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penta-1,4-diyn-3-ol
penta-1,4-diyn-3-ol ID: AN-40093
CAS:56598-53-9
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(C#C)C#C	11051571
FORMULA: C5H4O
MASS: 80.0847
EXACT MASS: 80.0262147
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    1.7320     1.0000     1.7320     0.0000 
   C   5    2.6457     2.0000     1.0000     2.6457     0.0000 
   C   6    2.6458     2.0000     2.6458     1.0001     3.4641     0.0000 
   H   7    0.8743     0.6200     0.8743     1.6199     1.7732     2.6200 
   H   8    0.6201     1.4158     2.2901     1.8397     3.2380     2.6008 
   H   9    3.2380     2.6200     1.6200     3.2380     0.6201     4.0131 
   H  10    3.2380     2.6200     3.2380     1.6200     4.0130     0.6200 

              H   7      H   8      H   9      H  10
              --------------------------------------------
   H   7    0.0000 
   H   8    1.4674     0.0000 
   H   9    2.3716     3.8390     0.0000 
   H  10    3.2400     3.1407     4.5380     0.0000 



ATOMIC CHARGES
   O   1   -0.3685932986
   C   2    0.1768160068
   C   3   -0.0611600739
   C   4   -0.0611600739
   C   5   -0.1156393863
   C   6   -0.1156393863
   H   7    0.0874741798
   H   8    0.2120874614
   H   9    0.1229072855
   H  10    0.1229072855


BOND ANGLES
   2    1    8   C3   O3   HO    119.997
   1    2    3   O3   C3   C1    120.001
   1    2    4   O3   C3   C1    120.001
   1    2    7   O3   C3   HC     59.998
   3    2    4   C1   C3   C1    119.999
   3    2    7   C1   C3   HC     60.002
   4    2    7   C1   C3   HC    179.974
   2    3    5   C3   C1   C1    179.974
   2    4    6   C3   C1   C1    179.974
   3    5    9   C1   C1   HC    179.974
   4    6   10   C1   C1   HC    179.974


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