# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 23:52:53 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 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)[nH+]cnc45)[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
 NAJ  NAJ  '[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate'  ligand  71  44  .  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_NAJ
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
 NAJ  PA    P  P      0   1.400   0.0861   1.0750  -1.4922
 NAJ  O1A   O  O      0  -0.767   1.2428   1.3897  -2.3925
 NAJ  O2A   O  OP    -1  -0.783  -1.0493   2.0468  -1.3686
 NAJ  O5B   O  O2     0  -0.616  -0.4924  -0.4167  -1.8630
 NAJ  C5B   C  CH2    0  -0.151  -1.5352  -0.5480  -2.7991
 NAJ  C4B   C  CH1    0  -0.050  -2.4048  -1.7299  -2.4111
 NAJ  O4B   O  O2     0  -0.471  -2.8841  -1.5951  -1.0700
 NAJ  C3B   C  CH1    0  -0.029  -3.6493  -1.8258  -3.2814
 NAJ  O3B   O  OH1    0  -0.667  -4.0993  -3.1552  -3.2867
 NAJ  C2B   C  CH1    0  -0.052  -4.6119  -0.9261  -2.5005
 NAJ  O2B   O  OH1    0  -0.651  -5.9678  -1.1744  -2.7144
 NAJ  C1B   C  CH1    0   0.217  -4.2381  -1.2847  -1.0601
 NAJ  N9A   N  NR5    0  -0.539  -4.4867  -0.2012  -0.1272
 NAJ  C8A   C  CR15   0   0.139  -3.7755   0.9633   0.0134
 NAJ  N7A   N  N      0  -0.454  -4.3037   1.7740   0.8855
 NAJ  C5A   C  CR56   0   0.025  -5.4006   1.1120   1.3458
 NAJ  C6A   C  CR6    0   0.637  -6.3603   1.4701   2.3017
 NAJ  N6A   N  NH2    0  -0.798  -6.3753   2.6008   2.9690
 NAJ  N1A   N  NR16   1  -0.660  -7.3149   0.5255   2.4979
 NAJ  C2A   C  CR16   0   0.172  -7.3526  -0.6637   1.8399
 NAJ  N3A   N  N      0  -0.421  -6.4931  -1.0327   0.9508
 NAJ  C4A   C  CR56   0   0.520  -5.5321  -0.1218   0.7291
 NAJ  O3    O  O2     0  -0.749   0.7150   0.7133  -0.0306
 NAJ  PN    P  P      0   1.366  -0.0603   0.8131   1.4335
 NAJ  O1N   O  O      0  -0.793   0.0056   2.2268   1.9115
 NAJ  O2N   O  OP    -1  -0.750  -1.3171   0.0146   1.4101
 NAJ  O5D   O  O2     0  -0.619   1.0236  -0.0972   2.2784
 NAJ  C5D   C  CH2    0  -0.152   2.2050   0.4808   2.7758
 NAJ  C4D   C  CH1    0  -0.057   3.1269  -0.6451   3.1979
 NAJ  O4D   O  O2     0  -0.482   3.4072  -1.5208   2.0851
 NAJ  C3D   C  CH1    0  -0.032   4.4871  -0.1617   3.6760
 NAJ  O3D   O  OH1    0  -0.662   5.0176  -1.1185   4.5515
 NAJ  C2D   C  CH1    0  -0.034   5.2686  -0.1291   2.3587
 NAJ  O2D   O  OH1    0  -0.648   6.6516  -0.2311   2.4730
 NAJ  C1D   C  CH1    0   0.196   4.7090  -1.3764   1.6678
 NAJ  N1N   N  NR6    1  -0.455   4.7587  -1.2210   0.1872
 NAJ  C2N   C  CR16   0   0.107   5.8826  -1.5930  -0.4325
 NAJ  C3N   C  CR6    0  -0.157   6.0321  -1.4159  -1.7918
 NAJ  C7N   C  C      0   0.517   7.3348  -1.8538  -2.3981
 NAJ  O7N   O  O      0  -0.459   8.3244  -1.9595  -1.6931
 NAJ  N7N   N  NH2    0  -0.808   7.3130  -2.0953  -3.7103
 NAJ  C4N   C  CR16   0  -0.105   4.9975  -0.8129  -2.4972
 NAJ  C5N   C  CR16   0  -0.362   3.8458  -0.4257  -1.8310
 NAJ  C6N   C  CR16   0   0.052   3.7437  -0.6511  -0.4787
 NAJ  H51A  H  HCH2   0   0.208  -2.1376   0.3647  -2.8527
 NAJ  H52A  H  HCH2   0   0.228  -1.1375  -0.7316  -3.8041
 NAJ  H4B   H  HCH1   0   0.263  -1.8135  -2.6486  -2.4643
 NAJ  H3B   H  HCH1   0   0.253  -3.4710  -1.4510  -4.2981
 NAJ  HO3A  H  HOH1   0   0.450  -5.0292  -3.1528  -3.5414
 NAJ  H2B   H  HCH1   0   0.253  -4.3586   0.1242  -2.6928
 NAJ  HO2A  H  HOH1   0   0.470  -6.2569  -0.6803  -3.4880
 NAJ  H1B   H  HCH1   0   0.264  -4.8453  -2.1277  -0.7114
 NAJ  H8A   H  HCR5   0   0.332  -2.8648   1.1631  -0.5361
 NAJ  H61A  H  HNH2   0   0.443  -5.6605   3.2903   2.7994
 NAJ  H62A  H  HNH2   0   0.441  -7.0832   2.8207   3.6515
 NAJ  H1A   H  HNR6   0   0.463  -8.0514   0.7025   3.1703
 NAJ  H2A   H  HCR6   0   0.325  -8.1742  -1.3095   2.1143
 NAJ  H51N  H  HCH2   0   0.207   2.6969   1.1235   2.0340
 NAJ  H52N  H  HCH2   0   0.242   2.0064   1.1065   3.6528
 NAJ  H4D   H  HCH1   0   0.278   2.6321  -1.2462   3.9649
 NAJ  H3D   H  HCH1   0   0.265   4.4288   0.8337   4.1349
 NAJ  HO3N  H  HOH1   0   0.454   5.9616  -0.9489   4.6503
 NAJ  H2D   H  HCH1   0   0.268   4.9711   0.7630   1.7935
 NAJ  HO2N  H  HOH1   0   0.476   7.0296   0.6520   2.5319
 NAJ  H1D   H  HCH1   0   0.296   5.3104  -2.2642   1.8877
 NAJ  H2N   H  HCR6   0   0.352   6.6521  -2.0488   0.1736
 NAJ  H71N  H  HNH2   0   0.424   6.4624  -2.1481  -4.2446
 NAJ  H72N  H  HNH2   0   0.419   8.1545  -2.4039  -4.1711
 NAJ  H4N   H  HCR6   0   0.309   5.0800  -0.6238  -3.5591
 NAJ  H5N   H  HCR6   0   0.338   3.0229   0.0653  -2.3351
 NAJ  H6N   H  HCR6   0   0.362   2.8561  -0.3887   0.0769

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
 NAJ  PA   O1A   deloc     1.499  0.020  1.499
 NAJ  PA   O2A   deloc     1.500  0.020  1.500
 NAJ  PA   O5B   single    1.642  0.020  1.642
 NAJ  PA   O3    single    1.632  0.020  1.632
 NAJ  O5B  C5B   single    1.408  0.020  1.408
 NAJ  C5B  C4B   single    1.518  0.020  1.518
 NAJ  C5B  H51A  single    0.970  0.020  1.090
 NAJ  C5B  H52A  single    0.970  0.020  1.090
 NAJ  C4B  O4B   single    1.431  0.020  1.431
 NAJ  C4B  C3B   single    1.522  0.020  1.522
 NAJ  C4B  H4B   single    0.970  0.020  1.090
 NAJ  O4B  C1B   single    1.389  0.020  1.389
 NAJ  C3B  O3B   single    1.403  0.020  1.403
 NAJ  C3B  C2B   single    1.532  0.020  1.532
 NAJ  C3B  H3B   single    0.970  0.020  1.090
 NAJ  O3B  HO3A  single    0.850  0.020  0.980
 NAJ  C2B  O2B   single    1.395  0.020  1.395
 NAJ  C2B  C1B   single    1.531  0.020  1.531
 NAJ  C2B  H2B   single    0.970  0.020  1.090
 NAJ  O2B  HO2A  single    0.850  0.020  0.980
 NAJ  C1B  N9A   single    1.451  0.020  1.451
 NAJ  C1B  H1B   single    0.970  0.020  1.090
 NAJ  N9A  C8A   aromatic  1.372  0.020  1.372
 NAJ  N9A  C4A   aromatic  1.354  0.020  1.354
 NAJ  C8A  N7A   aromatic  1.303  0.020  1.303
 NAJ  C8A  H8A   single    0.930  0.020  1.080
 NAJ  N7A  C5A   aromatic  1.361  0.020  1.361
 NAJ  C5A  C6A   aromatic  1.401  0.020  1.401
 NAJ  C5A  C4A   aromatic  1.386  0.020  1.386
 NAJ  C6A  N6A   single    1.313  0.020  1.313
 NAJ  C6A  N1A   aromatic  1.357  0.020  1.357
 NAJ  N6A  H61A  single    0.860  0.020  1.020
 NAJ  N6A  H62A  single    0.860  0.020  1.020
 NAJ  N1A  C2A   aromatic  1.360  0.020  1.360
 NAJ  N1A  H1A   single    0.860  0.020  1.020
 NAJ  C2A  N3A   aromatic  1.291  0.020  1.291
 NAJ  C2A  H2A   single    0.930  0.020  1.080
 NAJ  N3A  C4A   aromatic  1.343  0.020  1.343
 NAJ  O3   PN    single    1.660  0.020  1.660
 NAJ  PN   O1N   deloc     1.494  0.020  1.494
 NAJ  PN   O2N   deloc     1.489  0.020  1.489
 NAJ  PN   O5D   single    1.648  0.020  1.648
 NAJ  O5D  C5D   single    1.406  0.020  1.406
 NAJ  C5D  C4D   single    1.515  0.020  1.515
 NAJ  C5D  H51N  single    0.970  0.020  1.090
 NAJ  C5D  H52N  single    0.970  0.020  1.090
 NAJ  C4D  O4D   single    1.444  0.020  1.444
 NAJ  C4D  C3D   single    1.521  0.020  1.521
 NAJ  C4D  H4D   single    0.970  0.020  1.090
 NAJ  O4D  C1D   single    1.375  0.020  1.375
 NAJ  C3D  O3D   single    1.401  0.020  1.401
 NAJ  C3D  C2D   single    1.532  0.020  1.532
 NAJ  C3D  H3D   single    0.970  0.020  1.090
 NAJ  O3D  HO3N  single    0.850  0.020  0.980
 NAJ  C2D  O2D   single    1.391  0.020  1.391
 NAJ  C2D  C1D   single    1.532  0.020  1.532
 NAJ  C2D  H2D   single    0.970  0.020  1.090
 NAJ  O2D  HO2N  single    0.850  0.020  0.980
 NAJ  C1D  N1N   single    1.490  0.020  1.490
 NAJ  C1D  H1D   single    0.970  0.020  1.090
 NAJ  N1N  C2N   aromatic  1.336  0.020  1.336
 NAJ  N1N  C6N   aromatic  1.341  0.020  1.341
 NAJ  C2N  C3N   aromatic  1.379  0.020  1.379
 NAJ  C2N  H2N   single    0.930  0.020  1.080
 NAJ  C3N  C7N   single    1.502  0.020  1.502
 NAJ  C3N  C4N   aromatic  1.390  0.020  1.390
 NAJ  C7N  O7N   double    1.220  0.020  1.220
 NAJ  C7N  N7N   single    1.334  0.020  1.334
 NAJ  N7N  H71N  single    0.860  0.020  1.020
 NAJ  N7N  H72N  single    0.860  0.020  1.020
 NAJ  C4N  C5N   aromatic  1.386  0.020  1.386
 NAJ  C4N  H4N   single    0.930  0.020  1.080
 NAJ  C5N  C6N   aromatic  1.375  0.020  1.375
 NAJ  C5N  H5N   single    0.930  0.020  1.080
 NAJ  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
 NAJ  O3    PA   O5B    97.85  3.000
 NAJ  O3    PA   O2A   111.20  3.000
 NAJ  O5B   PA   O2A   109.91  3.000
 NAJ  O3    PA   O1A   106.68  3.000
 NAJ  O5B   PA   O1A   109.07  3.000
 NAJ  O2A   PA   O1A   119.85  3.000
 NAJ  C5B   O5B  PA    119.72  3.000
 NAJ  H52A  C5B  H51A  107.12  3.000
 NAJ  H52A  C5B  C4B   108.17  3.000
 NAJ  H51A  C5B  C4B   110.27  3.000
 NAJ  H52A  C5B  O5B   110.89  3.000
 NAJ  H51A  C5B  O5B   111.25  3.000
 NAJ  C4B   C5B  O5B   109.09  3.000
 NAJ  H4B   C4B  C3B   111.18  3.000
 NAJ  H4B   C4B  O4B   107.81  3.000
 NAJ  C3B   C4B  O4B   105.55  3.000
 NAJ  H4B   C4B  C5B   109.38  3.000
 NAJ  C3B   C4B  C5B   111.80  3.000
 NAJ  O4B   C4B  C5B   111.00  3.000
 NAJ  C1B   O4B  C4B   110.75  3.000
 NAJ  H3B   C3B  C2B   111.94  3.000
 NAJ  H3B   C3B  O3B   111.83  3.000
 NAJ  C2B   C3B  O3B   110.90  3.000
 NAJ  H3B   C3B  C4B   112.04  3.000
 NAJ  C2B   C3B  C4B   100.68  3.000
 NAJ  O3B   C3B  C4B   108.91  3.000
 NAJ  HO3A  O3B  C3B   107.93  3.000
 NAJ  H2B   C2B  C1B   109.43  3.000
 NAJ  H2B   C2B  O2B   111.58  3.000
 NAJ  C1B   C2B  O2B   109.87  3.000
 NAJ  H2B   C2B  C3B   109.14  3.000
 NAJ  C1B   C2B  C3B   100.88  3.000
 NAJ  O2B   C2B  C3B   115.35  3.000
 NAJ  HO2A  O2B  C2B   108.89  3.000
 NAJ  H1B   C1B  N9A   105.95  3.000
 NAJ  H1B   C1B  C2B   110.14  3.000
 NAJ  N9A   C1B  C2B   112.85  3.000
 NAJ  H1B   C1B  O4B   111.74  3.000
 NAJ  N9A   C1B  O4B   109.78  3.000
 NAJ  C2B   C1B  O4B   106.48  3.000
 NAJ  C4A   N9A  C8A   106.60  3.000
 NAJ  C4A   N9A  C1B   125.65  3.000
 NAJ  C8A   N9A  C1B   127.65  3.000
 NAJ  H8A   C8A  N7A   124.49  3.000
 NAJ  H8A   C8A  N9A   122.75  3.000
 NAJ  N7A   C8A  N9A   112.75  3.000
 NAJ  C5A   N7A  C8A   104.51  3.000
 NAJ  C4A   C5A  C6A   117.80  3.000
 NAJ  C4A   C5A  N7A   111.03  3.000
 NAJ  C6A   C5A  N7A   131.17  3.000
 NAJ  N1A   C6A  N6A   121.19  3.000
 NAJ  N1A   C6A  C5A   113.74  3.000
 NAJ  N6A   C6A  C5A   125.08  3.000
 NAJ  H62A  N6A  H61A  117.58  3.000
 NAJ  H62A  N6A  C6A   122.70  3.000
 NAJ  H61A  N6A  C6A   119.72  3.000
 NAJ  H1A   N1A  C2A   117.00  3.000
 NAJ  H1A   N1A  C6A   119.07  3.000
 NAJ  C2A   N1A  C6A   123.94  3.000
 NAJ  H2A   C2A  N3A   120.70  3.000
 NAJ  H2A   C2A  N1A   114.90  3.000
 NAJ  N3A   C2A  N1A   124.41  3.000
 NAJ  C4A   N3A  C2A   113.36  3.000
 NAJ  N3A   C4A  C5A   126.77  3.000
 NAJ  N3A   C4A  N9A   128.13  3.000
 NAJ  C5A   C4A  N9A   105.10  3.000
 NAJ  PN    O3   PA    126.64  3.000
 NAJ  O5D   PN   O2N   105.48  3.000
 NAJ  O5D   PN   O1N   109.25  3.000
 NAJ  O2N   PN   O1N   123.35  3.000
 NAJ  O5D   PN   O3     96.42  3.000
 NAJ  O2N   PN   O3    110.37  3.000
 NAJ  O1N   PN   O3    108.58  3.000
 NAJ  C5D   O5D  PN    120.45  3.000
 NAJ  H52N  C5D  H51N  106.72  3.000
 NAJ  H52N  C5D  C4D   108.16  3.000
 NAJ  H51N  C5D  C4D   110.53  3.000
 NAJ  H52N  C5D  O5D   111.44  3.000
 NAJ  H51N  C5D  O5D   112.22  3.000
 NAJ  C4D   C5D  O5D   107.72  3.000
 NAJ  H4D   C4D  C3D   111.05  3.000
 NAJ  H4D   C4D  O4D   107.17  3.000
 NAJ  C3D   C4D  O4D   105.16  3.000
 NAJ  H4D   C4D  C5D   109.19  3.000
 NAJ  C3D   C4D  C5D   113.31  3.000
 NAJ  O4D   C4D  C5D   110.74  3.000
 NAJ  C1D   O4D  C4D   110.74  3.000
 NAJ  H3D   C3D  C2D   111.55  3.000
 NAJ  H3D   C3D  O3D   112.22  3.000
 NAJ  C2D   C3D  O3D   111.02  3.000
 NAJ  H3D   C3D  C4D   111.85  3.000
 NAJ  C2D   C3D  C4D   101.11  3.000
 NAJ  O3D   C3D  C4D   108.54  3.000
 NAJ  HO3N  O3D  C3D   108.33  3.000
 NAJ  H2D   C2D  C1D   109.31  3.000
 NAJ  H2D   C2D  O2D   111.81  3.000
 NAJ  C1D   C2D  O2D   109.91  3.000
 NAJ  H2D   C2D  C3D   108.78  3.000
 NAJ  C1D   C2D  C3D   100.61  3.000
 NAJ  O2D   C2D  C3D   115.77  3.000
 NAJ  HO2N  O2D  C2D   109.16  3.000
 NAJ  H1D   C1D  N1N   105.43  3.000
 NAJ  H1D   C1D  C2D   111.67  3.000
 NAJ  N1N   C1D  C2D   110.56  3.000
 NAJ  H1D   C1D  O4D   111.97  3.000
 NAJ  N1N   C1D  O4D   110.14  3.000
 NAJ  C2D   C1D  O4D   107.13  3.000
 NAJ  C6N   N1N  C2N   121.64  3.000
 NAJ  C6N   N1N  C1D   120.84  3.000
 NAJ  C2N   N1N  C1D   117.39  3.000
 NAJ  H2N   C2N  C3N   122.01  3.000
 NAJ  H2N   C2N  N1N   117.15  3.000
 NAJ  C3N   C2N  N1N   120.84  3.000
 NAJ  C4N   C3N  C7N   124.56  3.000
 NAJ  C4N   C3N  C2N   118.38  3.000
 NAJ  C7N   C3N  C2N   117.03  3.000
 NAJ  N7N   C7N  O7N   124.47  3.000
 NAJ  N7N   C7N  C3N   115.81  3.000
 NAJ  O7N   C7N  C3N   119.71  3.000
 NAJ  H72N  N7N  H71N  116.56  3.000
 NAJ  H72N  N7N  C7N   119.43  3.000
 NAJ  H71N  N7N  C7N   123.07  3.000
 NAJ  H4N   C4N  C5N   119.11  3.000
 NAJ  H4N   C4N  C3N   121.15  3.000
 NAJ  C5N   C4N  C3N   119.73  3.000
 NAJ  H5N   C5N  C6N   118.42  3.000
 NAJ  H5N   C5N  C4N   122.31  3.000
 NAJ  C6N   C5N  C4N   119.26  3.000
 NAJ  H6N   C6N  C5N   121.84  3.000
 NAJ  H6N   C6N  N1N   118.03  3.000
 NAJ  C5N   C6N  N1N   120.13  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
 NAJ  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NAJ  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NAJ  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NAJ  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NAJ  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NAJ  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NAJ  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NAJ  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NAJ  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NAJ  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NAJ  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NAJ  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NAJ  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NAJ  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NAJ  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NAJ  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NAJ  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NAJ  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NAJ  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NAJ  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NAJ  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NAJ  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NAJ  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NAJ  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 NAJ  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 NAJ  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 NAJ  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 NAJ  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 NAJ  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 NAJ  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 NAJ  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 NAJ  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NAJ  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 NAJ  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 NAJ  CONST_35  H1A   N1A  C6A  C5A   180.00   0.0  0
 NAJ  CONST_36  H2A   C2A  N1A  C6A   180.00   0.0  0
 NAJ  CONST_37  H2N   C2N  N1N  C1D     0.00   0.0  0
 NAJ  CONST_38  H6N   C6N  N1N  C1D     0.00   0.0  0
 NAJ  CONST_39  H5N   C5N  C6N  N1N   180.00   0.0  0
 NAJ  CONST_40  H4N   C4N  C3N  C2N   180.00   0.0  0
 NAJ  CONST_41  H61A  N6A  C6A  C5A     0.00   0.0  0
 NAJ  CONST_42  H62A  N6A  C6A  C5A   180.00   0.0  0
 NAJ  CONST_43  H71N  N7N  C7N  C3N     0.00   0.0  0
 NAJ  CONST_44  H72N  N7N  C7N  C3N   180.00   0.0  0
 NAJ  Var_01    O7N   C7N  C3N  C2N   -21.82  30.0  2
 NAJ  Var_02    C4B   C5B  O5B  PA   -147.12  30.0  3
 NAJ  Var_03    C4D   C5D  O5D  PN   -166.64  30.0  3
 NAJ  Var_04    O1N   PN   O3   PA    -82.72  30.0  3
 NAJ  Var_05    O3    PA   O5B  C5B   157.17  30.0  1

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
 NAJ  chir_01  C4B  C5B  O4B  C3B  negativ
 NAJ  chir_02  C3B  O3B  C4B  C2B  positiv
 NAJ  chir_03  C2B  O2B  C3B  C1B  positiv
 NAJ  chir_04  C1B  O4B  N9A  C2B  negativ
 NAJ  chir_05  C4D  C5D  O4D  C3D  negativ
 NAJ  chir_06  C3D  O3D  C4D  C2D  positiv
 NAJ  chir_07  C2D  O2D  C3D  C1D  positiv
 NAJ  chir_08  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
 NAJ  plan-1  C6A   0.020
 NAJ  plan-1  N6A   0.020
 NAJ  plan-1  H61A  0.020
 NAJ  plan-1  H62A  0.020
 NAJ  plan-2  C1D   0.020
 NAJ  plan-2  N1N   0.020
 NAJ  plan-2  C2N   0.020
 NAJ  plan-2  C3N   0.020
 NAJ  plan-2  C7N   0.020
 NAJ  plan-2  C4N   0.020
 NAJ  plan-2  C5N   0.020
 NAJ  plan-2  C6N   0.020
 NAJ  plan-2  H2N   0.020
 NAJ  plan-2  H4N   0.020
 NAJ  plan-2  H5N   0.020
 NAJ  plan-2  H6N   0.020
 NAJ  plan-3  C1B   0.020
 NAJ  plan-3  N9A   0.020
 NAJ  plan-3  C8A   0.020
 NAJ  plan-3  N7A   0.020
 NAJ  plan-3  C5A   0.020
 NAJ  plan-3  C6A   0.020
 NAJ  plan-3  N6A   0.020
 NAJ  plan-3  N1A   0.020
 NAJ  plan-3  C2A   0.020
 NAJ  plan-3  N3A   0.020
 NAJ  plan-3  C4A   0.020
 NAJ  plan-3  H8A   0.020
 NAJ  plan-3  H1A   0.020
 NAJ  plan-3  H2A   0.020
 NAJ  plan-4  C3N   0.020
 NAJ  plan-4  C7N   0.020
 NAJ  plan-4  O7N   0.020
 NAJ  plan-4  N7N   0.020
 NAJ  plan-4  H71N  0.020
 NAJ  plan-4  H72N  0.020

