -0.1073
 8NA  O2N  O  O      0  -0.799   0.7554   3.4629   2.2395
 8NA  O5D  O  O2     0  -0.618   2.0424   1.3591   1.5159
 8NA  C5D  C  CH2    0  -0.146   3.2649   1.6060   2.1709
 8NA  C4D  C  CH1    0  -0.011   4.1899   0.4383   1.9455
 8NA  O4D  O  O2     0  -0.486   4.5777   0.3939   0.5676
 8NA  C3D  C  CH1    0  -0.037   5.5124   0.5515   2.6976
 8NA  O3D  O  OH1    0  -0.651   5.3733   0.0750   4.0024
 8NA  C2D  C  CH1    0  -0.029   6.4399  -0.3140   1.8326
 8NA  O2D  O  OH1    0  -0.657   6.2379  -1.6734   2.0806
 8NA  C1D  C  CH1    0   0.158   5.9036   0.0270   0.4377
 8NA  N1N  N  NR6    1  -0.441   6.0103  -1.1467  -0.4688
 8NA  C2N  C  CR16   0   0.116   7.1367  -1.2927  -1.1712
 8NA  C3N  C  CR6    0  -0.163   7.3392  -2.4007  -1.9656
 8NA  C7N  C  C      0   0.523   8.6300  -2.4605  -2.7329
 8NA  O7N  O  O      0  -0.460   9.2777  -1.4408  -2.9030
 8NA  N7N  N  NH2    0  -0.811   8.9841  -3.6621  -3.1905
 8NA  C4N  C  CR16   0  -0.108   6.3263  -3.3509  -2.0390
 8NA  C5N  C  CR16   0  -0.335   5.1636  -3.1696  -1.3091
 8NA  C6N  C  CR16   0   0.095   5.0290  -2.0567  -0.5137
 8NA  H2   H  HCH2   0   0.206  -3.7875   2.0694  -1.2673
 8NA  H3   H  HCH2   0   0.231  -2.7749   2.2513  -2.6949
 8NA  H4   H  HCH1   0   0.264  -2.7318  -0.1816  -3.0404
 8NA  H5   H  HCH1   0   0.252  -4.8682   1.4332  -3.6608
 8NA  H6   H  HOH1   0   0.449  -5.8401  -0.6663  -4.3837
 8NA  H7   H  HCH1   0   0.248  -5.8651   1.1974  -1.4727
 8NA  H8   H  HOH1   0   0.469  -7.6010   0.6732  -2.7435
 8NA  H9   H  HCH1   0   0.257  -5.4987  -1.8166  -1.6290
 8NA  H10  H  HCR5   0   0.324  -4.2699   0.7089   0.9617
 8NA  H11  H  HNH2   0   0.410  -7.1168  -0.8059   4.6028
 8NA  H12  H  HNH2   0   0.402  -8.3391  -2.0159   4.7248
 8NA  H13  H  HCR6   0   0.249  -8.7188  -3.8974   0.6759
 8NA  H15  H  HCH2   0   0.215   3.7545   2.5180   1.8085
 8NA  H16  H  HCH2   0   0.228   3.1148   1.7217   3.2502
 8NA  H17  H  HCH1   0   0.253   3.6847  -0.4964   2.2209
 8NA  H18  H  HCH1   0   0.263   5.8645   1.5905   2.6728
 8NA  H19  H  HOH1   0   0.473   6.0801   0.4374   4.5466
 8NA  H20  H  HCH1   0   0.270   7.4939  -0.0308   1.9260
 8NA  H21  H  HOH1   0   0.462   6.0776  -1.7820   3.0276
 8NA  H22  H  HCH1   0   0.314   6.4833   0.8220  -0.0374
 8NA  H23  H  HCR6   0   0.356   7.8713  -0.5046  -1.0860
 8NA  H24  H  HNH2   0   0.425   8.5028  -4.5102  -2.9465
 8NA  H25  H  HNH2   0   0.420   9.8479  -3.7631  -3.7000
 8NA  H26  H  HCR6   0   0.312   6.4155  -4.2237  -2.6719
 8NA  H27  H  HCR6   0   0.325   4.3574  -3.8855  -1.3534
 8NA  H28  H  HCR6   0   0.359   4.1402  -1.8687   0.0667

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
 8NA  C2A  N3A  aromatic  1.321  0.020  1.321
 8NA  C2A  N1A  aromatic  1.331  0.020  1.331
 8NA  O3B  C3B  single    1.404  0.020  1.404
 8NA  N3A  C4A  aromatic  1.332  0.020  1.332
 8NA  N1A  C6A  aromatic  1.338  0.020  1.338
 8NA  O2B  C2B  single    1.395  0.020  1.395
 8NA  C1B  C2B  single    1.530  0.020  1.530
 8NA  C1B  O4B  single    1.397  0.020  1.397
 8NA  C1B  N9A  single    1.444  0.020  1.444
 8NA  C3B  C4B  single    1.522  0.020  1.522
 8NA  C3B  C2B  single    1.531  0.020  1.531
 8NA  C4A  N9A  aromatic  1.365  0.020  1.365
 8NA  C4A  C5A  aromatic  1.386  0.020  1.386
 8NA  C4B  O4B  single    1.433  0.020  1.433
 8NA  C4B  C5B  single    1.516  0.020  1.516
 8NA  C6A  C5A  aromatic  1.407  0.020  1.407
 8NA  C6A  N6A  single    1.335  0.020  1.335
 8NA  N9A  C8A  aromatic  1.370  0.020  1.370
 8NA  O5B  C5B  single    1.409  0.020  1.409
 8NA  O5B  PA   single    1.647  0.020  1.647
 8NA  O2N  PN   deloc     1.496  0.020  1.496
 8NA  O2A  PA   deloc     1.495  0.020  1.495
 8NA  C5A  N7A  aromatic  1.370  0.020  1.370
 8NA  PA   O1A  deloc     1.500  0.020  1.500
 8NA  PA   O3   single    1.637  0.020  1.637
 8NA  C8A  N7A  aromatic  1.302  0.020  1.302
 8NA  PN   O1N  deloc     1.494  0.020  1.494
 8NA  PN   O3   single    1.644  0.020  1.644
 8NA  PN   O5D  single    1.649  0.020  1.649
 8NA  O5D  C5D  single    1.409  0.020  1.409
 8NA  C5D  C4D  single    1.507  0.020  1.507
 8NA  C4D  O4D  single    1.432  0.020  1.432
 8NA  C4D  C3D  single    1.526  0.020  1.526
 8NA  O4D  C1D  single    1.382  0.020  1.382
 8NA  C3D  O3D  single    1.396  0.020  1.396
 8NA  C3D  C2D  single    1.535  0.020  1.535
 8NA  C1D  C2D  single    1.533  0.020  1.533
 8NA  C1D  N1N  single    1.487  0.020  1.487
 8NA  C6N  N1N  aromatic  1.339  0.020  1.339
 8NA  C6N  C5N  aromatic  1.375  0.020  1.375
 8NA  C2D  O2D  single    1.396  0.020  1.396
 8NA  N1N  C2N  aromatic  1.335  0.020  1.335
 8NA  C5N  C4N  aromatic  1.385  0.020  1.385
 8NA  C2N  C3N  aromatic  1.378  0.020  1.378
 8NA  C4N  C3N  aromatic  1.391  0.020  1.391
 8NA  C3N  C7N  single    1.503  0.020  1.503
 8NA  C7N  O7N  double    1.220  0.020  1.220
 8NA  C7N  N7N  single    1.334  0.020  1.334
 8NA  C5B  H2   single    0.970  0.020  1.090
 8NA  C5B  H3   single    0.970  0.020  1.090
 8NA  C4B  H4   single    0.970  0.020  1.090
 8NA  C3B  H5   single    0.970  0.020  1.090
 8NA  O3B  H6   single    0.850  0.020  0.980
 8NA  C2B  H7   single    0.970  0.020  1.090
 8NA  O2B  H8   single    0.850  0.020  0.980
 8NA  C1B  H9   single    0.970  0.020  1.090
 8NA  C8A  H10  single    0.930  0.020  1.080
 8NA  N6A  H11  single    0.860  0.020  1.020
 8NA  N6A  H12  single    0.860  0.020  1.020
 8NA  C2A  H13  single    0.930  0.020  1.080
 8NA  C5D  H15  single    0.970  0.020  1.090
 8NA  C5D  H16  single    0.970  0.020  1.090
 8NA  C4D  H17  single    0.970  0.020  1.090
 8NA  C3D  H18  single    0.970  0.020  1.090
 8NA  O3D  H19  single    0.850  0.020  0.980
 8NA  C2D  H20  single    0.970  0.020  1.090
 8NA  O2D  H21  single    0.850  0.020  0.980
 8NA  C1D  H22  single    0.970  0.020  1.090
 8NA  C2N  H23  single    0.930  0.020  1.080
 8NA  N7N  H24  single    0.860  0.020  1.020
 8NA  N7N  H25  single    0.860  0.020  1.020
 8NA  C4N  H26  single    0.930  0.020  1.080
 8NA  C5N  H27  single    0.930  0.020  1.080
 8NA  C6N  H28  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
 8NA  O3   PA   O5B   94.14  3.000
 8NA  O3   PA   O2A  111.19  3.000
 8NA  O5B  PA   O2A  109.82  3.000
 8NA  O3   PA   O1A  109.42  3.000
 8NA  O2A  PA   O1A  120.10  3.000
 8NA  O5B  PA   O1A  109.05  3.000
 8NA  C5B  O5B  PA   116.85  3.000
 8NA  H3   C5B  H2   106.70  3.000
 8NA  H3   C5B  C4B  108.41  3.000
 8NA  H2   C5B  C4B  109.87  3.000
 8NA  H3   C5B  O5B  110.56  3.000
 8NA  H2   C5B  O5B  112.07  3.000
 8NA  C4B  C5B  O5B  109.16  3.000
 8NA  H4   C4B  C3B  111.00  3.000
 8NA  H4   C4B  O4B  107.94  3.000
 8NA  C3B  C4B  O4B  105.69  3.000
 8NA  H4   C4B  C5B  109.26  3.000
 8NA  O4B  C4B  C5B  110.93  3.000
 8NA  C3B  C4B  C5B  111.91  3.000
 8NA  C1B  O4B  C4B  110.72  3.000
 8NA  H5   C3B  C2B  111.94  3.000
 8NA  H5   C3B  O3B  111.74  3.000
 8NA  C2B  C3B  O3B  111.05  3.000
 8NA  H5   C3B  C4B  111.92  3.000
 8NA  C2B  C3B  C4B  100.79  3.000
 8NA  O3B  C3B  C4B  108.89  3.000
 8NA  H6   O3B  C3B  107.94  3.000
 8NA  H7   C2B  C1B  109.35  3.000
 8NA  H7   C2B  O2B  111.64  3.000
 8NA  C1B  C2B  O2B  110.08  3.000
 8NA  H7   C2B  C3B  108.97  3.000
 8NA  C1B  C2B  C3B  101.01  3.000
 8NA  O2B  C2B  C3B  115.21  3.000
 8NA  H8   O2B  C2B  108.78  3.000
 8NA  H9   C1B  N9A  106.20  3.000
 8NA  H9   C1B  C2B  109.95  3.000
 8NA  N9A  C1B  C2B  113.82  3.000
 8NA  H9   C1B  O4B  111.72  3.000
 8NA  N9A  C1B  O4B  109.27  3.000
 8NA  C2B  C1B  O4B  105.98  3.000
 8NA  C4A  N9A  C8A  106.53  3.000
 8NA  C8A  N9A  C1B  127.61  3.000
 8NA  C4A  N9A  C1B  125.81  3.000
 8NA  H10  C8A  N7A  124.39  3.000
 8NA  H10  C8A  N9A  122.62  3.000
 8NA  N7A  C8A  N9A  112.95  3.000
 8NA  C5A  N7A  C8A  104.63  3.000
 8NA  C4A  C5A  C6A  116.30  3.000
 8NA  C6A  C5A  N7A  132.90  3.000
 8NA  C4A  C5A  N7A  110.79  3.000
 8NA  N1A  C6A  N6A  119.30  3.000
 8NA  N6A  C6A  C5A  122.70  3.000
 8NA  N1A  C6A  C5A  118.00  3.000
 8NA  H12  N6A  H11  118.17  3.000
 8NA  H12  N6A  C6A  120.15  3.000
 8NA  H11  N6A  C6A  120.96  3.000
 8NA  C2A  N1A  C6A  119.07  3.000
 8NA  H13  C2A  N3A  116.10  3.000
 8NA  H13  C2A  N1A  115.40  3.000
 8NA  N3A  C2A  N1A  128.49  3.000
 8NA  C4A  N3A  C2A  111.72  3.000
 8NA  N3A  C4A  C5A  126.42  3.000
 8NA  C5A  C4A  N9A  105.09  3.000
 8NA  N3A  C4A  N9A  128.49  3.000
 8NA  PN   O3   PA   123.55  3.000
 8NA  O5D  PN   O2N  109.50  3.000
 8NA  O5D  PN   O1N  109.26  3.000
 8NA  O2N  PN   O1N  120.68  3.000
 8NA  O5D  PN   O3    92.89  3.000
 8NA  O1N  PN   O3   110.47  3.000
 8NA  O2N  PN   O3   110.50  3.000
 8NA  C5D  O5D  PN   117.03  3.000
 8NA  H16  C5D  H15  107.38  3.000
 8NA  H16  C5D  C4D  108.26  3.000
 8NA  H15  C5D  C4D  108.72  3.000
 8NA  H16  C5D  O5D  110.95  3.000
 8NA  H15  C5D  O5D  112.30  3.000
 8NA  C4D  C5D  O5D  109.11  3.000
 8NA  H17  C4D  C3D  109.79  3.000
 8NA  H17  C4D  O4D  109.86  3.000
 8NA  C3D  C4D  O4D  104.00  3.000
 8NA  H17  C4D  C5D  109.86  3.000
 8NA  C3D  C4D  C5D  113.64  3.000
 8NA  O4D  C4D  C5D  109.53  3.000
 8NA  C1D  O4D  C4D  111.01  3.000
 8NA  H18  C3D  C2D  109.10  3.000
 8NA  H18  C3D  O3D  112.10  3.000
 8NA  C2D  C3D  O3D  113.23  3.000
 8NA  H18  C3D  C4D  109.71  3.000
 8NA  C2D  C3D  C4D  101.78  3.000
 8NA  O3D  C3D  C4D  110.43  3.000
 8NA  H19  O3D  C3D  109.06  3.000
 8NA  H20  C2D  C1D  110.90  3.000
 8NA  H20  C2D  O2D  112.07  3.000
 8NA  C1D  C2D  O2D  109.12  3.000
 8NA  H20  C2D  C3D  112.80  3.000
 8NA  O2D  C2D  C3D  111.18  3.000
 8NA  C1D  C2D  C3D  100.13  3.000
 8NA  H21  O2D  C2D  107.90  3.000
 8NA  H22  C1D  N1N  105.73  3.000
 8NA  H22  C1D  C2D  111.84  3.000
 8NA  N1N  C1D  C2D  110.74  3.000
 8NA  H22  C1D  O4D  110.90  3.000
 8NA  N1N  C1D  O4D  109.62  3.000
 8NA  C2D  C1D  O4D  108.02  3.000
 8NA  C6N  N1N  C2N  121.75  3.000
 8NA  C2N  N1N  C1D  117.87  3.000
 8NA  C6N  N1N  C1D  120.28  3.000
 8NA  H23  C2N  C3N  122.13  3.000
 8NA  H23  C2N  N1N  116.88  3.000
 8NA  C3N  C2N  N1N  121.00  3.000
 8NA  C4N  C3N  C7N  124.85  3.000
 8NA  C7N  C3N  C2N  116.90  3.000
 8NA  C4N  C3N  C2N  118.21  3.000
 8NA  N7N  C7N  O7N  124.35  3.000
 8NA  N7N  C7N  C3N  116.05  3.000
 8NA  O7N  C7N  C3N  119.60  3.000
 8NA  H25  N7N  H24  116.64  3.000
 8NA  H25  N7N  C7N  119.43  3.000
 8NA  H24  N7N  C7N  123.35  3.000
 8NA  H26  C4N  C5N  118.90  3.000
 8NA  H26  C4N  C3N  121.47  3.000
 8NA  C5N  C4N  C3N  119.62  3.000
 8NA  H27  C5N  C6N  119.19  3.000
 8NA  H27  C5N  C4N  121.25  3.000
 8NA  C6N  C5N  C4N  119.56  3.000
 8NA  H28  C6N  C5N  122.24  3.000
 8NA  H28  C6N  N1N  117.88  3.000
 8NA  C5N  C6N  N1N  119.85  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
 8NA  CONST_01  C2A  N3A  C4A  N9A   180.00   0.0  0
 8NA  CONST_02  C6A  C5A  C4A  N9A   180.00   0.0  0
 8NA  CONST_03  N7A  C5A  C4A  N9A     0.00   0.0  0
 8NA  CONST_04  C5A  N7A  C8A  N9A     0.00   0.0  0
 8NA  CONST_05  N3A  C4A  N9A  C8A   180.00   0.0  0
 8NA  CONST_06  C5A  C4A  N9A  C8A     0.00   0.0  0
 8NA  CONST_07  C4A  C5A  N7A  C8A     0.00   0.0  0
 8NA  CONST_08  C6A  C5A  N7A  C8A   180.00   0.0  0
 8NA  CONST_09  N3A  C4A  C5A  N7A   180.00   0.0  0
 8NA  CONST_10  N1A  C6A  C5A  N7A   180.00   0.0  0
 8NA  CONST_11  C4A  N9A  C8A  N7A     0.00   0.0  0
 8NA  CONST_12  C2A  N3A  C4A  C5A     0.00   0.0  0
 8NA  CONST_13  C2A  N1A  C6A  C5A     0.00   0.0  0
 8NA  CONST_14  N3A  C2A  N1A  C6A     0.00   0.0  0
 8NA  CONST_15  N3A  C4A  C5A  C6A     0.00   0.0  0
 8NA  CONST_16  C4A  N3A  C2A  N1A     0.00   0.0  0
 8NA  CONST_17  C4A  C5A  C6A  N1A     0.00   0.0  0
 8NA  CONST_18  C4N  C5N  C6N  N1N     0.00   0.0  0
 8NA  CONST_19  C4N  C3N  C2N  N1N     0.00   0.0  0
 8NA  CONST_20  C5N  C6N  N1N  C2N     0.00   0.0  0
 8NA  CONST_21  C5N  C4N  C3N  C2N     0.00   0.0  0
 8NA  CONST_22  C6N  N1N  C2N  C3N     0.00   0.0  0
 8NA  CONST_23  C6N  C5N  C4N  C3N     0.00   0.0  0
 8NA  CONST_24  N3A  C4A  N9A  C1B     0.00   0.0  0
 8NA  CONST_25  C5A  C4A  N9A  C1B   180.00   0.0  0
 8NA  CONST_26  N7A  C8A  N9A  C1B   180.00   0.0  0
 8NA  CONST_27  C5N  C6N  N1N  C1D   180.00   0.0  0
 8NA  CONST_28  C3N  C2N  N1N  C1D   180.00   0.0  0
 8NA  CONST_29  N6A  C6A  C5A  N7A     0.00   0.0  0
 8NA  CONST_30  C2A  N1A  C6A  N6A   180.00   0.0  0
 8NA  CONST_31  C4A  C5A  C6A  N6A   180.00   0.0  0
 8NA  CONST_32  C7N  C3N  C2N  N1N   180.00   0.0  0
 8NA  CONST_33  C5N  C4N  C3N  C7N   180.00   0.0  0
 8NA  CONST_34  H10  C8A  N9A  C1B     0.00   0.0  0
 8NA  CONST_35  H13  C2A  N1A  C6A   180.00   0.0  0
 8NA  CONST_36  H28  C6N  N1N  C1D     0.00   0.0  0
 8NA  CONST_37  H23  C2N  N1N  C1D     0.00   0.0  0
 8NA  CONST_38  H27  C5N  C6N  N1N   180.00   0.0  0
 8NA  CONST_39  H26  C4N  C3N  C2N   180.00   0.0  0
 8NA  CONST_40  H11  N6A  C6A  C5A     0.00   0.0  0
 8NA  CONST_41  H12  N6A  C6A  C5A   180.00   0.0  0
 8NA  CONST_42  H24  N7N  C7N  C3N     0.00   0.0  0
 8NA  CONST_43  H25  N7N  C7N  C3N   180.00   0.0  0
 8NA  Var_01    O7N  C7N  C3N  C2N   -18.10  30.0  2
 8NA  Var_02    C4B  C5B  O5B  PA   -148.41  30.0  3
 8NA  Var_03    C4D  C5D  O5D  PN   -153.12  30.0  3
 8NA  Var_04    O2N  PN   O3   PA     51.37  30.0  2
 8NA  Var_05    O3   PA   O5B  C5B  -172.03  30.0  3

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
 8NA  chir_02  C4B  C3B  O4B  C5B  positiv
 8NA  chir_03  C3B  O3B  C4B  C2B  positiv
 8NA  chir_04  C2B  O2B  C3B  C1B  positiv
 8NA  chir_05  C1B  O4B  N9A  C2B  negativ
 8NA  chir_06  C4D  C5D  O4D  C3D  negativ
 8NA  chir_07  C3D  O3D  C4D  C2D  positiv
 8NA  chir_08  C2D  O2D  C3D  C1D  positiv
 8NA  chir_09  C1D  O4D  N1N  C2D  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
 8NA  plan-1  C6A  0.020
 8NA  plan-1  N6A  0.020
 8NA  plan-1  H11  0.020
 8NA  plan-1  H12  0.020
 8NA  plan-2  C1D  0.020
 8NA  plan-2  N1N  0.020
 8NA  plan-2  C2N  0.020
 8NA  plan-2  C3N  0.020
 8NA  plan-2  C7N  0.020
 8NA  plan-2  C4N  0.020
 8NA  plan-2  C5N  0.020
 8NA  plan-2  C6N  0.020
 8NA  plan-2  H23  0.020
 8NA  plan-2  H26  0.020
 8NA  plan-2  H27  0.020
 8NA  plan-2  H28  0.020
 8NA  plan-3  C1B  0.020
 8NA  plan-3  N9A  0.020
 8NA  plan-3  C8A  0.020
 8NA  plan-3  N7A  0.020
 8NA  plan-3  C5A  0.020
 8NA  plan-3  C6A  0.020
 8NA  plan-3  N6A  0.020
 8NA  plan-3  N1A  0.020
 8NA  plan-3  C2A  0.020
 8NA  plan-3  N3A  0.020
 8NA  plan-3  C4A  0.020
 8NA  plan-3  H10  0.020
 8NA  plan-3  H13  0.020
 8NA  plan-4  C3N  0.020
 8NA  plan-4  C7N  0.020
 8NA  plan-4  O7N  0.020
 8NA  plan-4  N7N  0.020
 8NA  plan-4  H24  0.020
 8NA  plan-4  H25  0.020

