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Sydnophen
Sydnophen ID: BBC/525
CAS:22293-47-6
Supplier:Aronis

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SMILES:o1n[n+](C(Cc2ccccc2)C)cc1[NH-]	72088
FORMULA: C11H13N3O
MASS: 203.2404
EXACT MASS: 203.1058621
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.6180     0.0000 
   N   3    1.0000     1.0001     0.0000 
   N   4    1.7819     2.5875     2.5876     0.0000 
   C   5    2.5876     1.0000     1.7821     3.5201     0.0000 
   C   6    3.0608     1.7321     2.0886     4.3154     1.0001     0.0000 
   C   7    4.0554     2.6458     3.0883     5.2267     1.7321     1.0000 
   C   8    3.3317     1.7320     2.6767     3.8542     1.0000     1.7321 
   C   9    1.6180     1.0000     1.6181     1.7819     1.7820     2.6767 
   C  10    4.5663     3.0000     3.6779     5.4573     2.0000     1.7321 
   C  11    4.7031     3.4641     3.7046     6.0457     2.6458     1.7320 
   C  12    1.0000     1.6180     1.6181     0.9999     2.5876     3.3317 
   C  13    5.5613     4.0000     4.6586     6.4403     3.0000     2.6458 
   C  14    5.6742     4.3589     4.6797     6.9459     3.4641     2.6457 
   C  15    6.0499     4.5826     5.0881     7.1211     3.6056     3.0000 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    3.5129     2.0886     0.0000 
   C  10    1.0001     1.7320     3.6779     0.0000 
   C  11    1.0000     3.0000     4.3965     1.7321     0.0000 
   C  12    4.2636     3.0608     0.9999     4.5663     5.0580     0.0000 
   C  13    1.7321     2.6457     4.6586     1.0000     2.0000     5.5613 
   C  14    1.7320     3.6056     5.2445     2.0000     1.0000     5.9716 
   C  15    2.0000     3.4641     5.3565     1.7321     1.7320     6.1914 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    1.0001     1.0000     0.0000 



ATOMIC CHARGES
   O   1   -0.3252223105
   N   2   -0.0253260083
   N   3    0.2008627205
   N   4   -0.7594126136
   C   5    0.2861572900
   C   6    0.1067144462
   C   7   -0.0153528845
   C   8    0.0878354308
   C   9    0.3331268731
   C  10   -0.0040402362
   C  11   -0.0040402362
   C  12    0.1193568246
   C  13   -0.0003196476
   C  14   -0.0003196476
   C  15   -0.0000200005


BOND ANGLES
   3    1   12  Nar   O2  Car    108.006
   3    2    5  Nar  Nar   C3    125.998
   3    2    9  Nar  Nar  Car    108.001
   5    2    9   C3  Nar  Car    126.001
   1    3    2   O2  Nar  Nar    107.992
   2    5    6  Nar   C3   C3    119.998
   2    5    8  Nar   C3   C3    120.001
   6    5    8   C3   C3   C3    120.001
   5    6    7   C3   C3  Car    119.998
   6    7   10   C3  Car  Car    119.998
   6    7   11   C3  Car  Car    120.001
  10    7   11  Car  Car  Car    120.001
   2    9   12  Nar  Car  Car    108.001
   7   10   13  Car  Car  Car    119.998
   7   11   14  Car  Car  Car    120.001
   1   12    4   O2  Car  Npl    125.997
   1   12    9   O2  Car  Car    108.000
   4   12    9  Npl  Car  Car    126.003
  10   13   15  Car  Car  Car    119.998
  11   14   15  Car  Car  Car    120.001
  13   15   14  Car  Car  Car    120.001


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


CHIRAL ATOMS
  11   14   15   13      0.026