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propane-1,2-diamine
propane-1,2-diamine ID: AN-23967
CAS:78-90-0
Supplier:AN PharmaTech Co Ltd

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SMILES:NC(CN)C	6567
FORMULA: C3H10N2
MASS: 74.1249
EXACT MASS: 74.0843983
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.6458     0.0000 
   C   3    1.0000     1.7321     0.0000 
   C   4    1.7320     1.0001     1.0000     0.0000 
   C   5    1.7320     2.0000     1.0000     1.7320     0.0000 
   H   6    0.9341     1.9294     0.8500     0.9341     1.8500     0.0000 
   H   7    1.4155     1.5968     1.0812     0.6199     2.0295     0.4839 
   H   8    2.1829     1.0812     1.5968     0.6200     2.3451     1.2708 
   H   9    2.1114     1.4956     1.1766     1.5200     0.6200     1.9511 
   H  10    2.2901     2.3716     1.6200     2.2901     0.6200     2.4700 
   H  11    1.5200     2.5559     1.1766     2.1114     0.6200     1.9511 
   H  12    0.6201     3.1409     1.4158     2.2901     1.8397     1.5505 
   H  13    0.6200     2.8292     1.4158     1.8396     2.2901     0.9071 
   H  14    3.1408     0.6200     2.2901     1.4158     2.6200     2.3324 
   H  15    2.8292     0.6200     1.8397     1.4158     1.7733     2.2718 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    1.9808     2.0774     0.0000 
   H  10    2.6367     2.8866     0.8768     0.0000 
   H  11    2.2545     2.7298     1.2400     0.8768     0.0000 
   H  12    2.0285     2.7807     2.3470     2.2901     1.4245     0.0000 
   H  13    1.3414     2.1355     2.5889     2.8736     2.1342     1.0739 
   H  14    1.9203     1.2045     2.1060     2.9788     3.1721     3.6740 
   H  15    2.0354     1.6620     1.1752     2.0000     2.3826     3.2380 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.2380     0.0000 
   H  15    3.1269     1.0739     0.0000 



ATOMIC CHARGES
   N   1   -0.3263760179
   N   2   -0.3285242061
   C   3    0.0143607476
   C   4    0.0080607603
   C   5   -0.0487217395
   H   6    0.0467799458
   H   7    0.0436888907
   H   8    0.0436888907
   H   9    0.0245002774
   H  10    0.0245002774
   H  11    0.0245002774
   H  12    0.1185029064
   H  13    0.1185029064
   H  14    0.1182680415
   H  15    0.1182680415


BOND ANGLES
   3    1   12   C3   N3   HC    120.002
   3    1   13   C3   N3   HC    120.001
  12    1   13   HC   N3   HC    119.997
   4    2   14   C3   N3   HC    120.000
   4    2   15   C3   N3   HC    119.998
  14    2   15   HC   N3   HC    120.002
   1    3    4   N3   C3   C3    119.999
   1    3    5   N3   C3   C3    120.001
   1    3    6   N3   C3   HC     59.999
   4    3    5   C3   C3   C3    120.001
   4    3    6   C3   C3   HC     59.999
   5    3    6   C3   C3   HC    179.974
   2    4    3   N3   C3   C3    120.001
   2    4    7   N3   C3   HC    159.999
   2    4    8   N3   C3   HC     79.990
   3    4    7   C3   C3   HC     80.000
   3    4    8   C3   C3   HC    160.009
   7    4    8   HC   C3   HC     80.009
   3    5    9   C3   C3   HC     90.000
   3    5   10   C3   C3   HC    179.974
   3    5   11   C3   C3   HC     90.000
   9    5   10   HC   C3   HC     90.000
   9    5   11   HC   C3   HC    179.974
  10    5   11   HC   C3   HC     90.000


TORSION ANGLES
  12    1    3    4    179.974
  12    1    3    5      0.026
  12    1    3    6    179.974
  13    1    3    4      0.026
  13    1    3    5    179.974
  13    1    3    6      0.026
  14    2    4    3    179.974
  14    2    4    7      0.026
  14    2    4    8      0.026
  15    2    4    3      0.026
  15    2    4    7    179.974
  15    2    4    8    179.974
   1    3    4    2    179.974
   1    3    4    7      0.026
   1    3    4    8      0.026
   5    3    4    2      0.026
   5    3    4    7    179.974
   5    3    4    8    179.974
   6    3    4    2    179.974
   6    3    4    7      0.026
   6    3    4    8      0.026
   1    3    5    9    179.974
   1    3    5   10    180.000
   1    3    5   11      0.026
   4    3    5    9      0.026
   4    3    5   10    180.000
   4    3    5   11    179.974
   6    3    5    9    180.000
   6    3    5   10    180.000
   6    3    5   11    180.000


CHIRAL ATOMS
   6    3    5   11    180.000