# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  5 18:54:09 2021
#   Inital geometry file: a 168 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-aminopurin-9-yl)-3,4-dihydroxy-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(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
 NAD  NAD  '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate'  ligand  70  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_NAD
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
 NAD  PA    P  P      0   1.369  19.2145  51.6514  -19.1387
 NAD  O1A   O  O      0  -0.781  18.8733  52.3706  -20.4058
 NAD  O2A   O  OP    -1  -0.779  18.4327  51.8231  -17.8813
 NAD  O5B   O  O2     0  -0.615  20.7747  51.9421  -18.7329
 NAD  C5B   C  CH2    0  -0.176  21.8103  51.6881  -19.6535
 NAD  C4B   C  CH1    0  -0.027  22.6190  52.9599  -19.8689
 NAD  O4B   O  O2     0  -0.495  23.7586  52.6396  -20.6773
 NAD  C3B   C  CH1    0  -0.039  21.8697  54.0556  -20.6166
 NAD  O3B   O  OH1    0  -0.672  22.4335  55.2943  -20.2581
 NAD  C2B   C  CH1    0  -0.036  22.1928  53.6952  -22.0620
 NAD  O2B   O  OH1    0  -0.657  21.9986  54.7751  -22.9219
 NAD  C1B   C  CH1    0   0.193  23.6576  53.2582  -21.9310
 NAD  N9A   N  NR5    0  -0.542  24.0955  52.3424  -22.9541
 NAD  C8A   C  CR15   0   0.117  23.6149  51.0846  -23.2061
 NAD  N7A   N  N      0  -0.447  24.2286  50.4812  -24.1783
 NAD  C5A   C  CR5    0  -0.010  25.1719  51.3842  -24.5984
 NAD  C6A   C  C      0   0.459  26.1544  51.3441  -25.6048
 NAD  N6A   N  NH2    0  -0.815  26.3175  50.2951  -26.4131
 NAD  N1A   N  N      0  -0.474  26.9415  52.4154  -25.7540
 NAD  C2A   C  C1     0   0.046  26.7671  53.4645  -24.9548
 NAD  N3A   N  N      0  -0.456  25.8851  53.6190  -23.9825
 NAD  C4A   C  CR5    0   0.489  25.1105  52.5462  -23.8461
 NAD  O3    O  O2     0  -0.735  19.2732  50.0575  -19.5712
 NAD  PN    P  P      0   1.414  19.5217  48.7888  -18.5736
 NAD  O1N   O  O      0  -0.769  18.1986  48.2847  -18.0608
 NAD  O2N   O  OP    -1  -0.777  20.6381  49.0656  -17.6179
 NAD  O5D   O  O2     0  -0.607  19.9888  47.6994  -19.7024
 NAD  C5D   C  CH2    0  -0.208  21.3529  47.4634  -19.9729
 NAD  C4D   C  CH1    0   0.008  21.7396  46.0552  -19.5846
 NAD  O4D   O  O2     0  -0.493  21.6510  45.8852  -18.1521
 NAD  C3D   C  CH1    0  -0.055  20.8598  44.9621  -20.1964
 NAD  O3D   O  OH1    0  -0.665  21.6782  43.8683  -20.5228
 NAD  C2D   C  CH1    0  -0.015  19.9268  44.6109  -19.0347
 NAD  O2D   O  OH1    0  -0.651  19.4040  43.3198  -19.0671
 NAD  C1D   C  CH1    0   0.203  20.8991  44.7688  -17.8663
 NAD  N1N   N  N      1  -0.462  20.1686  44.9370  -16.5885
 NAD  C2N   C  C1     0   0.075  19.8369  46.1473  -16.1161
 NAD  C3N   C  C      0  -0.168  19.0512  46.2543  -14.9852
 NAD  C7N   C  C      0   0.469  18.6610  47.5831  -14.3958
 NAD  O7N   O  O      0  -0.478  18.6482  47.7062  -13.1788
 NAD  N7N   N  NH2    0  -0.832  18.3253  48.5240  -15.2703
 NAD  C4N   C  C1     0  -0.091  18.6472  45.0959  -14.3324
 NAD  C5N   C  C1     0  -0.338  19.0040  43.8609  -14.8446
 NAD  C6N   C  C1     0   0.089  19.7692  43.8082  -15.9829
 NAD  H51A  H  HCH2   0   0.242  22.4627  50.9105  -19.2458
 NAD  H52A  H  HCH2   0   0.199  21.4327  51.3182  -20.6134
 NAD  H4B   H  HCH1   0   0.260  22.9699  53.3296  -18.9006
 NAD  H3B   H  HCH1   0   0.267  20.7928  54.0236  -20.4248
 NAD  HO3A  H  HOH1   0   0.454  22.0543  55.9760  -20.8226
 NAD  H2B   H  HCH1   0   0.241  21.5728  52.8348  -22.3504
 NAD  HO2A  H  HOH1   0   0.467  21.9499  54.4571  -23.8282
 NAD  H1B   H  HCH1   0   0.260  24.3155  54.1304  -22.0020
 NAD  H8A   H  HCR5   0   0.286  22.8068  50.6580  -22.6310
 NAD  H61A  H  HNH2   0   0.403  27.0874  50.2739  -27.0595
 NAD  H62A  H  HNH2   0   0.411  25.8027  49.4451  -26.2638
 NAD  H2A   H  H      0   0.253  27.4379  54.2990  -25.1279
 NAD  H51N  H  HCH2   0   0.238  21.5305  47.5707  -21.0469
 NAD  H52N  H  HCH2   0   0.246  22.0051  48.1752  -19.4617
 NAD  H4D   H  HCH1   0   0.269  22.7802  45.9020  -19.8866
 NAD  H3D   H  HCH1   0   0.262  20.3047  45.3267  -21.0690
 NAD  HO3N  H  HOH1   0   0.453  21.1090  43.1056  -20.6773
 NAD  H2D   H  HCH1   0   0.270  19.1461  45.3754  -18.9495
 NAD  HO2N  H  HOH1   0   0.476  18.4981  43.3539  -19.3879
 NAD  H1D   H  HCH1   0   0.288  21.5148  43.8712  -17.7363
 NAD  H2N   H  H      0   0.354  20.2517  47.0081  -16.6243
 NAD  H71N  H  HNH2   0   0.447  18.2659  48.3766  -16.2871
 NAD  H72N  H  HNH2   0   0.400  18.0712  49.4349  -14.9207
 NAD  H4N   H  H      0   0.314  18.0526  45.1592  -13.4314
 NAD  H5N   H  H      0   0.320  18.7040  42.9407  -14.3672
 NAD  H6N   H  H      0   0.354  20.0876  42.8748  -16.4206

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
 NAD  PA   O1A   deloc     1.496  0.020  1.496
 NAD  PA   O2A   deloc     1.491  0.020  1.491
 NAD  PA   O5B   single    1.638  0.020  1.638
 NAD  PA   O3    single    1.653  0.020  1.653
 NAD  O5B  C5B   single    1.409  0.020  1.409
 NAD  C5B  C4B   single    1.522  0.020  1.522
 NAD  C5B  H51A  single    0.970  0.020  1.090
 NAD  C5B  H52A  single    0.970  0.020  1.090
 NAD  C4B  O4B   single    1.433  0.020  1.433
 NAD  C4B  C3B   single    1.523  0.020  1.523
 NAD  C4B  H4B   single    0.970  0.020  1.090
 NAD  O4B  C1B   single    1.402  0.020  1.402
 NAD  C3B  O3B   single    1.407  0.020  1.407
 NAD  C3B  C2B   single    1.524  0.020  1.524
 NAD  C3B  H3B   single    0.970  0.020  1.090
 NAD  O3B  HO3A  single    0.850  0.020  0.980
 NAD  C2B  O2B   single    1.394  0.020  1.394
 NAD  C2B  C1B   single    1.534  0.020  1.534
 NAD  C2B  H2B   single    0.970  0.020  1.090
 NAD  O2B  HO2A  single    0.850  0.020  0.980
 NAD  C1B  N9A   single    1.441  0.020  1.441
 NAD  C1B  H1B   single    0.970  0.020  1.090
 NAD  N9A  C8A   aromatic  1.370  0.020  1.370
 NAD  N9A  C4A   aromatic  1.367  0.020  1.367
 NAD  C8A  N7A   aromatic  1.298  0.020  1.298
 NAD  C8A  H8A   single    0.930  0.020  1.080
 NAD  N7A  C5A   aromatic  1.372  0.020  1.372
 NAD  C5A  C6A   aromatic  1.407  0.020  1.407
 NAD  C5A  C4A   aromatic  1.386  0.020  1.386
 NAD  C6A  N6A   single    1.334  0.020  1.334
 NAD  C6A  N1A   aromatic  1.338  0.020  1.338
 NAD  N6A  H61A  single    0.860  0.020  1.020
 NAD  N6A  H62A  single    0.860  0.020  1.020
 NAD  N1A  C2A   aromatic  1.330  0.020  1.330
 NAD  C2A  N3A   aromatic  1.322  0.020  1.322
 NAD  C2A  H2A   single    0.930  0.020  1.080
 NAD  N3A  C4A   aromatic  1.330  0.020  1.330
 NAD  O3   PN    single    1.633  0.020  1.633
 NAD  PN   O1N   deloc     1.506  0.020  1.506
 NAD  PN   O2N   deloc     1.495  0.020  1.495
 NAD  PN   O5D   single    1.637  0.020  1.637
 NAD  O5D  C5D   single    1.410  0.020  1.410
 NAD  C5D  C4D   single    1.511  0.020  1.511
 NAD  C5D  H51N  single    0.970  0.020  1.090
 NAD  C5D  H52N  single    0.970  0.020  1.090
 NAD  C4D  O4D   single    1.445  0.020  1.445
 NAD  C4D  C3D   single    1.531  0.020  1.531
 NAD  C4D  H4D   single    0.970  0.020  1.090
 NAD  O4D  C1D   single    1.376  0.020  1.376
 NAD  C3D  O3D   single    1.405  0.020  1.405
 NAD  C3D  C2D   single    1.531  0.020  1.531
 NAD  C3D  H3D   single    0.970  0.020  1.090
 NAD  O3D  HO3N  single    0.850  0.020  0.980
 NAD  C2D  O2D   single    1.393  0.020  1.393
 NAD  C2D  C1D   single    1.528  0.020  1.528
 NAD  C2D  H2D   single    0.970  0.020  1.090
 NAD  O2D  HO2N  single    0.850  0.020  0.980
 NAD  C1D  N1N   single    1.481  0.020  1.481
 NAD  C1D  H1D   single    0.970  0.020  1.090
 NAD  N1N  C2N   aromatic  1.341  0.020  1.341
 NAD  N1N  C6N   aromatic  1.342  0.020  1.342
 NAD  C2N  C3N   aromatic  1.381  0.020  1.381
 NAD  C2N  H2N   single    0.930  0.020  1.080
 NAD  C3N  C7N   single    1.505  0.020  1.505
 NAD  C3N  C4N   aromatic  1.390  0.020  1.390
 NAD  C7N  O7N   double    1.223  0.020  1.223
 NAD  C7N  N7N   single    1.328  0.020  1.328
 NAD  N7N  H71N  single    0.860  0.020  1.020
 NAD  N7N  H72N  single    0.860  0.020  1.020
 NAD  C4N  C5N   aromatic  1.384  0.020  1.384
 NAD  C4N  H4N   single    0.930  0.020  1.080
 NAD  C5N  C6N   aromatic  1.373  0.020  1.373
 NAD  C5N  H5N   single    0.930  0.020  1.080
 NAD  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
 NAD  O3    PA   O5B   101.67  3.000
 NAD  O3    PA   O2A   110.52  3.000
 NAD  O5B   PA   O2A   105.67  3.000
 NAD  O3    PA   O1A   104.48  3.000
 NAD  O5B   PA   O1A   109.98  3.000
 NAD  O2A   PA   O1A   122.64  3.000
 NAD  C5B   O5B  PA    120.42  3.000
 NAD  H52A  C5B  H51A  106.98  3.000
 NAD  H52A  C5B  C4B   109.94  3.000
 NAD  H51A  C5B  C4B   109.26  3.000
 NAD  H52A  C5B  O5B   112.33  3.000
 NAD  H51A  C5B  O5B   108.85  3.000
 NAD  C4B   C5B  O5B   109.41  3.000
 NAD  H4B   C4B  C3B   110.43  3.000
 NAD  H4B   C4B  O4B   108.64  3.000
 NAD  C3B   C4B  O4B   105.96  3.000
 NAD  H4B   C4B  C5B   109.10  3.000
 NAD  C3B   C4B  C5B   114.14  3.000
 NAD  O4B   C4B  C5B   108.38  3.000
 NAD  C1B   O4B  C4B   110.40  3.000
 NAD  H3B   C3B  C2B   111.58  3.000
 NAD  H3B   C3B  O3B   112.05  3.000
 NAD  C2B   C3B  O3B   111.39  3.000
 NAD  H3B   C3B  C4B   112.14  3.000
 NAD  C2B   C3B  C4B   101.01  3.000
 NAD  O3B   C3B  C4B   108.12  3.000
 NAD  HO3A  O3B  C3B   108.43  3.000
 NAD  H2B   C2B  C1B   109.76  3.000
 NAD  H2B   C2B  O2B   111.47  3.000
 NAD  C1B   C2B  O2B   113.98  3.000
 NAD  H2B   C2B  C3B   108.32  3.000
 NAD  C1B   C2B  C3B   100.88  3.000
 NAD  O2B   C2B  C3B   111.85  3.000
 NAD  HO2A  O2B  C2B   109.40  3.000
 NAD  H1B   C1B  N9A   106.12  3.000
 NAD  H1B   C1B  C2B   109.96  3.000
 NAD  N9A   C1B  C2B   114.24  3.000
 NAD  H1B   C1B  O4B   111.49  3.000
 NAD  N9A   C1B  O4B   109.43  3.000
 NAD  C2B   C1B  O4B   105.72  3.000
 NAD  C4A   N9A  C8A   106.11  3.000
 NAD  C4A   N9A  C1B   126.46  3.000
 NAD  C8A   N9A  C1B   127.40  3.000
 NAD  H8A   C8A  N7A   124.68  3.000
 NAD  H8A   C8A  N9A   121.83  3.000
 NAD  N7A   C8A  N9A   113.49  3.000
 NAD  C5A   N7A  C8A   104.39  3.000
 NAD  C4A   C5A  C6A   116.30  3.000
 NAD  C4A   C5A  N7A   110.81  3.000
 NAD  C6A   C5A  N7A   132.88  3.000
 NAD  N1A   C6A  N6A   119.35  3.000
 NAD  N1A   C6A  C5A   117.89  3.000
 NAD  N6A   C6A  C5A   122.75  3.000
 NAD  H62A  N6A  H61A  118.03  3.000
 NAD  H62A  N6A  C6A   120.82  3.000
 NAD  H61A  N6A  C6A   119.98  3.000
 NAD  C2A   N1A  C6A   119.17  3.000
 NAD  H2A   C2A  N3A   116.12  3.000
 NAD  H2A   C2A  N1A   115.45  3.000
 NAD  N3A   C2A  N1A   128.43  3.000
 NAD  C4A   N3A  C2A   111.69  3.000
 NAD  N3A   C4A  C5A   126.51  3.000
 NAD  N3A   C4A  N9A   128.29  3.000
 NAD  C5A   C4A  N9A   105.20  3.000
 NAD  PN    O3   PA    126.50  3.000
 NAD  O5D   PN   O2N   110.54  3.000
 NAD  O5D   PN   O1N   105.23  3.000
 NAD  O2N   PN   O1N   120.02  3.000
 NAD  O5D   PN   O3     98.00  3.000
 NAD  O2N   PN   O3    111.12  3.000
 NAD  O1N   PN   O3    109.54  3.000
 NAD  C5D   O5D  PN    121.30  3.000
 NAD  H52N  C5D  H51N  107.37  3.000
 NAD  H52N  C5D  C4D   109.52  3.000
 NAD  H51N  C5D  C4D   107.59  3.000
 NAD  H52N  C5D  O5D   112.25  3.000
 NAD  H51N  C5D  O5D   109.21  3.000
 NAD  C4D   C5D  O5D   110.74  3.000
 NAD  H4D   C4D  C3D   109.65  3.000
 NAD  H4D   C4D  O4D   108.39  3.000
 NAD  C3D   C4D  O4D   106.07  3.000
 NAD  H4D   C4D  C5D   107.64  3.000
 NAD  C3D   C4D  C5D   114.56  3.000
 NAD  O4D   C4D  C5D   110.41  3.000
 NAD  C1D   O4D  C4D   109.56  3.000
 NAD  H3D   C3D  C2D   111.82  3.000
 NAD  H3D   C3D  O3D   111.66  3.000
 NAD  C2D   C3D  O3D   110.66  3.000
 NAD  H3D   C3D  C4D   111.81  3.000
 NAD  C2D   C3D  C4D   102.17  3.000
 NAD  O3D   C3D  C4D   108.31  3.000
 NAD  HO3N  O3D  C3D   108.02  3.000
 NAD  H2D   C2D  C1D   108.76  3.000
 NAD  H2D   C2D  O2D   112.39  3.000
 NAD  C1D   C2D  O2D   110.62  3.000
 NAD  H2D   C2D  C3D   109.46  3.000
 NAD  C1D   C2D  C3D    99.72  3.000
 NAD  O2D   C2D  C3D   115.06  3.000
 NAD  HO2N  O2D  C2D   109.17  3.000
 NAD  H1D   C1D  N1N   105.52  3.000
 NAD  H1D   C1D  C2D   111.31  3.000
 NAD  N1N   C1D  C2D   110.95  3.000
 NAD  H1D   C1D  O4D   112.46  3.000
 NAD  N1N   C1D  O4D   110.88  3.000
 NAD  C2D   C1D  O4D   105.82  3.000
 NAD  C6N   N1N  C2N   121.78  3.000
 NAD  C6N   N1N  C1D   116.14  3.000
 NAD  C2N   N1N  C1D   121.89  3.000
 NAD  H2N   C2N  C3N   122.74  3.000
 NAD  H2N   C2N  N1N   117.24  3.000
 NAD  C3N   C2N  N1N   119.94  3.000
 NAD  C4N   C3N  C7N   118.46  3.000
 NAD  C4N   C3N  C2N   119.04  3.000
 NAD  C7N   C3N  C2N   122.45  3.000
 NAD  N7N   C7N  O7N   125.54  3.000
 NAD  N7N   C7N  C3N   115.68  3.000
 NAD  O7N   C7N  C3N   118.76  3.000
 NAD  H72N  N7N  H71N  117.22  3.000
 NAD  H72N  N7N  C7N   118.40  3.000
 NAD  H71N  N7N  C7N   124.32  3.000
 NAD  H4N   C4N  C5N   120.16  3.000
 NAD  H4N   C4N  C3N   120.17  3.000
 NAD  C5N   C4N  C3N   119.68  3.000
 NAD  H5N   C5N  C6N   119.28  3.000
 NAD  H5N   C5N  C4N   121.71  3.000
 NAD  C6N   C5N  C4N   119.01  3.000
 NAD  H6N   C6N  C5N   122.29  3.000
 NAD  H6N   C6N  N1N   117.18  3.000
 NAD  C5N   C6N  N1N   120.53  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
 NAD  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NAD  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NAD  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NAD  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NAD  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NAD  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NAD  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NAD  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NAD  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NAD  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NAD  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NAD  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NAD  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NAD  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NAD  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NAD  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NAD  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NAD  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NAD  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NAD  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NAD  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NAD  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NAD  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NAD  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 NAD  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 NAD  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 NAD  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 NAD  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 NAD  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 NAD  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 NAD  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 NAD  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NAD  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 NAD  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 NAD  CONST_35  H2A   C2A  N1A  C6A   180.00   0.0  0
 NAD  CONST_36  H2N   C2N  N1N  C1D     0.00   0.0  0
 NAD  CONST_37  H6N   C6N  N1N  C1D     0.00   0.0  0
 NAD  CONST_38  H5N   C5N  C6N  N1N   180.00   0.0  0
 NAD  CONST_39  H4N   C4N  C3N  C2N   180.00   0.0  0
 NAD  CONST_40  H61A  N6A  C6A  C5A   180.00   0.0  0
 NAD  CONST_41  H62A  N6A  C6A  C5A     0.00   0.0  0
 NAD  CONST_42  H71N  N7N  C7N  C3N     0.00   0.0  0
 NAD  CONST_43  H72N  N7N  C7N  C3N   180.00   0.0  0
 NAD  Var_01    O7N   C7N  C3N  C2N  -140.42  30.0  2
 NAD  Var_02    C4B   C5B  O5B  PA    123.66  30.0  3
 NAD  Var_03    C4D   C5D  O5D  PN    114.55  30.0  3
 NAD  Var_04    O1N   PN   O3   PA     90.27  30.0  3
 NAD  Var_05    O3    PA   O5B  C5B    55.90  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
 NAD  chir_02  C4B  C5B  O4B  C3B  negativ
 NAD  chir_03  C3B  O3B  C4B  C2B  positiv
 NAD  chir_04  C2B  O2B  C3B  C1B  positiv
 NAD  chir_05  C1B  O4B  N9A  C2B  negativ
 NAD  chir_06  C4D  C5D  O4D  C3D  negativ
 NAD  chir_07  C3D  O3D  C4D  C2D  positiv
 NAD  chir_08  C2D  O2D  C3D  C1D  positiv
 NAD  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
 NAD  plan-1  C6A   0.020
 NAD  plan-1  N6A   0.020
 NAD  plan-1  H61A  0.020
 NAD  plan-1  H62A  0.020
 NAD  plan-2  C1D   0.020
 NAD  plan-2  N1N   0.020
 NAD  plan-2  C2N   0.020
 NAD  plan-2  C3N   0.020
 NAD  plan-2  C7N   0.020
 NAD  plan-2  C4N   0.020
 NAD  plan-2  C5N   0.020
 NAD  plan-2  C6N   0.020
 NAD  plan-2  H2N   0.020
 NAD  plan-2  H4N   0.020
 NAD  plan-2  H5N   0.020
 NAD  plan-2  H6N   0.020
 NAD  plan-3  C1B   0.020
 NAD  plan-3  N9A   0.020
 NAD  plan-3  C8A   0.020
 NAD  plan-3  N7A   0.020
 NAD  plan-3  C5A   0.020
 NAD  plan-3  C6A   0.020
 NAD  plan-3  N6A   0.020
 NAD  plan-3  N1A   0.020
 NAD  plan-3  C2A   0.020
 NAD  plan-3  N3A   0.020
 NAD  plan-3  C4A   0.020
 NAD  plan-3  H8A   0.020
 NAD  plan-3  H2A   0.020
 NAD  plan-4  C3N   0.020
 NAD  plan-4  C7N   0.020
 NAD  plan-4  O7N   0.020
 NAD  plan-4  N7N   0.020
 NAD  plan-4  H71N  0.020
 NAD  plan-4  H72N  0.020

