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5-Nitro-7-azaindole
5-Nitro-7-azaindole ID: API-29025
CAS:101083-92-5
Supplier:APIchem

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SMILES:[O-][N+](=O)c1cc2c([nH]cc2)nc1	ChemMol.com
FORMULA: C7H5N3O2
MASS: 163.1335
EXACT MASS: 163.0381764
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.5992     4.5198     0.0000 
   N   4    3.0000     3.4641     1.8227     0.0000 
   N   5    1.0000     1.0000     3.9773     2.6458     0.0000 
   C   6    3.4641     3.0000     1.6117     1.7320     2.6458     0.0000 
   C   7    3.6055     3.6056     0.9941     1.0000     3.0000     1.0000 
   C   8    2.6458     2.0000     2.5575     2.0000     1.7321     1.0000 
   C   9    4.4208     3.7404     1.6095     2.5576     3.5497     0.9941 
   C  10    1.7320     1.7320     2.9792     1.7321     1.0000     1.7321 
   C  11    5.0189     4.5869     0.9940     2.5961     4.2473     1.6094 
   C  12    2.0000     2.6457     2.6956     1.0001     1.7320     2.0000 
   H  13    2.8292     1.7733     3.0271     2.6200     1.8397     1.4158 
   H  14    4.6889     3.7857     2.2072     3.1226     3.7576     1.4479 
   H  15    4.9773     5.0481     0.6200     2.0431     4.4380     2.2100 
   H  16    5.6361     5.1519     1.4478     3.1773     4.8521     2.2072 
   H  17    1.7732     2.8292     3.2152     1.4158     1.8397     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.6118     1.8227     0.0000 
   C  10    2.0000     1.0001     2.6956     0.0000 
   C  11    1.6094     2.5961     0.9941     3.3000     0.0000 
   C  12    1.7321     1.7321     2.9792     1.0000     3.3000     0.0000 
   H  13    2.2901     0.6200     1.9871     1.4158     2.8921     2.2901 
   H  14    2.2101     2.0432     0.6200     3.0069     1.4479     3.4394 
   H  15    1.4478     3.1226     2.2072     3.4394     1.4478     3.0069 
   H  16    2.2072     3.1773     1.4479     3.9140     0.6200     3.9140 
   H  17    2.2901     2.2901     3.5979     1.4158     3.8842     0.6200 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.0175     0.0000 
   H  15    3.6199     2.7881     0.0000 
   H  16    3.4234     1.7221     1.7220     0.0000 
   H  17    2.8059     4.0585     3.4575     4.4924     0.0000 



ATOMIC CHARGES
   O   1   -0.5759988222
   O   2    0.0414917459
   N   3   -0.3458322196
   N   4   -0.2307749996
   N   5    0.0811987721
   C   6    0.0250540268
   C   7    0.1385330124
   C   8    0.0278244334
   C   9   -0.0348800876
   C  10    0.2917138755
   C  11    0.0041317798
   C  12    0.1068929151
   H  13    0.0692829242
   H  14    0.0638995513
   H  15    0.1667583794
   H  16    0.0807420113
   H  17    0.0899627019


BOND ANGLES
   7    3   11  Car  Nar  Car    108.101
   7    3   15  Car  Nar   HC    125.949
  11    3   15  Car  Nar   HC    125.950
   7    4   12  Car  Nar  Car    120.001
   1    5    2   O-  Ntr   O2    120.001
   1    5   10   O-  Ntr  Car    119.999
   2    5   10   O2  Ntr  Car    120.001
   7    6    8  Car  Car  Car    120.001
   7    6    9  Car  Car  Car    107.855
   8    6    9  Car  Car  Car    132.144
   3    7    4  Nar  Car  Nar    132.149
   3    7    6  Nar  Car  Car    107.850
   4    7    6  Nar  Car  Car    120.001
   6    8   10  Car  Car  Car    120.001
   6    8   13  Car  Car   HC    120.001
  10    8   13  Car  Car   HC    119.998
   6    9   11  Car  Car  Car    108.092
   6    9   14  Car  Car   HC    125.954
  11    9   14  Car  Car   HC    125.953
   5   10    8  Ntr  Car  Car    120.001
   5   10   12  Ntr  Car  Car    120.001
   8   10   12  Car  Car  Car    119.998
   3   11    9  Nar  Car  Car    108.101
   3   11   16  Nar  Car   HC    125.951
   9   11   16  Car  Car   HC    125.948
   4   12   10  Nar  Car  Car    119.998
   4   12   17  Nar  Car   HC    120.000
  10   12   17  Car  Car   HC    120.002


TORSION ANGLES
  11    3    7    4    179.974
  11    3    7    6      0.026
  15    3    7    4      0.026
  15    3    7    6    179.974
   7    3   11    9      0.026
   7    3   11   16    179.974
  15    3   11    9    179.974
  15    3   11   16      0.026
  12    4    7    3    179.974
  12    4    7    6      0.026
   7    4   12   10      0.026
   7    4   12   17    179.974
   1    5   10    8    179.974
   1    5   10   12      0.026
   2    5   10    8      0.026
   2    5   10   12    179.974
   8    6    7    3    179.974
   8    6    7    4      0.026
   9    6    7    3      0.026
   9    6    7    4    179.974
   7    6    8   10      0.026
   7    6    8   13    179.974
   9    6    8   10    179.974
   9    6    8   13      0.026
   7    6    9   11      0.026
   7    6    9   14    179.974
   8    6    9   11    179.974
   8    6    9   14      0.026
   6    8   10    5    179.974
   6    8   10   12      0.026
  13    8   10    5      0.026
  13    8   10   12    179.974
   6    9   11    3      0.026
   6    9   11   16    179.974
  14    9   11    3    179.974
  14    9   11   16      0.026
   5   10   12    4    179.974
   5   10   12   17      0.026
   8   10   12    4      0.026
   8   10   12   17    179.974