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isoprene
isoprene ID: AN-42118
CAS:78-79-5
Supplier:AN PharmaTech Co Ltd

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SMILES:C(=C)(C)C=C	6557
FORMULA: C5H8
MASS: 68.1170
EXACT MASS: 68.0626003
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.0000     1.7320     1.7320     0.0000 
   C   5    1.7321     2.6458     1.0001     2.0000     0.0000 
   H   6    1.1766     0.6200     1.5200     2.1114     2.5121     0.0000 
   H   7    1.6199     0.6200     2.2900     2.2900     3.2380     0.8768 
   H   8    1.1766     0.6200     2.1114     1.5200     2.9083     1.2399 
   H   9    1.4158     1.8396     0.6200     2.2901     1.4158     1.4244 
   H  10    1.4158     1.8397     2.2900     0.6200     2.6200     2.3470 
   H  11    1.4158     2.2901     1.8397     0.6201     1.7732     2.5889 
   H  12    1.8397     2.8292     1.4158     1.7733     0.6200     2.8250 
   H  13    2.2901     3.1408     1.4158     2.6200     0.6200     2.9170 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    2.2900     2.3470     0.0000 
   H  10    2.2901     1.4245     2.8059     0.0000 
   H  11    2.8736     2.1343     2.4522     1.0739     0.0000 
   H  12    3.4457     2.9660     1.9436     2.3716     1.3800     0.0000 
   H  13    3.7058     3.4624     1.6200     3.2400     2.3715     1.0739 

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



ATOMIC CHARGES
   C   1   -0.0580768114
   C   2   -0.0402770320
   C   3   -0.0664948606
   C   4   -0.0957782273
   C   5   -0.0984610329
   H   6    0.0277354292
   H   7    0.0277354292
   H   8    0.0277354292
   H   9    0.0614238894
   H  10    0.0537398676
   H  11    0.0537398676
   H  12    0.0534890259
   H  13    0.0534890259


BOND ANGLES
   2    1    3   C3   C2   C2    119.999
   2    1    4   C3   C2   C2    120.001
   3    1    4   C2   C2   C2    120.001
   1    2    6   C2   C3   HC     89.999
   1    2    7   C2   C3   HC    179.974
   1    2    8   C2   C3   HC     90.001
   6    2    7   HC   C3   HC     90.000
   6    2    8   HC   C3   HC    179.974
   7    2    8   HC   C3   HC     90.000
   1    3    5   C2   C2   C2    120.001
   1    3    9   C2   C2   HC    120.001
   5    3    9   C2   C2   HC    119.998
   1    4   10   C2   C2   HC    120.002
   1    4   11   C2   C2   HC    119.997
  10    4   11   HC   C2   HC    120.001
   3    5   12   C2   C2   HC    119.998
   3    5   13   C2   C2   HC    120.000
  12    5   13   HC   C2   HC    120.002


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