# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 15:39:02 2020
#   Inital geometry file: a 200 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)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-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(NCc6ccccc6)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
 NBD  NBD  '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate'  ligand  83  51  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NBD
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
 NBD  PA    P  P      0   1.365   0.0298  -2.0955  -3.0524
 NBD  O11   O  O      0  -0.782  -1.3633  -1.5559  -3.1903
 NBD  O12   O  OP    -1  -0.785   0.8116  -2.4738  -4.2690
 NBD  O5B   O  O2     0  -0.615   0.0303  -3.3544  -1.9906
 NBD  C5B   C  CH2    0  -0.153  -0.9726  -4.3343  -2.1121
 NBD  C4B   C  CR15   0  -0.037  -1.4205  -4.7851  -0.7325
 NBD  O4B   O  O      0  -0.489  -1.7907  -3.6655   0.0781
 NBD  C3B   C  CR15   0  -0.038  -2.6614  -5.6626  -0.8213
 NBD  O3B   O  OH1    0  -0.668  -2.6984  -6.5211   0.2889
 NBD  C2B   C  CR15   0  -0.049  -3.7652  -4.6034  -0.7341
 NBD  O2B   O  OH1    0  -0.652  -5.0069  -5.0727  -0.3039
 NBD  C1B   C  CR15   0   0.228  -3.1691  -3.6592   0.3080
 NBD  N9A   N  NR5    0  -0.545  -3.6582  -2.3050   0.2366
 NBD  C8A   C  CR15   0   0.068  -3.3521  -1.3512  -0.6993
 NBD  N7A   N  N      0  -0.461  -3.9602  -0.2191  -0.4849
 NBD  C5A   C  CR5    0  -0.009  -4.7043  -0.4323   0.6455
 NBD  C6A   C  C      0   0.503  -5.5619   0.3920   1.3989
 NBD  N6A   N  NH1    0  -0.654  -5.8181   1.6584   1.0492
 NBD  N1A   N  N      0  -0.494  -6.1331  -0.1264   2.4896
 NBD  C2A   C  C1     0   0.043  -5.8741  -1.3914   2.8172
 NBD  N3A   N  N      0  -0.455  -5.0929  -2.2559   2.1968
 NBD  C4A   C  CR5    0   0.483  -4.5285  -1.7240   1.1134
 NBD  O3    O  O2     0  -0.731   0.9317  -1.1349  -2.0748
 NBD  PN    P  P      0   1.352   1.0595   0.4870  -2.2585
 NBD  O13   O  O      0  -0.774   0.4030   1.1634  -1.0982
 NBD  O14   O  OP    -1  -0.793   0.7434   0.8985  -3.6611
 NBD  O5D   O  O2     0  -0.610   2.7029   0.5037  -2.0512
 NBD  C5D   C  CH2    0  -0.200   3.3881   1.7109  -2.2747
 NBD  C4D   C  CH1    0  -0.057   3.2807   2.6749  -1.0999
 NBD  O4D   O  O2     0  -0.479   3.5762   2.0150   0.1462
 NBD  C3D   C  CH1    0  -0.016   4.2890   3.8078  -1.1851
 NBD  O3D   O  OH1    0  -0.662   3.8108   4.8895  -0.4343
 NBD  C2D   C  CH1    0  -0.046   5.5101   3.1686  -0.5123
 NBD  O2D   O  OH1    0  -0.650   6.4136   4.0632   0.0575
 NBD  C1D   C  CH1    0   0.204   4.8355   2.3313   0.5832
 NBD  N1N   N  NR6    1  -0.465   5.6159   1.0796   0.8433
 NBD  C2N   C  CR16   0   0.113   6.7338   1.2007   1.5666
 NBD  C3N   C  CR6    0  -0.159   7.5316   0.1072   1.8264
 NBD  C7N   C  C      0   0.520   8.7817   0.3536   2.6236
 NBD  O7N   O  O      0  -0.459   9.2401   1.4819   2.6904
 NBD  N7N   N  NH2    0  -0.810   9.3202  -0.7153   3.2117
 NBD  C4N   C  CR16   0  -0.106   7.1534  -1.1252   1.3046
 NBD  C5N   C  CR16   0  -0.331   5.9933  -1.2214   0.5549
 NBD  C6N   C  CR16   0   0.071   5.2284  -0.0989   0.3377
 NBD  CB1   C  CH2    0  -0.321  -6.6039   2.5702   1.8550
 NBD  CB2   C  CR6    0   0.065  -6.9895   3.7751   1.0416
 NBD  CB3   C  CR16   0  -0.282  -7.8764   3.6473  -0.0264
 NBD  CB7   C  CR16   0  -0.302  -6.4596   5.0272   1.3312
 NBD  CB4   C  CR16   0  -0.241  -8.2275   4.7525  -0.7865
 NBD  CB6   C  CR16   0  -0.240  -6.8109   6.1377   0.5723
 NBD  CB5   C  CR16   0  -0.265  -7.6945   6.0020  -0.4885
 NBD  H51A  H  HCH2   0   0.211  -1.8317  -3.9580  -2.6779
 NBD  H52A  H  HCH2   0   0.226  -0.5954  -5.2119  -2.6495
 NBD  H4B   H  HCR5   0   0.260  -0.6007  -5.3092  -0.2322
 NBD  H3B   H  HCR5   0   0.252  -2.6991  -6.2213  -1.7665
 NBD  HO3A  H  HOH1   0   0.449  -3.6050  -6.8328   0.3933
 NBD  H2B   H  HCR5   0   0.248  -3.8396  -4.0838  -1.6978
 NBD  HO2A  H  HOH1   0   0.469  -5.4810  -5.4307  -1.0613
 NBD  H1B   H  HCR5   0   0.254  -3.4165  -4.0151   1.3150
 NBD  H8A   H  HCR5   0   0.332  -2.6559  -1.5337  -1.5117
 NBD  H6A   H  HNH1   0   0.403  -5.2739   2.0469   0.2953
 NBD  H2A   H  H      0   0.249  -6.3696  -1.7510   3.7127
 NBD  H51N  H  HCH2   0   0.246   3.0232   2.2283  -3.1693
 NBD  H52N  H  HCH2   0   0.235   4.4325   1.4497  -2.4729
 NBD  H4D   H  HCH1   0   0.279   2.2595   3.0488  -1.0210
 NBD  H3D   H  HCH1   0   0.263   4.5067   4.0872  -2.2240
 NBD  HO3N  H  HOH1   0   0.454   4.5482   5.4843  -0.2549
 NBD  H2D   H  HCH1   0   0.271   6.0046   2.5016  -1.2276
 NBD  HO2N  H  HOH1   0   0.477   7.0958   4.2757  -0.5874
 NBD  H1D   H  HCH1   0   0.303   4.8139   2.8562   1.5431
 NBD  H2N   H  HCR6   0   0.354   6.9735   2.1865   1.9390
 NBD  H71N  H  HNH2   0   0.420  10.1565  -0.6086   3.7636
 NBD  H72N  H  HNH2   0   0.425   8.8638  -1.6102   3.2531
 NBD  H4N   H  HCR6   0   0.312   7.7528  -2.0120   1.4605
 NBD  H5N   H  HCR6   0   0.325   5.6738  -2.1633   0.1360
 NBD  H6N   H  HCR6   0   0.361   4.3092  -0.1257  -0.2288
 NBD  HB11  H  HCH2   0   0.260  -7.4967   2.0487   2.2026
 NBD  HB12  H  HCH2   0   0.251  -6.0512   2.8809   2.7474
 NBD  HB3   H  HCR6   0   0.255  -8.2976   2.6765  -0.2609
 NBD  HB7   H  HCR6   0   0.254  -5.7656   5.1372   2.1561
 NBD  HB4   H  HCR6   0   0.257  -8.9195   4.6418  -1.6112
 NBD  HB6   H  HCR6   0   0.257  -6.3906   7.1066   0.8092
 NBD  HB5   H  HCR6   0   0.257  -7.9683   6.8646  -1.0822

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
 NBD  PA   O11   deloc     1.500  0.020  1.500
 NBD  PA   O12   deloc     1.495  0.020  1.495
 NBD  PA   O5B   single    1.647  0.020  1.647
 NBD  PA   O3    single    1.641  0.020  1.641
 NBD  O5B  C5B   single    1.407  0.020  1.407
 NBD  C5B  C4B   single    1.519  0.020  1.519
 NBD  C5B  H51A  single    0.970  0.020  1.090
 NBD  C5B  H52A  single    0.970  0.020  1.090
 NBD  C4B  O4B   single    1.431  0.020  1.431
 NBD  C4B  C3B   single    1.522  0.020  1.522
 NBD  C4B  H4B   single    0.970  0.020  1.090
 NBD  O4B  C1B   single    1.397  0.020  1.397
 NBD  C3B  O3B   single    1.404  0.020  1.404
 NBD  C3B  C2B   single    1.532  0.020  1.532
 NBD  C3B  H3B   single    0.970  0.020  1.090
 NBD  O3B  HO3A  single    0.850  0.020  0.980
 NBD  C2B  O2B   single    1.395  0.020  1.395
 NBD  C2B  C1B   single    1.527  0.020  1.527
 NBD  C2B  H2B   single    0.970  0.020  1.090
 NBD  O2B  HO2A  single    0.850  0.020  0.980
 NBD  C1B  N9A   single    1.442  0.020  1.442
 NBD  C1B  H1B   single    0.970  0.020  1.090
 NBD  N9A  C8A   aromatic  1.371  0.020  1.371
 NBD  N9A  C4A   aromatic  1.365  0.020  1.365
 NBD  C8A  N7A   aromatic  1.303  0.020  1.303
 NBD  C8A  H8A   single    0.930  0.020  1.080
 NBD  N7A  C5A   aromatic  1.370  0.020  1.370
 NBD  C5A  C6A   aromatic  1.408  0.020  1.408
 NBD  C5A  C4A   aromatic  1.385  0.020  1.385
 NBD  C6A  N6A   single    1.338  0.020  1.338
 NBD  C6A  N1A   aromatic  1.336  0.020  1.336
 NBD  N6A  CB1   single    1.449  0.020  1.449
 NBD  N6A  H6A   single    0.860  0.020  1.020
 NBD  N1A  C2A   aromatic  1.332  0.020  1.332
 NBD  C2A  N3A   aromatic  1.320  0.020  1.320
 NBD  C2A  H2A   single    0.930  0.020  1.080
 NBD  N3A  C4A   aromatic  1.332  0.020  1.332
 NBD  O3   PN    single    1.637  0.020  1.637
 NBD  PN   O13   deloc     1.495  0.020  1.495
 NBD  PN   O14   deloc     1.495  0.020  1.495
 NBD  PN   O5D   single    1.656  0.020  1.656
 NBD  O5D  C5D   single    1.406  0.020  1.406
 NBD  C5D  C4D   single    1.523  0.020  1.523
 NBD  C5D  H51N  single    0.970  0.020  1.090
 NBD  C5D  H52N  single    0.970  0.020  1.090
 NBD  C4D  O4D   single    1.441  0.020  1.441
 NBD  C4D  C3D   single    1.519  0.020  1.519
 NBD  C4D  H4D   single    0.970  0.020  1.090
 NBD  O4D  C1D   single    1.370  0.020  1.370
 NBD  C3D  O3D   single    1.401  0.020  1.401
 NBD  C3D  C2D   single    1.534  0.020  1.534
 NBD  C3D  H3D   single    0.970  0.020  1.090
 NBD  O3D  HO3N  single    0.850  0.020  0.980
 NBD  C2D  O2D   single    1.393  0.020  1.393
 NBD  C2D  C1D   single    1.535  0.020  1.535
 NBD  C2D  H2D   single    0.970  0.020  1.090
 NBD  O2D  HO2N  single    0.850  0.020  0.980
 NBD  C1D  N1N   single    1.498  0.020  1.498
 NBD  C1D  H1D   single    0.970  0.020  1.090
 NBD  N1N  C2N   aromatic  1.337  0.020  1.337
 NBD  N1N  C6N   aromatic  1.340  0.020  1.340
 NBD  C2N  C3N   aromatic  1.378  0.020  1.378
 NBD  C2N  H2N   single    0.930  0.020  1.080
 NBD  C3N  C7N   single    1.503  0.020  1.503
 NBD  C3N  C4N   aromatic  1.391  0.020  1.391
 NBD  C7N  O7N   double    1.220  0.020  1.220
 NBD  C7N  N7N   single    1.334  0.020  1.334
 NBD  N7N  H71N  single    0.860  0.020  1.020
 NBD  N7N  H72N  single    0.860  0.020  1.020
 NBD  C4N  C5N   aromatic  1.385  0.020  1.385
 NBD  C4N  H4N   single    0.930  0.020  1.080
 NBD  C5N  C6N   aromatic  1.376  0.020  1.376
 NBD  C5N  H5N   single    0.930  0.020  1.080
 NBD  C6N  H6N   single    0.930  0.020  1.080
 NBD  CB1  CB2   single    1.504  0.020  1.504
 NBD  CB1  HB11  single    0.970  0.020  1.090
 NBD  CB1  HB12  single    0.970  0.020  1.090
 NBD  CB2  CB3   aromatic  1.394  0.020  1.394
 NBD  CB2  CB7   aromatic  1.390  0.020  1.390
 NBD  CB3  CB4   aromatic  1.387  0.020  1.387
 NBD  CB3  HB3   single    0.930  0.020  1.080
 NBD  CB7  CB6   aromatic  1.390  0.020  1.390
 NBD  CB7  HB7   single    0.930  0.020  1.080
 NBD  CB4  CB5   aromatic  1.391  0.020  1.391
 NBD  CB4  HB4   single    0.930  0.020  1.080
 NBD  CB6  CB5   aromatic  1.387  0.020  1.387
 NBD  CB6  HB6   single    0.930  0.020  1.080
 NBD  CB5  HB5   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
 NBD  O3    PA   O5B    93.62  3.000
 NBD  O3    PA   O12   110.22  3.000
 NBD  O5B   PA   O12   109.34  3.000
 NBD  O3    PA   O11   110.77  3.000
 NBD  O5B   PA   O11   109.54  3.000
 NBD  O12   PA   O11   120.12  3.000
 NBD  C5B   O5B  PA    118.45  3.000
 NBD  H52A  C5B  H51A  106.96  3.000
 NBD  H52A  C5B  C4B   108.01  3.000
 NBD  H51A  C5B  C4B   109.87  3.000
 NBD  H52A  C5B  O5B   110.77  3.000
 NBD  H51A  C5B  O5B   111.37  3.000
 NBD  C4B   C5B  O5B   109.78  3.000
 NBD  H4B   C4B  C3B   111.18  3.000
 NBD  H4B   C4B  O4B   108.04  3.000
 NBD  C3B   C4B  O4B   105.85  3.000
 NBD  H4B   C4B  C5B   109.67  3.000
 NBD  C3B   C4B  C5B   111.01  3.000
 NBD  O4B   C4B  C5B   111.01  3.000
 NBD  C1B   O4B  C4B   110.61  3.000
 NBD  H3B   C3B  C2B   112.07  3.000
 NBD  H3B   C3B  O3B   111.63  3.000
 NBD  C2B   C3B  O3B   111.02  3.000
 NBD  H3B   C3B  C4B   111.79  3.000
 NBD  C2B   C3B  C4B   100.68  3.000
 NBD  O3B   C3B  C4B   109.14  3.000
 NBD  HO3A  O3B  C3B   107.94  3.000
 NBD  H2B   C2B  C1B   109.45  3.000
 NBD  H2B   C2B  O2B   111.69  3.000
 NBD  C1B   C2B  O2B   110.17  3.000
 NBD  H2B   C2B  C3B   109.04  3.000
 NBD  C1B   C2B  C3B   100.66  3.000
 NBD  O2B   C2B  C3B   115.21  3.000
 NBD  HO2A  O2B  C2B   108.71  3.000
 NBD  H1B   C1B  N9A   105.89  3.000
 NBD  H1B   C1B  C2B   109.75  3.000
 NBD  N9A   C1B  C2B   114.48  3.000
 NBD  H1B   C1B  O4B   111.86  3.000
 NBD  N9A   C1B  O4B   109.32  3.000
 NBD  C2B   C1B  O4B   105.66  3.000
 NBD  C4A   N9A  C8A   106.54  3.000
 NBD  C4A   N9A  C1B   125.75  3.000
 NBD  C8A   N9A  C1B   127.71  3.000
 NBD  H8A   C8A  N7A   124.65  3.000
 NBD  H8A   C8A  N9A   122.50  3.000
 NBD  N7A   C8A  N9A   112.83  3.000
 NBD  C5A   N7A  C8A   104.71  3.000
 NBD  C4A   C5A  C6A   116.27  3.000
 NBD  C4A   C5A  N7A   110.79  3.000
 NBD  C6A   C5A  N7A   132.93  3.000
 NBD  N1A   C6A  N6A   119.90  3.000
 NBD  N1A   C6A  C5A   118.04  3.000
 NBD  N6A   C6A  C5A   122.05  3.000
 NBD  H6A   N6A  CB1   117.81  3.000
 NBD  H6A   N6A  C6A   117.18  3.000
 NBD  CB1   N6A  C6A   123.65  3.000
 NBD  C2A   N1A  C6A   119.08  3.000
 NBD  H2A   C2A  N3A   116.18  3.000
 NBD  H2A   C2A  N1A   115.41  3.000
 NBD  N3A   C2A  N1A   128.42  3.000
 NBD  C4A   N3A  C2A   111.80  3.000
 NBD  N3A   C4A  C5A   126.39  3.000
 NBD  N3A   C4A  N9A   128.49  3.000
 NBD  C5A   C4A  N9A   105.12  3.000
 NBD  PN    O3   PA    123.78  3.000
 NBD  O5D   PN   O14   108.93  3.000
 NBD  O5D   PN   O13   109.51  3.000
 NBD  O14   PN   O13   120.71  3.000
 NBD  O5D   PN   O3     94.21  3.000
 NBD  O14   PN   O3    111.18  3.000
 NBD  O13   PN   O3    109.07  3.000
 NBD  C5D   O5D  PN    118.18  3.000
 NBD  H52N  C5D  H51N  106.41  3.000
 NBD  H52N  C5D  C4D   110.97  3.000
 NBD  H51N  C5D  C4D   107.89  3.000
 NBD  H52N  C5D  O5D   106.79  3.000
 NBD  H51N  C5D  O5D   111.89  3.000
 NBD  C4D   C5D  O5D   112.73  3.000
 NBD  H4D   C4D  C3D   111.71  3.000
 NBD  H4D   C4D  O4D   106.66  3.000
 NBD  C3D   C4D  O4D   104.71  3.000
 NBD  H4D   C4D  C5D   109.81  3.000
 NBD  C3D   C4D  C5D   112.45  3.000
 NBD  O4D   C4D  C5D   111.27  3.000
 NBD  C1D   O4D  C4D   111.02  3.000
 NBD  H3D   C3D  C2D   111.31  3.000
 NBD  H3D   C3D  O3D   112.24  3.000
 NBD  C2D   C3D  O3D   111.00  3.000
 NBD  H3D   C3D  C4D   112.00  3.000
 NBD  C2D   C3D  C4D   101.13  3.000
 NBD  O3D   C3D  C4D   108.62  3.000
 NBD  HO3N  O3D  C3D   108.36  3.000
 NBD  H2D   C2D  C1D   109.40  3.000
 NBD  H2D   C2D  O2D   111.42  3.000
 NBD  C1D   C2D  O2D   110.08  3.000
 NBD  H2D   C2D  C3D   109.06  3.000
 NBD  C1D   C2D  C3D   100.98  3.000
 NBD  O2D   C2D  C3D   115.34  3.000
 NBD  HO2N  O2D  C2D   109.11  3.000
 NBD  H1D   C1D  N1N   105.00  3.000
 NBD  H1D   C1D  C2D   111.91  3.000
 NBD  N1N   C1D  C2D   110.54  3.000
 NBD  H1D   C1D  O4D   111.86  3.000
 NBD  N1N   C1D  O4D   109.96  3.000
 NBD  C2D   C1D  O4D   107.59  3.000
 NBD  C6N   N1N  C2N   121.72  3.000
 NBD  C6N   N1N  C1D   121.26  3.000
 NBD  C2N   N1N  C1D   116.99  3.000
 NBD  H2N   C2N  C3N   122.03  3.000
 NBD  H2N   C2N  N1N   117.03  3.000
 NBD  C3N   C2N  N1N   120.94  3.000
 NBD  C4N   C3N  C7N   124.78  3.000
 NBD  C4N   C3N  C2N   118.35  3.000
 NBD  C7N   C3N  C2N   116.83  3.000
 NBD  N7N   C7N  O7N   124.45  3.000
 NBD  N7N   C7N  C3N   116.00  3.000
 NBD  O7N   C7N  C3N   119.55  3.000
 NBD  H72N  N7N  H71N  116.64  3.000
 NBD  H72N  N7N  C7N   123.26  3.000
 NBD  H71N  N7N  C7N   119.46  3.000
 NBD  H4N   C4N  C5N   119.03  3.000
 NBD  H4N   C4N  C3N   121.45  3.000
 NBD  C5N   C4N  C3N   119.51  3.000
 NBD  H5N   C5N  C6N   119.09  3.000
 NBD  H5N   C5N  C4N   121.26  3.000
 NBD  C6N   C5N  C4N   119.65  3.000
 NBD  H6N   C6N  C5N   122.40  3.000
 NBD  H6N   C6N  N1N   117.77  3.000
 NBD  C5N   C6N  N1N   119.83  3.000
 NBD  HB12  CB1  HB11  106.81  3.000
 NBD  HB12  CB1  CB2   110.06  3.000
 NBD  HB11  CB1  CB2   110.21  3.000
 NBD  HB12  CB1  N6A   110.99  3.000
 NBD  HB11  CB1  N6A   108.68  3.000
 NBD  CB2   CB1  N6A   110.03  3.000
 NBD  CB7   CB2  CB3   118.99  3.000
 NBD  CB7   CB2  CB1   120.74  3.000
 NBD  CB3   CB2  CB1   120.26  3.000
 NBD  HB3   CB3  CB4   119.79  3.000
 NBD  HB3   CB3  CB2   119.68  3.000
 NBD  CB4   CB3  CB2   120.53  3.000
 NBD  HB7   CB7  CB6   119.76  3.000
 NBD  HB7   CB7  CB2   119.61  3.000
 NBD  CB6   CB7  CB2   120.63  3.000
 NBD  HB4   CB4  CB5   120.02  3.000
 NBD  HB4   CB4  CB3   119.87  3.000
 NBD  CB5   CB4  CB3   120.11  3.000
 NBD  HB6   CB6  CB5   120.15  3.000
 NBD  HB6   CB6  CB7   119.83  3.000
 NBD  CB5   CB6  CB7   120.02  3.000
 NBD  HB5   CB5  CB6   120.17  3.000
 NBD  HB5   CB5  CB4   120.10  3.000
 NBD  CB6   CB5  CB4   119.73  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
 NBD  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NBD  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NBD  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NBD  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NBD  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NBD  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NBD  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NBD  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NBD  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NBD  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NBD  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NBD  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NBD  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NBD  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NBD  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NBD  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NBD  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NBD  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NBD  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NBD  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NBD  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NBD  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NBD  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NBD  CONST_24  CB5   CB4  CB3  CB2     0.00   0.0  0
 NBD  CONST_25  CB5   CB6  CB7  CB2     0.00   0.0  0
 NBD  CONST_26  CB6   CB7  CB2  CB3     0.00   0.0  0
 NBD  CONST_27  CB6   CB5  CB4  CB3     0.00   0.0  0
 NBD  CONST_28  CB4   CB3  CB2  CB7     0.00   0.0  0
 NBD  CONST_29  CB4   CB5  CB6  CB7     0.00   0.0  0
 NBD  CONST_30  N7A   C8A  N9A  C1B   180.00   0.0  0
 NBD  CONST_31  C5A   C4A  N9A  C1B   180.00   0.0  0
 NBD  CONST_32  N3A   C4A  N9A  C1B     0.00   0.0  0
 NBD  CONST_33  C3N   C2N  N1N  C1D   180.00   0.0  0
 NBD  CONST_34  C5N   C6N  N1N  C1D   180.00   0.0  0
 NBD  CONST_35  N6A   C6A  C5A  N7A     0.00   0.0  0
 NBD  CONST_36  C4A   C5A  C6A  N6A   180.00   0.0  0
 NBD  CONST_37  C2A   N1A  C6A  N6A   180.00   0.0  0
 NBD  CONST_38  C7N   C3N  C2N  N1N   180.00   0.0  0
 NBD  CONST_39  C5N   C4N  C3N  C7N   180.00   0.0  0
 NBD  CONST_40  CB4   CB3  CB2  CB1   180.00   0.0  0
 NBD  CONST_41  CB6   CB7  CB2  CB1   180.00   0.0  0
 NBD  CONST_42  H8A   C8A  N9A  C1B     0.00   0.0  0
 NBD  CONST_43  H2A   C2A  N1A  C6A   180.00   0.0  0
 NBD  CONST_44  H2N   C2N  N1N  C1D     0.00   0.0  0
 NBD  CONST_45  H6N   C6N  N1N  C1D     0.00   0.0  0
 NBD  CONST_46  H5N   C5N  C6N  N1N   180.00   0.0  0
 NBD  CONST_47  H4N   C4N  C3N  C2N   180.00   0.0  0
 NBD  CONST_48  HB4   CB4  CB3  CB2   180.00   0.0  0
 NBD  CONST_49  HB6   CB6  CB7  CB2   180.00   0.0  0
 NBD  CONST_50  HB7   CB7  CB2  CB3   180.00   0.0  0
 NBD  CONST_51  HB5   CB5  CB4  CB3   180.00   0.0  0
 NBD  CONST_52  HB3   CB3  CB2  CB7   180.00   0.0  0
 NBD  CONST_53  CB1   N6A  C6A  C5A   180.00   0.0  0
 NBD  CONST_54  CB1   N6A  C6A  N1A     0.00   0.0  0
 NBD  CONST_55  H6A   N6A  C6A  C5A     0.00   0.0  0
 NBD  CONST_56  H71N  N7N  C7N  C3N   180.00   0.0  0
 NBD  CONST_57  H72N  N7N  C7N  C3N     0.00   0.0  0
 NBD  Var_01    CB2   CB1  N6A  C6A  -165.89  30.0  3
 NBD  Var_02    CB3   CB2  CB1  N6A    67.44  30.0  2
 NBD  Var_03    O7N   C7N  C3N  C2N   -20.15  30.0  2
 NBD  Var_04    C4B   C5B  O5B  PA   -141.92  30.0  3
 NBD  Var_05    C4D   C5D  O5D  PN     79.40  30.0  3
 NBD  Var_06    O13   PN   O3   PA    112.79  30.0  3
 NBD  Var_07    O3    PA   O5B  C5B   159.27  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
 NBD  chir_02  C4B  C5B  O4B  C3B  negativ
 NBD  chir_03  C3B  O3B  C4B  C2B  positiv
 NBD  chir_04  C2B  O2B  C3B  C1B  positiv
 NBD  chir_05  C1B  O4B  N9A  C2B  negativ
 NBD  chir_06  C4D  C5D  O4D  C3D  negativ
 NBD  chir_07  C3D  O3D  C4D  C2D  positiv
 NBD  chir_08  C2D  O2D  C3D  C1D  positiv
 NBD  chir_09  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
 NBD  plan-1  C6A   0.020
 NBD  plan-1  N6A   0.020
 NBD  plan-1  CB1   0.020
 NBD  plan-1  H6A   0.020
 NBD  plan-2  C1D   0.020
 NBD  plan-2  N1N   0.020
 NBD  plan-2  C2N   0.020
 NBD  plan-2  C3N   0.020
 NBD  plan-2  C7N   0.020
 NBD  plan-2  C4N   0.020
 NBD  plan-2  C5N   0.020
 NBD  plan-2  C6N   0.020
 NBD  plan-2  H2N   0.020
 NBD  plan-2  H4N   0.020
 NBD  plan-2  H5N   0.020
 NBD  plan-2  H6N   0.020
 NBD  plan-3  CB1   0.020
 NBD  plan-3  CB2   0.020
 NBD  plan-3  CB3   0.020
 NBD  plan-3  CB7   0.020
 NBD  plan-3  CB4   0.020
 NBD  plan-3  CB6   0.020
 NBD  plan-3  CB5   0.020
 NBD  plan-3  HB3   0.020
 NBD  plan-3  HB7   0.020
 NBD  plan-3  HB4   0.020
 NBD  plan-3  HB6   0.020
 NBD  plan-3  HB5   0.020
 NBD  plan-4  C1B   0.020
 NBD  plan-4  N9A   0.020
 NBD  plan-4  C8A   0.020
 NBD  plan-4  N7A   0.020
 NBD  plan-4  C5A   0.020
 NBD  plan-4  C6A   0.020
 NBD  plan-4  N6A   0.020
 NBD  plan-4  N1A   0.020
 NBD  plan-4  C2A   0.020
 NBD  plan-4  N3A   0.020
 NBD  plan-4  C4A   0.020
 NBD  plan-4  H8A   0.020
 NBD  plan-4  H2A   0.020
 NBD  plan-5  C3N   0.020
 NBD  plan-5  C7N   0.020
 NBD  plan-5  O7N   0.020
 NBD  plan-5  N7N   0.020
 NBD  plan-5  H71N  0.020
 NBD  plan-5  H72N  0.020

