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4-amino-1,2,5-oxadiazole-3-carboxylic acid
4-amino-1,2,5-oxadiazole-3-carboxylic acid ID: AN-36710
CAS:78350-50-2
Supplier:AN PharmaTech Co Ltd

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SMILES:o1nc(c(n1)N)C(=O)O	547454
FORMULA: C3H3N3O3
MASS: 129.0742
EXACT MASS: 129.0174410
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0608     0.0000 
   O   3    3.3317     1.7320     0.0000 
   N   4    0.9999     2.0886     2.6767     0.0000 
   N   5    1.0000     3.3317     3.0608     1.6180     0.0000 
   N   6    2.5876     3.1717     1.9907     2.5875     1.7820     0.0000 
   C   7    1.6180     1.7320     1.7320     1.0000     1.6180     1.7819 
   C   8    1.6180     2.6767     2.0886     1.6180     0.9999     1.0000 
   C   9    2.5876     1.0000     1.0000     1.7820     2.5876     2.1755 
   H  10    2.8491     3.7868     2.5782     3.0316     1.9172     0.6201 
   H  11    3.0317     2.9940     1.5559     2.8491     2.3266     0.6200 
   H  12    3.6771     0.6200     1.8396     2.7084     3.9055     3.5566 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7820     0.0000 
   H  10    2.3266     1.4158     2.7929     0.0000 
   H  11    1.9172     1.4158     2.0051     1.0738     0.0000 
   H  12    2.2901     3.1840     1.4158     4.1767     3.2867     0.0000 




ATOMIC CHARGES
   O   1   -0.2400824325
   O   2   -0.4759153880
   O   3   -0.2431517724
   N   4   -0.0402293387
   N   5   -0.0333539180
   N   6   -0.3385289869
   C   7    0.2314412509
   C   8    0.1944114178
   C   9    0.3622204744
   H  10    0.1438645339
   H  11    0.1438645339
   H  12    0.2954596255


BOND ANGLES
   4    1    5  Nar   O2  Nar    108.000
   9    2   12   C2   O3   HO    120.001
   1    4    7   O2  Nar  Car    108.001
   1    5    8   O2  Nar  Car    108.000
   8    6   10  Car  Npl   HC    119.995
   8    6   11  Car  Npl   HC    120.015
  10    6   11   HC  Npl   HC    119.990
   4    7    8  Nar  Car  Car    107.997
   4    7    9  Nar  Car   C2    126.001
   8    7    9  Car  Car   C2    126.001
   5    8    6  Nar  Car  Npl    126.006
   5    8    7  Nar  Car  Car    108.001
   6    8    7  Npl  Car  Car    125.993
   2    9    3   O3   C2   O2    119.999
   2    9    7   O3   C2  Car    120.001
   3    9    7   O2   C2  Car    120.001


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