SMILES:c1(cncc(c1)NCc1ccccc1)Br	

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 
  Br   7    1.5177     2.6333     4.0245     4.5637     4.0244     2.6333 
   N   8    4.0245     4.5637     4.0245     2.6334     1.5178     2.6333 
   C   9    5.2713     5.4862     4.5637     3.0408     2.6334     4.0255 
   C  10    6.6338     6.9741     6.0867     4.5637     4.0245     5.2712 
   C  11    7.9092     8.0540     6.9741     5.4862     5.2713     6.6343 
   C  12    9.2593     9.5060     8.4744     6.9741     6.6338     7.9091 
   C  13    9.5060     9.9817     9.1327     7.6097     6.9741     8.0539 
   C  14    8.4745     9.1328     8.4745     6.9741     6.0868     6.9741 
   C  15    6.9741     7.6097     6.9741     5.4862     4.5637     5.4861 

             Br   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Br   7    0.0000 
   N   8    5.2666     0.0000 
   C   9    6.6295     1.5230     0.0000 
   C  10    7.9045     2.6379     1.5230     0.0000 
   C  11    9.2549     4.0295     2.6379     1.5230     0.0000 
   C  12   10.5424     5.2758     4.0294     2.6379     1.5230     0.0000 
   C  13   10.6518     5.4912     4.5689     3.0460     2.6379     1.5230 
   C  14    9.5022     4.5690     4.0295     2.6379     3.0460     2.6379 
   C  15    8.0499     3.0460     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    0.0549930069
   C   2    0.1056091469
   N   3   -0.2404546019
   C   4    0.1149216916
   C   5    0.0853122329
   C   6    0.0259273165
  Br   7   -0.0473388367
   N   8   -0.2312266105
   C   9    0.1385785925
   C  10   -0.0006566514
   C  11   -0.0025550573
   C  12   -0.0002682518
   C  13   -0.0000186687
   C  14   -0.0002682518
   C  15   -0.0025550573


BOND ANGLES
   7    1    2   Br  Car  Car    120.003
   1    2    3  Car  Car  Nar    119.999
   8    5    6  Npl  Car  Car    119.998
   5    6    1  Car  Car  Car    120.000
   2    1    7  Car  Car   Br    120.003
   6    5    8  Car  Car  Npl    119.998
   5    8    9  Car  Npl   C3    120.000


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