# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 20:27:34 2020
#   Inital geometry file: a 166 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-hydroxypurin-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(O)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
 NHD  NHD  '[(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-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate'  ligand  69  44  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NHD
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
 NHD  PA    P  P      0   1.393   0.0211   2.3516   1.2234
 NHD  O1A   O  O      0  -0.779   1.2596   3.0880   0.8150
 NHD  O2A   O  OP    -1  -0.782  -0.0056   1.5143   2.4674
 NHD  O5B   O  O2     0  -0.606  -1.1607   3.4901   1.3014
 NHD  C5B   C  CH2    0  -0.167  -2.3086   3.3305   2.1051
 NHD  C4B   C  CH1    0  -0.034  -3.5453   3.0294   1.2739
 NHD  O4B   O  O2     0  -0.475  -3.3689   1.8438   0.4998
 NHD  C3B   C  CH1    0  -0.030  -4.7639   2.7706   2.1514
 NHD  O3B   O  OH1    0  -0.669  -5.9229   3.0892   1.4247
 NHD  C2B   C  CH1    0  -0.057  -4.6508   1.2577   2.3611
 NHD  O2B   O  OH1    0  -0.654  -5.8452   0.6105   2.6829
 NHD  C1B   C  CH1    0   0.219  -4.1734   0.8088   0.9791
 NHD  N9A   N  NR5    0  -0.535  -3.4410  -0.4317   0.9893
 NHD  C8A   C  CR15   0   0.109  -2.2871  -0.7229   1.6687
 NHD  N7A   N  N      0  -0.449  -1.8809  -1.9449   1.5027
 NHD  C5A   C  CR56   0   0.018  -2.7951  -2.4933   0.6455
 NHD  C6A   C  CR6    0   0.444  -2.9393  -3.7449   0.0523
 NHD  O6A   O  OH1    0  -0.592  -2.0715  -4.7104   0.3043
 NHD  N1A   N  N      0  -0.473  -3.9506  -3.9693  -0.7689
 NHD  C2A   C  CR16   0   0.048  -4.8176  -2.9839  -1.0084
 NHD  N3A   N  N      0  -0.444  -4.7985  -1.7624  -0.5110
 NHD  C4A   C  CR56   0   0.504  -3.7711  -1.5615   0.3047
 NHD  O3    O  O2     0  -0.727  -0.5520   1.5091  -0.0593
 NHD  PN    P  P      0   1.387   0.0601   0.1811  -0.7792
 NHD  O1N   O  O      0  -0.762  -1.0710  -0.5444  -1.4309
 NHD  O2N   O  OP    -1  -0.780   1.0425  -0.5216   0.1048
 NHD  O5D   O  O2     0  -0.618   0.9145   0.9945  -1.9524
 NHD  C5D   C  CH2    0  -0.157   1.7617   0.2193  -2.7601
 NHD  C4D   C  CH1    0  -0.069   2.9140   1.0741  -3.2582
 NHD  O4D   O  O2     0  -0.479   3.6115   1.7288  -2.1860
 NHD  C3D   C  CH1    0  -0.009   3.9861   0.2425  -3.9386
 NHD  O3D   O  OH1    0  -0.662   4.7434   1.0769  -4.7689
 NHD  C2D   C  CH1    0  -0.070   4.8062  -0.2236  -2.7249
 NHD  O2D   O  OH1    0  -0.652   6.1425  -0.5168  -3.0024
 NHD  C1D   C  CH1    0   0.227   4.7146   1.0074  -1.8057
 NHD  N1N   N  NR6    1  -0.485   4.5906   0.6027  -0.3642
 NHD  C2N   C  CR16   0   0.103   5.5987  -0.1147   0.1579
 NHD  C3N   C  CR6    0  -0.166   5.5832  -0.4908   1.4783
 NHD  C7N   C  C      0   0.513   6.7462  -1.3023   1.9705
 NHD  O7N   O  O      0  -0.462   7.4445  -1.9096   1.1753
 NHD  N7N   N  NH2    0  -0.810   6.9362  -1.3068   3.2924
 NHD  C4N   C  CR16   0  -0.117   4.4832  -0.1275   2.2588
 NHD  C5N   C  CR16   0  -0.335   3.4580   0.6003   1.6956
 NHD  C6N   C  CR16   0   0.095   3.5360   0.9705   0.3668
 NHD  H51A  H  HCH2   0   0.213  -2.1547   2.5591   2.8654
 NHD  H52A  H  HCH2   0   0.232  -2.4835   4.2716   2.6352
 NHD  H4B   H  HCH1   0   0.256  -3.7283   3.8620   0.5874
 NHD  H3B   H  HCH1   0   0.250  -4.7145   3.3246   3.0985
 NHD  HO3A  H  HOH1   0   0.449  -6.6628   2.6155   1.8222
 NHD  H2B   H  HCH1   0   0.248  -3.8721   1.0598   3.1097
 NHD  HO2A  H  HOH1   0   0.469  -5.9933   0.6836   3.6312
 NHD  H1B   H  HCH1   0   0.254  -5.0361   0.6391   0.3247
 NHD  H8A   H  HCR5   0   0.299  -1.7633   0.0179   2.2565
 NHD  H6A   H  HOH1   0   0.481  -2.3221  -5.5014  -0.1933
 NHD  H2A   H  HCR6   0   0.259  -5.6280  -3.2207  -1.6880
 NHD  H51N  H  HCH2   0   0.233   1.2344  -0.1639  -3.6423
 NHD  H52N  H  HCH2   0   0.206   2.1391  -0.6545  -2.2153
 NHD  H4D   H  HCH1   0   0.279   2.5323   1.8638  -3.9090
 NHD  H3D   H  HCH1   0   0.259   3.5640  -0.6125  -4.4824
 NHD  HO3N  H  HOH1   0   0.453   5.5757   0.6328  -4.9675
 NHD  H2D   H  HCH1   0   0.274   4.2986  -1.0753  -2.2571
 NHD  HO2N  H  HOH1   0   0.476   6.2176  -1.4486  -3.2324
 NHD  H1D   H  HCH1   0   0.308   5.6202   1.6193  -1.8523
 NHD  H2N   H  HCR6   0   0.344   6.4158  -0.3688  -0.5026
 NHD  H71N  H  HNH2   0   0.417   7.7163  -1.8145   3.6786
 NHD  H72N  H  HNH2   0   0.423   6.4490  -0.6876   3.9174
 NHD  H4N   H  HCR6   0   0.301   4.4130  -0.4230   3.2971
 NHD  H5N   H  HCR6   0   0.309   2.5802   0.8829   2.2569
 NHD  H6N   H  HCR6   0   0.353   2.7774   1.5783  -0.0979

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
 NHD  PA   O1A   deloc     1.498  0.020  1.498
 NHD  PA   O2A   deloc     1.500  0.020  1.500
 NHD  PA   O5B   single    1.643  0.020  1.643
 NHD  PA   O3    single    1.638  0.020  1.638
 NHD  O5B  C5B   single    1.410  0.020  1.410
 NHD  C5B  C4B   single    1.520  0.020  1.520
 NHD  C5B  H51A  single    0.970  0.020  1.090
 NHD  C5B  H52A  single    0.970  0.020  1.090
 NHD  C4B  O4B   single    1.427  0.020  1.427
 NHD  C4B  C3B   single    1.524  0.020  1.524
 NHD  C4B  H4B   single    0.970  0.020  1.090
 NHD  O4B  C1B   single    1.396  0.020  1.396
 NHD  C3B  O3B   single    1.405  0.020  1.405
 NHD  C3B  C2B   single    1.532  0.020  1.532
 NHD  C3B  H3B   single    0.970  0.020  1.090
 NHD  O3B  HO3A  single    0.850  0.020  0.980
 NHD  C2B  O2B   single    1.396  0.020  1.396
 NHD  C2B  C1B   single    1.529  0.020  1.529
 NHD  C2B  H2B   single    0.970  0.020  1.090
 NHD  O2B  HO2A  single    0.850  0.020  0.980
 NHD  C1B  N9A   single    1.441  0.020  1.441
 NHD  C1B  H1B   single    0.970  0.020  1.090
 NHD  N9A  C8A   aromatic  1.370  0.020  1.370
 NHD  N9A  C4A   aromatic  1.362  0.020  1.362
 NHD  C8A  N7A   aromatic  1.298  0.020  1.298
 NHD  C8A  H8A   single    0.930  0.020  1.080
 NHD  N7A  C5A   aromatic  1.368  0.020  1.368
 NHD  C5A  C6A   aromatic  1.393  0.020  1.393
 NHD  C5A  C4A   aromatic  1.392  0.020  1.392
 NHD  C6A  O6A   single    1.322  0.020  1.322
 NHD  C6A  N1A   aromatic  1.322  0.020  1.322
 NHD  O6A  H6A   single    0.850  0.020  0.980
 NHD  N1A  C2A   aromatic  1.334  0.020  1.334
 NHD  C2A  N3A   aromatic  1.319  0.020  1.319
 NHD  C2A  H2A   single    0.930  0.020  1.080
 NHD  N3A  C4A   aromatic  1.327  0.020  1.327
 NHD  O3   PN    single    1.630  0.020  1.630
 NHD  PN   O1N   deloc     1.493  0.020  1.493
 NHD  PN   O2N   deloc     1.497  0.020  1.497
 NHD  PN   O5D   single    1.664  0.020  1.664
 NHD  O5D  C5D   single    1.404  0.020  1.404
 NHD  C5D  C4D   single    1.519  0.020  1.519
 NHD  C5D  H51N  single    0.970  0.020  1.090
 NHD  C5D  H52N  single    0.970  0.020  1.090
 NHD  C4D  O4D   single    1.437  0.020  1.437
 NHD  C4D  C3D   single    1.518  0.020  1.518
 NHD  C4D  H4D   single    0.970  0.020  1.090
 NHD  O4D  C1D   single    1.372  0.020  1.372
 NHD  C3D  O3D   single    1.400  0.020  1.400
 NHD  C3D  C2D   single    1.537  0.020  1.537
 NHD  C3D  H3D   single    0.970  0.020  1.090
 NHD  O3D  HO3N  single    0.850  0.020  0.980
 NHD  C2D  O2D   single    1.396  0.020  1.396
 NHD  C2D  C1D   single    1.539  0.020  1.539
 NHD  C2D  H2D   single    0.970  0.020  1.090
 NHD  O2D  HO2N  single    0.850  0.020  0.980
 NHD  C1D  N1N   single    1.502  0.020  1.502
 NHD  C1D  H1D   single    0.970  0.020  1.090
 NHD  N1N  C2N   aromatic  1.343  0.020  1.343
 NHD  N1N  C6N   aromatic  1.335  0.020  1.335
 NHD  C2N  C3N   aromatic  1.373  0.020  1.373
 NHD  C2N  H2N   single    0.930  0.020  1.080
 NHD  C3N  C7N   single    1.501  0.020  1.501
 NHD  C3N  C4N   aromatic  1.397  0.020  1.397
 NHD  C7N  O7N   double    1.220  0.020  1.220
 NHD  C7N  N7N   single    1.335  0.020  1.335
 NHD  N7N  H71N  single    0.860  0.020  1.020
 NHD  N7N  H72N  single    0.860  0.020  1.020
 NHD  C4N  C5N   aromatic  1.378  0.020  1.378
 NHD  C4N  H4N   single    0.930  0.020  1.080
 NHD  C5N  C6N   aromatic  1.382  0.020  1.382
 NHD  C5N  H5N   single    0.930  0.020  1.080
 NHD  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
 NHD  O3    PA   O5B    98.16  3.000
 NHD  O3    PA   O2A   110.87  3.000
 NHD  O5B   PA   O2A   109.55  3.000
 NHD  O3    PA   O1A   109.19  3.000
 NHD  O5B   PA   O1A   105.49  3.000
 NHD  O2A   PA   O1A   121.03  3.000
 NHD  C5B   O5B  PA    122.28  3.000
 NHD  H52A  C5B  H51A  107.00  3.000
 NHD  H52A  C5B  C4B   107.77  3.000
 NHD  H51A  C5B  C4B   110.78  3.000
 NHD  H52A  C5B  O5B   107.99  3.000
 NHD  H51A  C5B  O5B   111.18  3.000
 NHD  C4B   C5B  O5B   111.90  3.000
 NHD  H4B   C4B  C3B   110.90  3.000
 NHD  H4B   C4B  O4B   108.21  3.000
 NHD  C3B   C4B  O4B   105.68  3.000
 NHD  H4B   C4B  C5B   109.16  3.000
 NHD  C3B   C4B  C5B   111.68  3.000
 NHD  O4B   C4B  C5B   111.14  3.000
 NHD  C1B   O4B  C4B   111.01  3.000
 NHD  H3B   C3B  C2B   112.14  3.000
 NHD  H3B   C3B  O3B   111.64  3.000
 NHD  C2B   C3B  O3B   110.85  3.000
 NHD  H3B   C3B  C4B   112.02  3.000
 NHD  C2B   C3B  C4B   100.81  3.000
 NHD  O3B   C3B  C4B   108.87  3.000
 NHD  HO3A  O3B  C3B   107.96  3.000
 NHD  H2B   C2B  C1B   109.98  3.000
 NHD  H2B   C2B  O2B   111.46  3.000
 NHD  C1B   C2B  O2B   109.83  3.000
 NHD  H2B   C2B  C3B   108.89  3.000
 NHD  C1B   C2B  C3B   100.91  3.000
 NHD  O2B   C2B  C3B   115.23  3.000
 NHD  HO2A  O2B  C2B   108.88  3.000
 NHD  H1B   C1B  N9A   105.72  3.000
 NHD  H1B   C1B  C2B   109.83  3.000
 NHD  N9A   C1B  C2B   113.90  3.000
 NHD  H1B   C1B  O4B   111.31  3.000
 NHD  N9A   C1B  O4B   110.36  3.000
 NHD  C2B   C1B  O4B   105.82  3.000
 NHD  C4A   N9A  C8A   106.09  3.000
 NHD  C4A   N9A  C1B   125.99  3.000
 NHD  C8A   N9A  C1B   127.92  3.000
 NHD  H8A   C8A  N7A   124.26  3.000
 NHD  H8A   C8A  N9A   122.14  3.000
 NHD  N7A   C8A  N9A   113.58  3.000
 NHD  C5A   N7A  C8A   104.37  3.000
 NHD  C4A   C5A  C6A   115.14  3.000
 NHD  C4A   C5A  N7A   110.72  3.000
 NHD  C6A   C5A  N7A   134.14  3.000
 NHD  N1A   C6A  O6A   119.77  3.000
 NHD  N1A   C6A  C5A   119.76  3.000
 NHD  O6A   C6A  C5A   120.47  3.000
 NHD  H6A   O6A  C6A   109.20  3.000
 NHD  C2A   N1A  C6A   118.90  3.000
 NHD  H2A   C2A  N3A   116.72  3.000
 NHD  H2A   C2A  N1A   115.92  3.000
 NHD  N3A   C2A  N1A   127.36  3.000
 NHD  C4A   N3A  C2A   112.53  3.000
 NHD  N3A   C4A  C5A   126.30  3.000
 NHD  N3A   C4A  N9A   128.49  3.000
 NHD  C5A   C4A  N9A   105.21  3.000
 NHD  PN    O3   PA    129.31  3.000
 NHD  O5D   PN   O2N   108.00  3.000
 NHD  O5D   PN   O1N   108.59  3.000
 NHD  O2N   PN   O1N   121.78  3.000
 NHD  O5D   PN   O3     96.08  3.000
 NHD  O2N   PN   O3    111.60  3.000
 NHD  O1N   PN   O3    107.71  3.000
 NHD  C5D   O5D  PN    116.46  3.000
 NHD  H52N  C5D  H51N  106.66  3.000
 NHD  H52N  C5D  C4D   110.51  3.000
 NHD  H51N  C5D  C4D   107.32  3.000
 NHD  H52N  C5D  O5D   111.21  3.000
 NHD  H51N  C5D  O5D   111.43  3.000
 NHD  C4D   C5D  O5D   109.62  3.000
 NHD  H4D   C4D  C3D   112.08  3.000
 NHD  H4D   C4D  O4D   106.55  3.000
 NHD  C3D   C4D  O4D   103.96  3.000
 NHD  H4D   C4D  C5D   109.71  3.000
 NHD  C3D   C4D  C5D   112.00  3.000
 NHD  O4D   C4D  C5D   112.33  3.000
 NHD  C1D   O4D  C4D   110.95  3.000
 NHD  H3D   C3D  C2D   111.10  3.000
 NHD  H3D   C3D  O3D   112.24  3.000
 NHD  C2D   C3D  O3D   111.13  3.000
 NHD  H3D   C3D  C4D   112.16  3.000
 NHD  C2D   C3D  C4D   100.90  3.000
 NHD  O3D   C3D  C4D   108.75  3.000
 NHD  HO3N  O3D  C3D   108.34  3.000
 NHD  H2D   C2D  C1D   109.81  3.000
 NHD  H2D   C2D  O2D   111.39  3.000
 NHD  C1D   C2D  O2D   110.10  3.000
 NHD  H2D   C2D  C3D   109.00  3.000
 NHD  C1D   C2D  C3D   101.38  3.000
 NHD  O2D   C2D  C3D   114.68  3.000
 NHD  HO2N  O2D  C2D   109.00  3.000
 NHD  H1D   C1D  N1N   105.06  3.000
 NHD  H1D   C1D  C2D   111.88  3.000
 NHD  N1N   C1D  C2D   111.26  3.000
 NHD  H1D   C1D  O4D   111.09  3.000
 NHD  N1N   C1D  O4D   109.95  3.000
 NHD  C2D   C1D  O4D   107.63  3.000
 NHD  C6N   N1N  C2N   121.83  3.000
 NHD  C6N   N1N  C1D   121.10  3.000
 NHD  C2N   N1N  C1D   117.06  3.000
 NHD  H2N   C2N  C3N   122.13  3.000
 NHD  H2N   C2N  N1N   117.10  3.000
 NHD  C3N   C2N  N1N   120.78  3.000
 NHD  C4N   C3N  C7N   124.57  3.000
 NHD  C4N   C3N  C2N   118.36  3.000
 NHD  C7N   C3N  C2N   117.05  3.000
 NHD  N7N   C7N  O7N   124.20  3.000
 NHD  N7N   C7N  C3N   115.89  3.000
 NHD  O7N   C7N  C3N   119.91  3.000
 NHD  H72N  N7N  H71N  116.55  3.000
 NHD  H72N  N7N  C7N   122.97  3.000
 NHD  H71N  N7N  C7N   119.42  3.000
 NHD  H4N   C4N  C5N   119.24  3.000
 NHD  H4N   C4N  C3N   121.09  3.000
 NHD  C5N   C4N  C3N   119.67  3.000
 NHD  H5N   C5N  C6N   118.41  3.000
 NHD  H5N   C5N  C4N   122.06  3.000
 NHD  C6N   C5N  C4N   119.52  3.000
 NHD  H6N   C6N  C5N   121.75  3.000
 NHD  H6N   C6N  N1N   118.39  3.000
 NHD  C5N   C6N  N1N   119.84  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
 NHD  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 NHD  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 NHD  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 NHD  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 NHD  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 NHD  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 NHD  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 NHD  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 NHD  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 NHD  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 NHD  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 NHD  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 NHD  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 NHD  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 NHD  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 NHD  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 NHD  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 NHD  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 NHD  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 NHD  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 NHD  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 NHD  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 NHD  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 NHD  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 NHD  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 NHD  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 NHD  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 NHD  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 NHD  CONST_29  O6A   C6A  C5A  N7A     0.00   0.0  0
 NHD  CONST_30  C4A   C5A  C6A  O6A   180.00   0.0  0
 NHD  CONST_31  C2A   N1A  C6A  O6A   180.00   0.0  0
 NHD  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 NHD  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 NHD  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 NHD  CONST_35  H2A   C2A  N1A  C6A   180.00   0.0  0
 NHD  CONST_36  H2N   C2N  N1N  C1D     0.00   0.0  0
 NHD  CONST_37  H6N   C6N  N1N  C1D     0.00   0.0  0
 NHD  CONST_38  H5N   C5N  C6N  N1N   180.00   0.0  0
 NHD  CONST_39  H4N   C4N  C3N  C2N   180.00   0.0  0
 NHD  CONST_40  H71N  N7N  C7N  C3N   180.00   0.0  0
 NHD  CONST_41  H72N  N7N  C7N  C3N     0.00   0.0  0
 NHD  Var_01    O7N   C7N  C3N  C2N   -20.38  30.0  2
 NHD  Var_02    C4B   C5B  O5B  PA   -106.50  30.0  3
 NHD  Var_03    C4D   C5D  O5D  PN   -152.28  30.0  3
 NHD  Var_04    O1N   PN   O3   PA    154.23  30.0  3
 NHD  Var_05    O3    PA   O5B  C5B    91.88  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
 NHD  chir_02  C4B  C5B  O4B  C3B  negativ
 NHD  chir_03  C3B  O3B  C4B  C2B  positiv
 NHD  chir_04  C2B  O2B  C3B  C1B  positiv
 NHD  chir_05  C1B  O4B  N9A  C2B  negativ
 NHD  chir_06  C4D  C5D  O4D  C3D  negativ
 NHD  chir_07  C3D  O3D  C4D  C2D  positiv
 NHD  chir_08  C2D  O2D  C3D  C1D  positiv
 NHD  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
 NHD  plan-1  C1D   0.020
 NHD  plan-1  N1N   0.020
 NHD  plan-1  C2N   0.020
 NHD  plan-1  C3N   0.020
 NHD  plan-1  C7N   0.020
 NHD  plan-1  C4N   0.020
 NHD  plan-1  C5N   0.020
 NHD  plan-1  C6N   0.020
 NHD  plan-1  H2N   0.020
 NHD  plan-1  H4N   0.020
 NHD  plan-1  H5N   0.020
 NHD  plan-1  H6N   0.020
 NHD  plan-2  C1B   0.020
 NHD  plan-2  N9A   0.020
 NHD  plan-2  C8A   0.020
 NHD  plan-2  N7A   0.020
 NHD  plan-2  C5A   0.020
 NHD  plan-2  C6A   0.020
 NHD  plan-2  O6A   0.020
 NHD  plan-2  N1A   0.020
 NHD  plan-2  C2A   0.020
 NHD  plan-2  N3A   0.020
 NHD  plan-2  C4A   0.020
 NHD  plan-2  H8A   0.020
 NHD  plan-2  H2A   0.020
 NHD  plan-3  C3N   0.020
 NHD  plan-3  C7N   0.020
 NHD  plan-3  O7N   0.020
 NHD  plan-3  N7N   0.020
 NHD  plan-3  H71N  0.020
 NHD  plan-3  H72N  0.020

