# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 12:09:47 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)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
 SND  SND  '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate'  ligand  70  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SND
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
 SND  PA    P  P      0   1.368  -0.0101   0.3206  -1.8930
 SND  O1A   O  O      0  -0.782  -0.5163   0.8213  -3.2087
 SND  O2A   O  OP    -1  -0.774  -0.5121   0.9242  -0.6150
 SND  O5B   O  O2     0  -0.602   1.6371   0.3348  -1.9073
 SND  C5B   C  CH2    0  -0.193   2.2938   1.5803  -1.9322
 SND  C4B   C  CH1    0  -0.045   2.5028   2.1554  -0.5360
 SND  O4B   O  O2     0  -0.490   3.0289   1.1679   0.3568
 SND  C3B   C  CH1    0  -0.018   3.5296   3.2750  -0.5428
 SND  O3B   O  OH1    0  -0.669   3.3125   4.1001   0.5721
 SND  C2B   C  CH1    0  -0.055   4.8272   2.4764  -0.3858
 SND  O2B   O  OH1    0  -0.652   5.8964   3.1947   0.1538
 SND  C1B   C  CH1    0   0.225   4.3877   1.3756   0.5856
 SND  N9A   N  NR5    0  -0.539   5.0929   0.1241   0.3974
 SND  C8A   C  CR15   0   0.101   4.8099  -0.8603  -0.5101
 SND  N7A   N  N      0  -0.452   5.6501  -1.8529  -0.4712
 SND  C5A   C  CR56   0  -0.009   6.5391  -1.5087   0.5131
 SND  C6A   C  CR6    0   0.454   7.6692  -2.1521   1.0501
 SND  N6A   N  NH2    0  -0.817   8.1121  -3.3281   0.5984
 SND  N1A   N  N      0  -0.474   8.3242  -1.5429   2.0441
 SND  C2A   C  CR16   0   0.040   7.8861  -0.3646   2.4820
 SND  N3A   N  N      0  -0.452   6.8499   0.3368   2.0582
 SND  C4A   C  CR56   0   0.488   6.2080  -0.2822   1.0696
 SND  O3    O  O2     0  -0.729  -0.0744  -1.3185  -1.8189
 SND  PN    P  P      0   1.363  -1.4164  -2.2387  -1.6513
 SND  O1N   O  O      0  -0.775  -2.6151  -1.5552  -2.2292
 SND  O2N   O  OP    -1  -0.781  -1.0417  -3.6238  -2.0696
 SND  O5D   O  O2     0  -0.617  -1.5060  -2.1733  -0.0031
 SND  C5D   C  CH2    0  -0.160  -2.6449  -2.7436   0.5937
 SND  C4D   C  CH1    0  -0.072  -2.8868  -2.0928   1.9437
 SND  O4D   O  O2     0  -0.476  -3.0026  -0.6643   1.8484
 SND  C3D   C  CH1    0  -0.004  -4.2067  -2.5246   2.5581
 SND  O3D   O  OH1    0  -0.662  -4.1568  -2.2930   3.9375
 SND  C2D   C  CH1    0  -0.075  -5.1801  -1.5557   1.8688
 SND  O2D   O  OH1    0  -0.651  -6.3396  -1.2790   2.5956
 SND  C1D   C  CH1    0   0.225  -4.3171  -0.2857   1.7505
 SND  N1N   N  N      1  -0.484  -4.5559   0.4072   0.4379
 SND  C2N   C  C1     0   0.094  -5.8085   0.8141   0.1854
 SND  C3N   C  C      0  -0.056  -6.1171   1.4544  -0.9917
 SND  C7N   C  C      0   0.153  -7.5169   1.8930  -1.2300
 SND  S7N   S  S1     0  -0.307  -8.4911   2.3546   0.0316
 SND  N7N   N  NH2    0  -0.729  -7.9008   1.9046  -2.4914
 SND  C4N   C  C1     0  -0.117  -5.0866   1.6821  -1.9097
 SND  C5N   C  C1     0  -0.334  -3.8050   1.2721  -1.6129
 SND  C6N   C  C1     0   0.082  -3.5539   0.6286  -0.4169
 SND  H51A  H  HCH2   0   0.230   3.2553   1.4204  -2.4302
 SND  H52A  H  HCH2   0   0.238   1.7543   2.3229  -2.5325
 SND  H4B   H  HCH1   0   0.265   1.5447   2.4870  -0.1323
 SND  H3B   H  HCH1   0   0.251   3.5110   3.8451  -1.4817
 SND  HO3A  H  HOH1   0   0.449   4.1373   4.5621   0.7628
 SND  H2B   H  HCH1   0   0.250   5.0944   2.0261  -1.3499
 SND  HO2A  H  HOH1   0   0.469   6.3527   3.6523  -0.5594
 SND  H1B   H  HCH1   0   0.261   4.5804   1.6856   1.6186
 SND  H8A   H  HCR5   0   0.298   3.9503  -0.8031  -1.1605
 SND  H61A  H  HNH2   0   0.410   7.5878  -3.8467  -0.0842
 SND  H62A  H  HNH2   0   0.402   8.8638  -3.7981   1.0729
 SND  H2A   H  HCR6   0   0.250   8.4587   0.0724   3.2931
 SND  H51N  H  HCH2   0   0.210  -3.5257  -2.6342  -0.0507
 SND  H52N  H  HCH2   0   0.239  -2.5077  -3.8178   0.7647
 SND  H4D   H  HCH1   0   0.282  -2.0423  -2.2943   2.6065
 SND  H3D   H  HCH1   0   0.259  -4.4531  -3.5675   2.3210
 SND  HO3N  H  HOH1   0   0.453  -5.0617  -2.2470   4.2674
 SND  H2D   H  HCH1   0   0.276  -5.4170  -1.9402   0.8700
 SND  HO2N  H  HOH1   0   0.476  -7.0158  -1.9259   2.3678
 SND  H1D   H  HCH1   0   0.311  -4.5704   0.4548   2.5149
 SND  H2N   H  H      0   0.337  -6.5565   0.6215   0.9422
 SND  H71N  H  HNH2   0   0.435  -7.3345   1.5390  -3.2417
 SND  H72N  H  HNH2   0   0.427  -8.8271   2.2201  -2.7341
 SND  H4N   H  H      0   0.307  -5.2779   2.2027  -2.8386
 SND  H5N   H  H      0   0.308  -2.9815   1.4312  -2.2936
 SND  H6N   H  H      0   0.368  -2.5546   0.3321  -0.1358

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
 SND  PA   O1A   deloc     1.496  0.020  1.496
 SND  PA   O2A   deloc     1.500  0.020  1.500
 SND  PA   O5B   single    1.647  0.020  1.647
 SND  PA   O3    single    1.642  0.020  1.642
 SND  O5B  C5B   single    1.408  0.020  1.408
 SND  C5B  C4B   single    1.524  0.020  1.524
 SND  C5B  H51A  single    0.970  0.020  1.090
 SND  C5B  H52A  single    0.970  0.020  1.090
 SND  C4B  O4B   single    1.431  0.020  1.431
 SND  C4B  C3B   single    1.519  0.020  1.519
 SND  C4B  H4B   single    0.970  0.020  1.090
 SND  O4B  C1B   single    1.393  0.020  1.393
 SND  C3B  O3B   single    1.404  0.020  1.404
 SND  C3B  C2B   single    1.532  0.020  1.532
 SND  C3B  H3B   single    0.970  0.020  1.090
 SND  O3B  HO3A  single    0.850  0.020  0.980
 SND  C2B  O2B   single    1.397  0.020  1.397
 SND  C2B  C1B   single    1.533  0.020  1.533
 SND  C2B  H2B   single    0.970  0.020  1.090
 SND  O2B  HO2A  single    0.850  0.020  0.980
 SND  C1B  N9A   single    1.449  0.020  1.449
 SND  C1B  H1B   single    0.970  0.020  1.090
 SND  N9A  C8A   aromatic  1.368  0.020  1.368
 SND  N9A  C4A   aromatic  1.364  0.020  1.364
 SND  C8A  N7A   aromatic  1.301  0.020  1.301
 SND  C8A  H8A   single    0.930  0.020  1.080
 SND  N7A  C5A   aromatic  1.370  0.020  1.370
 SND  C5A  C6A   aromatic  1.407  0.020  1.407
 SND  C5A  C4A   aromatic  1.387  0.020  1.387
 SND  C6A  N6A   single    1.335  0.020  1.335
 SND  C6A  N1A   aromatic  1.337  0.020  1.337
 SND  N6A  H61A  single    0.860  0.020  1.020
 SND  N6A  H62A  single    0.860  0.020  1.020
 SND  N1A  C2A   aromatic  1.331  0.020  1.331
 SND  C2A  N3A   aromatic  1.321  0.020  1.321
 SND  C2A  H2A   single    0.930  0.020  1.080
 SND  N3A  C4A   aromatic  1.331  0.020  1.331
 SND  O3   PN    single    1.636  0.020  1.636
 SND  PN   O1N   deloc     1.496  0.020  1.496
 SND  PN   O2N   deloc     1.495  0.020  1.495
 SND  PN   O5D   single    1.652  0.020  1.652
 SND  O5D  C5D   single    1.407  0.020  1.407
 SND  C5D  C4D   single    1.518  0.020  1.518
 SND  C5D  H51N  single    0.970  0.020  1.090
 SND  C5D  H52N  single    0.970  0.020  1.090
 SND  C4D  O4D   single    1.436  0.020  1.436
 SND  C4D  C3D   single    1.519  0.020  1.519
 SND  C4D  H4D   single    0.970  0.020  1.090
 SND  O4D  C1D   single    1.371  0.020  1.371
 SND  C3D  O3D   single    1.400  0.020  1.400
 SND  C3D  C2D   single    1.537  0.020  1.537
 SND  C3D  H3D   single    0.970  0.020  1.090
 SND  O3D  HO3N  single    0.850  0.020  0.980
 SND  C2D  O2D   single    1.396  0.020  1.396
 SND  C2D  C1D   single    1.540  0.020  1.540
 SND  C2D  H2D   single    0.970  0.020  1.090
 SND  O2D  HO2N  single    0.850  0.020  0.980
 SND  C1D  N1N   single    1.503  0.020  1.503
 SND  C1D  H1D   single    0.970  0.020  1.090
 SND  N1N  C2N   aromatic  1.341  0.020  1.341
 SND  N1N  C6N   aromatic  1.336  0.020  1.336
 SND  C2N  C3N   aromatic  1.375  0.020  1.375
 SND  C2N  H2N   single    0.930  0.020  1.080
 SND  C3N  C7N   single    1.486  0.020  1.486
 SND  C3N  C4N   aromatic  1.399  0.020  1.399
 SND  C7N  S7N   double    1.659  0.020  1.659
 SND  C7N  N7N   single    1.319  0.020  1.319
 SND  N7N  H71N  single    0.860  0.020  1.020
 SND  N7N  H72N  single    0.860  0.020  1.020
 SND  C4N  C5N   aromatic  1.378  0.020  1.378
 SND  C4N  H4N   single    0.930  0.020  1.080
 SND  C5N  C6N   aromatic  1.381  0.020  1.381
 SND  C5N  H5N   single    0.930  0.020  1.080
 SND  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
 SND  O3    PA   O5B    92.76  3.000
 SND  O3    PA   O2A   110.50  3.000
 SND  O5B   PA   O2A   109.79  3.000
 SND  O3    PA   O1A   111.13  3.000
 SND  O5B   PA   O1A   109.14  3.000
 SND  O2A   PA   O1A   120.09  3.000
 SND  C5B   O5B  PA    118.30  3.000
 SND  H52A  C5B  H51A  106.38  3.000
 SND  H52A  C5B  C4B   108.26  3.000
 SND  H51A  C5B  C4B   110.58  3.000
 SND  H52A  C5B  O5B   112.28  3.000
 SND  H51A  C5B  O5B   106.76  3.000
 SND  C4B   C5B  O5B   112.42  3.000
 SND  H4B   C4B  C3B   111.78  3.000
 SND  H4B   C4B  O4B   107.56  3.000
 SND  C3B   C4B  O4B   105.23  3.000
 SND  H4B   C4B  C5B   109.45  3.000
 SND  C3B   C4B  C5B   111.50  3.000
 SND  O4B   C4B  C5B   111.19  3.000
 SND  C1B   O4B  C4B   110.98  3.000
 SND  H3B   C3B  C2B   111.87  3.000
 SND  H3B   C3B  O3B   111.78  3.000
 SND  C2B   C3B  O3B   110.86  3.000
 SND  H3B   C3B  C4B   112.02  3.000
 SND  C2B   C3B  C4B   100.83  3.000
 SND  O3B   C3B  C4B   108.97  3.000
 SND  HO3A  O3B  C3B   107.83  3.000
 SND  H2B   C2B  C1B   109.40  3.000
 SND  H2B   C2B  O2B   111.36  3.000
 SND  C1B   C2B  O2B   110.13  3.000
 SND  H2B   C2B  C3B   109.29  3.000
 SND  C1B   C2B  C3B   101.33  3.000
 SND  O2B   C2B  C3B   114.83  3.000
 SND  HO2A  O2B  C2B   108.74  3.000
 SND  H1B   C1B  N9A   106.34  3.000
 SND  H1B   C1B  C2B   110.12  3.000
 SND  N9A   C1B  C2B   113.48  3.000
 SND  H1B   C1B  O4B   111.63  3.000
 SND  N9A   C1B  O4B   108.94  3.000
 SND  C2B   C1B  O4B   106.41  3.000
 SND  C4A   N9A  C8A   106.35  3.000
 SND  C4A   N9A  C1B   126.25  3.000
 SND  C8A   N9A  C1B   127.37  3.000
 SND  H8A   C8A  N7A   124.94  3.000
 SND  H8A   C8A  N9A   121.74  3.000
 SND  N7A   C8A  N9A   113.29  3.000
 SND  C5A   N7A  C8A   104.41  3.000
 SND  C4A   C5A  C6A   116.30  3.000
 SND  C4A   C5A  N7A   110.82  3.000
 SND  C6A   C5A  N7A   132.88  3.000
 SND  N1A   C6A  N6A   119.35  3.000
 SND  N1A   C6A  C5A   117.96  3.000
 SND  N6A   C6A  C5A   122.68  3.000
 SND  H62A  N6A  H61A  117.99  3.000
 SND  H62A  N6A  C6A   120.00  3.000
 SND  H61A  N6A  C6A   120.74  3.000
 SND  C2A   N1A  C6A   119.11  3.000
 SND  H2A   C2A  N3A   116.10  3.000
 SND  H2A   C2A  N1A   115.39  3.000
 SND  N3A   C2A  N1A   128.51  3.000
 SND  C4A   N3A  C2A   111.68  3.000
 SND  N3A   C4A  C5A   126.44  3.000
 SND  N3A   C4A  N9A   128.43  3.000
 SND  C5A   C4A  N9A   105.13  3.000
 SND  PN    O3   PA    126.74  3.000
 SND  O5D   PN   O2N   109.24  3.000
 SND  O5D   PN   O1N   108.90  3.000
 SND  O2N   PN   O1N   121.08  3.000
 SND  O5D   PN   O3     97.15  3.000
 SND  O2N   PN   O3    106.67  3.000
 SND  O1N   PN   O3    111.15  3.000
 SND  C5D   O5D  PN    116.82  3.000
 SND  H52N  C5D  H51N  106.85  3.000
 SND  H52N  C5D  C4D   107.54  3.000
 SND  H51N  C5D  C4D   110.60  3.000
 SND  H52N  C5D  O5D   111.23  3.000
 SND  H51N  C5D  O5D   111.13  3.000
 SND  C4D   C5D  O5D   109.42  3.000
 SND  H4D   C4D  C3D   111.96  3.000
 SND  H4D   C4D  O4D   106.62  3.000
 SND  C3D   C4D  O4D   103.86  3.000
 SND  H4D   C4D  C5D   109.72  3.000
 SND  C3D   C4D  C5D   112.11  3.000
 SND  O4D   C4D  C5D   112.35  3.000
 SND  C1D   O4D  C4D   110.89  3.000
 SND  H3D   C3D  C2D   111.10  3.000
 SND  H3D   C3D  O3D   112.22  3.000
 SND  C2D   C3D  O3D   111.12  3.000
 SND  H3D   C3D  C4D   112.21  3.000
 SND  C2D   C3D  C4D   100.94  3.000
 SND  O3D   C3D  C4D   108.71  3.000
 SND  HO3N  O3D  C3D   108.16  3.000
 SND  H2D   C2D  C1D   109.90  3.000
 SND  H2D   C2D  O2D   111.37  3.000
 SND  C1D   C2D  O2D   109.99  3.000
 SND  H2D   C2D  C3D   108.93  3.000
 SND  C1D   C2D  C3D   101.51  3.000
 SND  O2D   C2D  C3D   114.68  3.000
 SND  HO2N  O2D  C2D   109.08  3.000
 SND  H1D   C1D  N1N   105.15  3.000
 SND  H1D   C1D  C2D   112.01  3.000
 SND  N1N   C1D  C2D   110.99  3.000
 SND  H1D   C1D  O4D   111.03  3.000
 SND  N1N   C1D  O4D   109.99  3.000
 SND  C2D   C1D  O4D   107.69  3.000
 SND  C6N   N1N  C2N   122.00  3.000
 SND  C6N   N1N  C1D   121.07  3.000
 SND  C2N   N1N  C1D   116.91  3.000
 SND  H2N   C2N  C3N   121.79  3.000
 SND  H2N   C2N  N1N   117.41  3.000
 SND  C3N   C2N  N1N   120.80  3.000
 SND  C4N   C3N  C7N   122.72  3.000
 SND  C4N   C3N  C2N   118.19  3.000
 SND  C7N   C3N  C2N   119.08  3.000
 SND  N7N   C7N  S7N   123.64  3.000
 SND  N7N   C7N  C3N   115.48  3.000
 SND  S7N   C7N  C3N   120.87  3.000
 SND  H72N  N7N  H71N  116.76  3.000
 SND  H72N  N7N  C7N   120.03  3.000
 SND  H71N  N7N  C7N   123.03  3.000
 SND  H4N   C4N  C5N   119.51  3.000
 SND  H4N   C4N  C3N   120.78  3.000
 SND  C5N   C4N  C3N   119.69  3.000
 SND  H5N   C5N  C6N   118.41  3.000
 SND  H5N   C5N  C4N   121.97  3.000
 SND  C6N   C5N  C4N   119.62  3.000
 SND  H6N   C6N  C5N   121.45  3.000
 SND  H6N   C6N  N1N   118.83  3.000
 SND  C5N   C6N  N1N   119.68  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
 SND  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 SND  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 SND  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 SND  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 SND  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 SND  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 SND  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 SND  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 SND  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 SND  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 SND  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 SND  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 SND  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 SND  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 SND  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 SND  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 SND  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 SND  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 SND  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 SND  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 SND  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 SND  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 SND  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 SND  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 SND  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 SND  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 SND  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 SND  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 SND  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 SND  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 SND  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 SND  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 SND  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 SND  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 SND  CONST_35  H2A   C2A  N1A  C6A   180.00   0.0  0
 SND  CONST_36  H2N   C2N  N1N  C1D     0.00   0.0  0
 SND  CONST_37  H6N   C6N  N1N  C1D     0.00   0.0  0
 SND  CONST_38  H5N   C5N  C6N  N1N   180.00   0.0  0
 SND  CONST_39  H4N   C4N  C3N  C2N   180.00   0.0  0
 SND  CONST_40  H61A  N6A  C6A  C5A     0.00   0.0  0
 SND  CONST_41  H62A  N6A  C6A  C5A   180.00   0.0  0
 SND  Var_01    S7N   C7N  C3N  C2N    31.59  30.0  2
 SND  Var_02    C4B   C5B  O5B  PA     86.59  30.0  3
 SND  Var_03    C4D   C5D  O5D  PN   -155.01  30.0  3
 SND  Var_04    H71N  N7N  C7N  C3N     7.15  30.0  2
 SND  Var_05    O1N   PN   O3   PA     28.31  30.0  3
 SND  Var_06    O3    PA   O5B  C5B  -178.32  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
 SND  chir_02  C4B  C5B  O4B  C3B  negativ
 SND  chir_03  C3B  O3B  C4B  C2B  positiv
 SND  chir_04  C2B  O2B  C3B  C1B  positiv
 SND  chir_05  C1B  O4B  N9A  C2B  negativ
 SND  chir_06  C4D  C5D  O4D  C3D  negativ
 SND  chir_07  C3D  O3D  C4D  C2D  positiv
 SND  chir_08  C2D  O2D  C3D  C1D  positiv
 SND  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
 SND  plan-1  C6A   0.020
 SND  plan-1  N6A   0.020
 SND  plan-1  H61A  0.020
 SND  plan-1  H62A  0.020
 SND  plan-2  C1D   0.020
 SND  plan-2  N1N   0.020
 SND  plan-2  C2N   0.020
 SND  plan-2  C3N   0.020
 SND  plan-2  C7N   0.020
 SND  plan-2  C4N   0.020
 SND  plan-2  C5N   0.020
 SND  plan-2  C6N   0.020
 SND  plan-2  H2N   0.020
 SND  plan-2  H4N   0.020
 SND  plan-2  H5N   0.020
 SND  plan-2  H6N   0.020
 SND  plan-3  C1B   0.020
 SND  plan-3  N9A   0.020
 SND  plan-3  C8A   0.020
 SND  plan-3  N7A   0.020
 SND  plan-3  C5A   0.020
 SND  plan-3  C6A   0.020
 SND  plan-3  N6A   0.020
 SND  plan-3  N1A   0.020
 SND  plan-3  C2A   0.020
 SND  plan-3  N3A   0.020
 SND  plan-3  C4A   0.020
 SND  plan-3  H8A   0.020
 SND  plan-3  H2A   0.020
 SND  plan-4  C3N   0.020
 SND  plan-4  C7N   0.020
 SND  plan-4  S7N   0.020
 SND  plan-4  N7N   0.020

