SMILES:c1cnc(cc1Br)NCc1ccccc1	

FORMULA: C12H11BrN2
MASS: 263.1331
EXACT MASS: 262.0105604
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   N   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   N   7    4.5637     4.0245     2.6334     1.5178     2.6334     4.0246 
  Br   8    2.6333     4.0245     4.5637     4.0245     2.6333     1.5177 
   C   9    5.4861     5.2712     4.0255     2.6333     3.0407     4.5637 
   C  10    6.9741     6.6338     5.2713     4.0245     4.5637     6.0868 
   C  11    7.6097     6.9741     5.4862     4.5637     5.4862     6.9741 
   C  12    9.1327     8.4744     6.9741     6.0867     6.9741     8.4745 
   C  13    9.9817     9.5060     8.0540     6.9741     7.6097     9.1328 
   C  14    9.5060     9.2593     7.9092     6.6338     6.9741     8.4745 
   C  15    8.0539     7.9091     6.6343     5.2712     5.4861     6.9741 

              N   7     Br   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
  Br   8    5.2667     0.0000 
   C   9    1.5230     5.4825     0.0000 
   C  10    2.6379     6.9707     1.5230     0.0000 
   C  11    3.0460     8.0500     2.6379     1.5230     0.0000 
   C  12    4.5689     9.5023     4.0295     2.6379     1.5230     0.0000 
   C  13    5.4912     9.9786     4.5690     3.0460     2.6379     1.5230 
   C  14    5.2758     9.1301     4.0295     2.6379     3.0460     2.6379 
   C  15    4.0294     7.6071     2.6379     1.5230     2.6379     3.0460 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.5230     0.0000 
   C  15    2.6379     1.5230     0.0000 



ATOMIC CHARGES
   C   1    0.0274656630
   C   2    0.1008683837
   N   3   -0.2276811340
   C   4    0.1483199051
   C   5    0.0424846748
   C   6    0.0389384324
   N   7   -0.2154311694
  Br   8   -0.0488539122
   C   9    0.1401567160
   C  10   -0.0006036294
   C  11   -0.0025543816
   C  12   -0.0002682491
   C  13   -0.0000186687
   C  14   -0.0002682491
   C  15   -0.0025543816


BOND ANGLES
   7    4    5  Npl  Car  Car    120.001
   4    5    6  Car  Car  Car    119.999
   8    6    1   Br  Car  Car    120.001
   6    1    2  Car  Car  Car    120.001
   5    4    7  Car  Car  Npl    120.001
   4    7    9  Car  Npl   C3    119.998
   1    6    8  Car  Car   Br    120.001


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