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(+)-(6R)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole
(+)-(6R)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole ID: API-28730
CAS:106092-11-9
Supplier:APIchem

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SMILES:n1c(sc2c1CC[C@H](C2)N)N	ChemMol.com
FORMULA: C7H11N3S
MASS: 169.2473
EXACT MASS: 169.0673684
INTERATOMIC DISTANCES

              N   1      C   2      C   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2168     0.0000 
   C   3    0.7493     1.2136     0.0000 
   S   4    1.2125     0.7525     0.7460     0.0000 
   C   5    0.7537     0.7500     1.2136     1.2135     0.0000 
   C   6    1.9180     0.7426     1.9468     1.3694     1.2900     0.0000 
   C   7    1.3707     1.3044     1.9532     1.9269     0.7510     1.5000 
   N   8    1.3342     1.9408     0.7500     1.3324     1.9408     2.6557 
   C   9    2.2399     1.2958     2.4785     2.0255     1.4972     0.7463 
   C  10    2.0260     1.4972     2.4785     2.2381     1.2958     1.2921 
   N  11    2.7887     1.6548     2.8616     2.2593     2.0948     0.9148 
   H  12    2.8405     2.0220     3.1718     2.7621     2.0874     1.4779 

              C   7      N   8      C   9      C  10      N  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    2.6604     0.0000 
   C   9    1.3065     3.2219     0.0000 
   C  10    0.7546     3.2219     0.7500     0.0000 
   N  11    2.0400     3.5656     0.7499     1.4874     0.0000 
   H  12    1.6573     3.9208     0.7430     0.9060     1.0600     0.0000 




ATOMIC CHARGES
   N   1   -0.2261750829
   C   2    0.0245960114
   C   3    0.1999544137
   S   4   -0.0530960081
   C   5    0.0630669247
   C   6    0.0478689517
   C   7    0.0471870877
   N   8   -0.0997842258
   C   9    0.0634989956
   C  10    0.0202988958
   N  11   -0.1382218936
   H  12    0.0508059299


BOND ANGLES
   3    1    5  Car  Nar  Car    107.693
   5    2    6  Car  Car   C3    119.589
   4    2    5   S2  Car  Car    107.734
   4    2    6   S2  Car   C3    132.677
   1    3    4  Nar  Car   S2    108.367
   1    3    8  Nar  Car  Npl    125.724
   4    3    8   S2  Car  Npl    125.908
   2    4    3  Car   S2  Car    108.174
   1    5    2  Nar  Car  Car    108.031
   2    5    7  Car  Car   C3    120.690
   1    5    7  Nar  Car   C3    131.279
   2    6    9  Car   C3   C3    120.981
   5    7   10  Car   C3   C3    118.782
  10    9   11   C3   C3   N3    165.189
  10    9   12   C3   C3   HC     74.720
   6    9   10   C3   C3   C3    119.430
  11    9   12   N3   C3   HC     90.469
   6    9   11   C3   C3   N3     75.381
   6    9   12   C3   C3   HC    165.850
   7   10    9   C3   C3   C3    120.528


TORSION ANGLES
   6    2    5    1    179.974
   6    2    5    7      0.026
   4    2    5    1      0.026
   4    2    5    7    179.974
   4    3    1    5      0.026
   8    3    1    5    179.974
   2    4    3    1      0.026
   2    4    3    8    179.974
   2    5    1    3      0.026
   7    5    1    3    179.974
   9    6    2    5      0.026
   9    6    2    4    179.974
  10    7    5    2      0.026
  10    7    5    1    179.974
  11    9   10    7    179.974
  12    9   10    7    179.974
   6    9   10    7      0.026
   9   10    7    5      0.026
   5    2    4    3      0.026
   6    2    4    3    179.974
  10    9    6    2      0.026
  11    9    6    2    179.974
  12    9    6    2    179.974


CHIRAL ATOMS
  12    9    6    2    179.974