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Carpronium chloride
Carpronium chloride ID: B187175
CAS:13254-33-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[N+](CCCC(=O)OC)(C)(C)C.[Cl-].O	
FORMULA: C8H20ClNO3
MASS: 213.7023
EXACT MASS: 213.1131712
INTERATOMIC DISTANCES

              N   1      C   2     Cl   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.5958     0.0000 
  Cl   3    1.0253     2.3537     0.0000 
   O   4    2.7020     0.7500     2.1699     0.0000 
   O   5    3.2591     0.7432     3.0926     1.2951     0.0000 
   C   6    0.7504     1.9816     1.3221     2.2476     2.5875     0.0000 
   C   7    1.3000     1.2958     1.2707     1.4972     1.9735     0.7504 
   C   8    1.9816     0.7504     1.9971     1.2993     1.2917     1.2958 
   C   9    0.7504     3.2674     1.6954     3.4352     3.8875     1.3000 
   C  10    0.7500     2.7060     0.4728     2.6000     3.4314     1.3014 
   C  11    0.7500     2.7060     1.7353     3.0017     3.2633     0.7541 
   O  12    4.7522     2.1940     4.5341     2.4889     1.4931     4.0744 
   C  13    3.8875     1.2917     3.5770     1.4936     0.7504     3.2591 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7468     0.0000 
   C   9    1.9857     2.5958     0.0000 
   C  10    1.5045     2.2512     1.2972     0.0000 
   C  11    1.5045     1.9857     0.7468     1.5000     0.0000 
   O  12    3.4641     2.7803     5.3735     4.8995     4.7294     0.0000 
   C  13    2.5875     1.9776     4.5530     3.9633     3.9633     0.9961 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   N   1    0.3105942335
   C   2    0.3173051955
  Cl   3    0.0000000000
   O   4   -0.2501005562
   O   5   -0.4443847218
   C   6    0.1098045373
   C   7    0.0726702551
   C   8    0.1156600025
   C   9    0.1709502160
   C  10    0.1709502160
   C  11    0.1709502160
   O  12    0.0000000000
   C  13    0.2556004060


BOND ANGLES
   6    1    9   C3  N3+   C3    120.037
   6    1   10   C3  N3+   C3    120.302
   6    1   11   C3  N3+   C3     60.339
   9    1   10   C3  N3+   C3    119.661
   9    1   11   C3  N3+   C3     59.698
  10    1   11   C3  N3+   C3    179.358
   4    2    8   O2   C2   C3    119.982
   5    2    8   O3   C2   C3    119.717
   4    2    5   O2   C2   O3    120.301
   2    5   13   C2   O3   C3    119.717
   1    6    7  N3+   C3   C3    120.037
   6    7    8   C3   C3   C3    119.876
   2    8    7   C2   C3   C3    119.876


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