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6-Amino-2-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-2-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204036
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(cc2c(c1)C(C(CCC2)N)O)[N+](=O)[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    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.7955     1.5540     0.9915     0.6000     1.0812     1.6127 
   C   8    2.2557     2.1070     1.5747     1.0811     1.3482     1.9435 
   C   9    2.3726     2.3726     1.9297     1.3482     1.3482     1.9297 
   C  10    2.1070     2.2556     1.9434     1.3481     1.0811     1.5747 
   C  11    1.5540     1.7955     1.6127     1.0812     0.6000     0.9915 
   O  12    1.6762     2.0786     2.0463     1.5947     1.0160     1.0797 
   N  13    2.5673     2.7933     2.5267     1.9377     1.5947     1.9903 
   N  14    1.0402     0.6017     1.0412     1.5894     1.8017     1.5887 
   O  15    1.6249     1.0818     0.6264     1.0413     1.5982     1.8255 
   O  16    2.2090     1.8465     2.2080     2.7948     3.0465     2.7956 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5999     0.0000 
   C   9    1.0812     0.6000     0.0000 
   C  10    1.3481     1.0811     0.6000     0.0000 
   C  11    1.3482     1.3482     1.0812     0.6000     0.0000 
   O  12    1.9377     1.9377     1.5947     1.0160     0.5999     0.0000 
   N  13    1.9377     1.5947     1.0160     0.6000     1.0160     1.1206 
   N  14    2.0313     2.6155     2.9371     2.8527     2.3966     2.6556 
   O  15    1.0959     1.6782     2.1713     2.3377     2.1223     2.6139 
   O  16    3.1549     3.7542     4.1372     4.0918     3.6409     3.8741 

              N  13      N  14      O  15      O  16
              --------------------------------------------
   N  13    0.0000 
   N  14    3.3948     0.0000 
   O  15    2.9373     1.2500     0.0000 
   O  16    4.6391     1.2448     2.1590     0.0000 



ATOMIC CHARGES
   C   1    0.0750036587
   C   2    0.2897230738
   C   3    0.0707763696
   C   4   -0.0176410467
   C   5    0.0055784196
   C   6    0.0042010310
   C   7    0.0263662664
   C   8    0.0062506196
   C   9    0.0223263669
   C  10    0.1263081685
   C  11    0.1913390001
   O  12   -0.2167438575
   N  13   -0.1298643410
   N  14    0.0809027962
   O  15    0.0414809217
   O  16   -0.5760074467


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   14  Car  Car  Ntr    119.906
   3    2   14  Car  Car  Ntr    120.094
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    7  Car  Car   C3    111.427
   5    4    7  Car  Car   C3    128.572
   3    4    5  Car  Car  Car    120.001
   4    5   11  Car  Car   C3    128.572
   6    5   11  Car  Car   C3    111.427
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   4    7    8  Car   C3   C3    128.571
   7    8    9   C3   C3   C3    128.577
   8    9   10   C3   C3   C3    128.557
   9   10   11   C3   C3   C3    128.590
   9   10   13   C3   C3   N3    115.705
  11   10   13   C3   C3   N3    115.705
   5   11   10  Car   C3   C3    128.562
  10   11   12   C3   C3   O3    115.724
   5   11   12  Car   C3   O3    115.715
   2   14   15  Car  Ntr   O2     59.906
   2   14   16  Car  Ntr   O-    179.767
  15   14   16   O2  Ntr   O-    119.860


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


CHIRAL ATOMS
   4    5    6    1      0.026
   4    5    6    1      0.026