SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)CC=C	

FORMULA: C11H11BrN2O
MASS: 267.1218
EXACT MASS: 266.0054750
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4442     0.0000 
   C   3    0.7159     0.7181     0.0000 
   C   4    0.4427     0.7181     0.4417     0.0000 
   C   5    0.7167     0.4442     0.4427     0.7159     0.0000 
   C   6    0.8084     1.1544     0.7654     0.4423     1.1343     0.0000 
   C   7    1.1343     1.1544     0.4423     0.7654     0.8084     0.8833 
   O   8    0.9302     0.5959     1.2981     1.2981     0.9302     1.7202 
   C   9    0.4825     0.8304     1.1819     0.8196     1.1872     1.0151 
   N  10    1.1792     0.8326     0.7913     1.1609     0.4691     1.5494 
   C  11    0.8196     1.0030     1.5328     1.2259     1.4302     1.4572 
   C  12    1.3212     1.4667     0.7667     0.8848     1.1954     0.7654 
   C  13    1.2217     1.4429     1.9368     1.5892     1.8658     1.7417 
   C  14    1.1954     1.4667     0.8848     0.7667     1.3212     0.4424 
  Br  15    1.9286     2.0504     1.3346     1.4922     1.7312     1.3201 

              C   7      O   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.7202     0.0000 
   C   9    1.5750     1.0925     0.0000 
   N  10    0.9788     1.1145     1.6379     0.0000 
   C  11    1.9536     1.0043     0.4428     1.8332     0.0000 
   C  12    0.4424     2.0578     1.6855     1.4187     2.1068     0.0000 
   C  13    2.3419     1.4018     0.7697     2.2737     0.4406     2.4483 
   C  14    0.7654     2.0578     1.4545     1.6535     1.8953     0.4417 
  Br  15    0.9230     2.6321     2.2857     1.8516     2.7116     0.6076 

              C  13      C  14     Br  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.1836     0.0000 
  Br  15    3.0428     0.9025     0.0000 



ATOMIC CHARGES
   N   1   -0.2531648966
   C   2    0.2513259153
   C   3    0.0180117301
   C   4    0.0520461287
   C   5    0.1915296531
   C   6    0.0151537594
   C   7    0.0055319350
   O   8   -0.2726003842
   C   9    0.1245005978
   N  10   -0.1181846091
   C  11   -0.0043509118
   C  12    0.0343909316
   C  13   -0.0031386367
   C  14    0.0079560665
  Br  15   -0.0490072790


BOND ANGLES
   5    3    4   C3  Car  Car    108.095
   3    4    1  Car  Car  Nam    108.095
  12   14    6  Car  Car  Car    119.938
  14    6    4  Car  Car  Car    120.118
   4    3    5  Car  Car   C3    108.095
   3    5    2  Car   C3   C2    108.132
   6   14   12  Car  Car  Car    119.938
  14   12    7  Car  Car  Car    119.938


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


CHIRAL ATOMS
   N     1 is chiral: counterclockwise
   C     5 is chiral: counterclockwise