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Tetrazolyl-l-acetic acid
Tetrazolyl-l-acetic acid ID: API-9521
CAS:21732-17-2
Supplier:APIchem

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SMILES:OC(=O)Cn1nnnc1	ChemMol.com
FORMULA: C3H4N4O2
MASS: 128.0895
EXACT MASS: 128.0334254
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    2.6457     2.0000     0.0000 
   N   4    3.5129     2.9964     1.0001     0.0000 
   N   5    4.0553     2.8219     1.6180     1.6181     0.0000 
   N   6    4.2636     3.3804     1.6180     1.0000     1.0000     0.0000 
   C   7    1.7320     1.7320     1.0000     1.7821     2.5876     2.5876 
   C   8    3.0883     1.8366     1.0000     1.6181     0.9999     1.6180 
   C   9    1.0000     1.0000     1.7320     2.6767     3.0608     3.3317 
   H  10    1.4156     2.0295     1.5967     2.2510     3.2016     3.1346 
   H  11    2.1828     2.3451     1.0813     1.4935     2.6729     2.4337 
   H  12    2.9448     1.4355     1.4536     2.2160     1.4536     2.2159 
   H  13    0.6200     1.8397     3.1407     4.0544     4.4415     4.7469 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7820     0.0000 
   C   9    1.0000     2.0886     0.0000 
   H  10    0.6200     2.3986     1.0813     0.0000 
   H  11    0.6200     2.0509     1.5967     0.7970     0.0000 
   H  12    1.9762     0.6200     1.9696     2.5515     2.3869     0.0000 
   H  13    2.2900     3.4493     1.4158     2.0285     2.7805     3.2062 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   O   1   -0.4793343965
   O   2   -0.2489275202
   N   3   -0.2212888554
   N   4   -0.0435981381
   N   5   -0.1168854433
   N   6   -0.0232910157
   C   7    0.1415508912
   C   8    0.1386586879
   C   9    0.3265110432
   H  10    0.0625899327
   H  11    0.0625899327
   H  12    0.1063137478
   H  13    0.2951111337


BOND ANGLES
   9    1   13   C2   O3   HO    120.002
   4    3    7  Nar  Nar   C3    125.998
   4    3    8  Nar  Nar  Car    108.001
   7    3    8   C3  Nar  Car    126.001
   3    4    6  Nar  Nar  Nar    107.992
   6    5    8  Nar  Nar  Car    108.000
   4    6    5  Nar  Nar  Nar    108.006
   3    7    9  Nar   C3   C2    120.001
   3    7   10  Nar   C3   HC    159.996
   3    7   11  Nar   C3   HC     80.006
   9    7   10   C2   C3   HC     80.004
   9    7   11   C2   C3   HC    159.993
  10    7   11   HC   C3   HC     79.990
   3    8    5  Nar  Car  Nar    108.001
   3    8   12  Nar  Car   HC    125.996
   5    8   12  Nar  Car   HC    126.002
   1    9    2   O3   C2   O2    120.001
   1    9    7   O3   C2   C3    120.001
   2    9    7   O2   C2   C3    119.999


TORSION ANGLES
  13    1    9    2      0.026
  13    1    9    7    179.974
   7    3    4    6    179.974
   8    3    4    6      0.026
   4    3    7    9    179.974
   4    3    7   10      0.026
   4    3    7   11      0.026
   8    3    7    9      0.026
   8    3    7   10    179.974
   8    3    7   11    179.974
   4    3    8    5      0.026
   4    3    8   12    179.974
   7    3    8    5    179.974
   7    3    8   12      0.026
   3    4    6    5      0.026
   8    5    6    4      0.026
   6    5    8    3      0.026
   6    5    8   12    179.974
   3    7    9    1    179.974
   3    7    9    2      0.026
  10    7    9    1      0.026
  10    7    9    2    179.974
  11    7    9    1      0.026
  11    7    9    2    179.974