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oxalic acid; thiophen-3-amine
oxalic acid; thiophen-3-amine ID: AN-14677
CAS:861965-63-1
Supplier:AN PharmaTech Co Ltd

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SMILES:s1cc(N)cc1.OC(=O)C(=O)O	22047570
FORMULA: C6H7NO4S
MASS: 189.1891
EXACT MASS: 189.0095787
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.7892     0.0000 
   O   3    3.2115     2.6458     0.0000 
   O   4    2.0840     1.7321     2.0000     0.0000 
   O   5    4.5087     2.0000     1.7320     2.6457     0.0000 
   N   6    2.5877     5.8592     5.7958     4.3768     6.9832     0.0000 
   C   7    1.6181     5.1280     4.8282     3.5399     6.0891     1.0000 
   C   8    1.6181     5.4037     4.5847     3.7017     6.0429     1.7820 
   C   9    1.0000     4.1380     4.0860     2.5974     5.2031     1.7820 
   C  10    1.0000     4.6714     3.6036     2.9398     5.1152     2.5876 
   C  11    3.0567     1.0001     1.7320     1.0000     1.7320     5.3714 
   C  12    3.5112     1.7321     1.0000     1.7320     1.0000     6.0058 
   H  13    2.2161     6.0052     5.0484     4.2929     6.5665     1.9764 
   H  14    1.4536     3.8966     4.2438     2.5303     5.1760     1.9763 
   H  15    1.4537     4.8277     3.4056     3.1113     5.0223     3.1610 
   H  16    2.8491     5.7886     6.0031     4.4268     7.0675     0.6200 
   H  17    3.0317     6.4438     6.2375     4.9206     7.4978     0.6200 
   H  18    3.7592     0.6200     3.1408     1.8397     2.6200     5.6107 
   H  19    3.7134     3.1409     0.6201     2.6200     1.8397     6.3000 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.6180     0.0000 
   C  10    1.6180     1.0000     1.6180     0.0000 
   C  11    4.5397     4.6670     3.5947     3.8494     0.0000 
   C  12    5.0989     5.0437     4.2304     4.1219     1.0000     0.0000 
   H  13    1.4538     0.6201     2.2161     1.4538     5.2450     5.5712 
   H  14    1.4537     2.2160     0.6200     2.2159     3.4921     4.2425 
   H  15    2.2160     1.4538     2.2160     0.6200     3.9335     4.0536 
   H  16    1.4158     2.3266     1.9172     3.0317     5.4002     6.1142 
   H  17    1.4158     1.9172     2.3267     2.8491     5.9196     6.5106 
   H  18    4.9577     5.3438     3.9577     4.7010     1.4158     2.2901 
   H  19    5.3177     4.9912     4.6264     3.9946     2.2901     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.7974     0.0000 
   H  15    1.7289     2.7973     0.0000 
   H  16    2.5803     1.9115     3.6318     0.0000 
   H  17    1.9115     2.5803     3.3664     1.0739     0.0000 
   H  18    5.9581     3.6344     4.9332     5.4805     6.2123     0.0000 
   H  19    5.4128     4.8201     3.7171     6.5390     6.7146     3.6740 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   S   1   -0.1031999786
   O   2   -0.4726258293
   O   3   -0.4726258293
   O   4   -0.2377515305
   O   5   -0.2377515305
   N   6   -0.3575504418
   C   7    0.0316340977
   C   8   -0.0340183008
   C   9   -0.0036687134
   C  10   -0.0225425748
   C  11    0.4147606554
   C  12    0.4147606554
   H  13    0.0641181090
   H  14    0.0711733322
   H  15    0.0693809193
   H  16    0.1423367756
   H  17    0.1423367756
   H  18    0.2956167044
   H  19    0.2956167044


BOND ANGLES
   9    1   10  Car   S2  Car    107.997
  11    2   18   C2   O3   HO    120.000
  12    3   19   C2   O3   HO    120.002
   7    6   16  Car  Npl   HC    120.002
   7    6   17  Car  Npl   HC    119.997
  16    6   17   HC  Npl   HC    120.001
   6    7    8  Npl  Car  Car    126.001
   6    7    9  Npl  Car  Car    126.000
   8    7    9  Car  Car  Car    107.998
   7    8   10  Car  Car  Car    107.998
   7    8   13  Car  Car   HC    126.005
  10    8   13  Car  Car   HC    125.997
   1    9    7   S2  Car  Car    108.003
   1    9   14   S2  Car   HC    125.996
   7    9   14  Car  Car   HC    126.001
   1   10    8   S2  Car  Car    108.003
   1   10   15   S2  Car   HC    125.999
   8   10   15  Car  Car   HC    125.998
   2   11    4   O3   C2   O2    119.998
   2   11   12   O3   C2   C2    120.001
   4   11   12   O2   C2   C2    120.001
   3   12    5   O3   C2   O2    120.001
   3   12   11   O3   C2   C2    119.999
   5   12   11   O2   C2   C2    120.001


TORSION ANGLES
  10    1    9    7      0.026
  10    1    9   14    179.974
   9    1   10    8      0.026
   9    1   10   15    179.974
  18    2   11    4      0.026
  18    2   11   12    179.974
  19    3   12    5      0.026
  19    3   12   11    179.974
  16    6    7    8    179.974
  16    6    7    9      0.026
  17    6    7    8      0.026
  17    6    7    9    179.974
   6    7    8   10    179.974
   6    7    8   13      0.026
   9    7    8   10      0.026
   9    7    8   13    179.974
   6    7    9    1    179.974
   6    7    9   14      0.026
   8    7    9    1      0.026
   8    7    9   14    179.974
   7    8   10    1      0.026
   7    8   10   15    179.974
  13    8   10    1    179.974
  13    8   10   15      0.026
   2   11   12    3    179.974
   2   11   12    5      0.026
   4   11   12    3      0.026
   4   11   12    5    179.974