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6-Amino-4-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-4-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204044
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1ccc2c(c1[N+](=O)[O-])C(C(CCC2)N)O	
FORMULA: C11H14N2O3
MASS: 222.2405
EXACT MASS: 222.1004423
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5315     0.0000 
   C   3    0.9205     0.5315     0.0000 
   C   4    1.0630     0.9206     0.5315     0.0000 
   C   5    0.9206     1.0630     0.9205     0.5315     0.0000 
   C   6    0.5315     0.9206     1.0630     0.9206     0.5315     0.0000 
   C   7    1.5905     1.3766     0.8783     0.5315     0.9577     1.4286 
   C   8    1.9982     1.8665     1.3950     0.9577     1.1942     1.7217 
   C   9    2.1018     2.1018     1.7093     1.1943     1.1942     1.7093 
   C  10    1.8665     1.9982     1.7216     1.1942     0.9577     1.3950 
   C  11    1.3766     1.5905     1.4286     0.9577     0.5315     0.8783 
   N  12    2.2742     2.4745     2.2383     1.7165     1.4126     1.7631 
   O  13    1.7868     2.0776     1.9564     1.4883     1.0444     1.2568 
   N  14    0.9179     1.4035     1.5918     1.4040     0.9187     0.5288 
   O  15    1.0609     1.4037     1.4035     1.0605     0.5290     0.5294 
   O  16    0.5290     1.0605     1.4040     1.4047     1.0622     0.5307 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5315     0.0000 
   C   9    0.9578     0.5315     0.0000 
   C  10    1.1943     0.9577     0.5314     0.0000 
   C  11    1.1943     1.1943     0.9577     0.5315     0.0000 
   N  12    1.7165     1.4127     0.9001     0.5315     0.9000     0.0000 
   O  13    1.6758     1.5569     1.1625     0.6313     0.5315     0.6061 
   N  14    1.8750     2.0772     1.9407     1.5112     0.9915     1.7341 
   O  15    1.4529     1.5798     1.4105     0.9866     0.4610     1.2699 
   O  16    1.9297     2.2500     2.2317     1.8815     1.3511     2.1884 

              O  13      N  14      O  15      O  16
              --------------------------------------------
   O  13    0.0000 
   N  14    1.1423     0.0000 
   O  15    0.7310     0.5313     0.0000 
   O  16    1.6237     0.5312     0.9201     0.0000 



ATOMIC CHARGES
   C   1    0.0749888181
   C   2    0.0059643567
   C   3   -0.0041004503
   C   4   -0.0178356473
   C   5    0.0745501102
   C   6    0.2880554032
   C   7    0.0263636272
   C   8    0.0062506198
   C   9    0.0223293053
   C  10    0.1265208999
   C  11    0.1971909105
   N  12   -0.1298613920
   O  13   -0.2165260755
   N  14    0.0806528846
   O  15    0.0414715466
   O  16   -0.5760149170


BOND ANGLES
   2    1    6  Car  Car  Car    120.004
   1    2    3  Car  Car  Car    119.995
   2    3    4  Car  Car  Car    120.010
   5    4    7  Car  Car   C3    128.576
   3    4    5  Car  Car  Car    119.995
   3    4    7  Car  Car   C3    111.429
   4    5    6  Car  Car  Car    120.004
   4    5   11  Car  Car   C3    128.576
   6    5   11  Car  Car   C3    111.420
   1    6    5  Car  Car  Car    119.991
   5    6   14  Car  Car  Ntr    120.091
   1    6   14  Car  Car  Ntr    119.918
   4    7    8  Car   C3   C3    128.565
   7    8    9   C3   C3   C3    128.571
   8    9   10   C3   C3   C3    128.572
   9   10   11   C3   C3   C3    128.576
   9   10   12   C3   C3   N3    115.723
  11   10   12   C3   C3   N3    115.701
   5   11   10  Car   C3   C3    128.565
  10   11   13   C3   C3   O3     72.865
   5   11   13  Car   C3   O3    158.571
   6   14   15  Car  Ntr   O2     59.917
   6   14   16  Car  Ntr   O-     60.085
  15   14   16   O2  Ntr   O-    120.002


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


CHIRAL ATOMS
   2    3    4    7    179.974
   2    3    4    7    179.974