SMILES:c1(cc(CBr)ccc1)c1ccccc1	

FORMULA: C13H11Br
MASS: 247.1304
EXACT MASS: 246.0044124
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4     Br   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3871     0.0000 
   C   3    1.3763     2.3875     0.0000 
   C   4    2.4000     1.3871     3.6544     0.0000 
  Br   5    4.7500     3.6200     5.9796     2.3500     0.0000 
   C   6    1.3875     2.4042     2.3980     2.7722     4.9450     0.0000 
   C   7    2.3970     2.7708     3.6575     2.3970     4.1057     1.3830 
   C   8    3.6397     2.3750     4.7625     1.3592     1.3656     4.1314 
   C   9    2.3908     2.7572     1.3792     4.1444     6.2938     3.6605 
   C  10    2.3750     3.6421     1.3763     4.7750     7.1250     2.7506 
   C  11    2.7722     2.4042     4.1485     1.3875     2.7227     2.4000 
   C  12    3.6298     4.7625     2.3750     6.0030     8.3426     4.1269 
   C  13    3.6431     4.1294     2.3836     5.5165     7.6463     4.7815 
   C  14    4.1227     4.9582     2.7464     6.3132     8.5706     4.9679 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.6399     0.0000 
   C   9    4.7878     4.9617     0.0000 
   C  10    4.1336     5.9891     2.3908     0.0000 
   C  11    1.3830     2.3809     4.9859     4.9725     0.0000 
   C  12    5.5099     7.1375     2.7464     1.3763     6.3160     0.0000 
   C  13    6.0152     6.3028     1.3722     2.7625     6.3264     2.3836 
   C  14    6.3170     7.2719     2.3750     2.3908     6.8949     1.3792 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3722     0.0000 



ATOMIC CHARGES
   C   1   -0.0002864376
   C   2   -0.0034066206
   C   3   -0.0000094406
   C   4   -0.0107511867
  Br   5   -0.0756130801
   C   6   -0.0000192436
   C   7   -0.0002958777
   C   8    0.0937888730
   C   9   -0.0000001215
   C  10   -0.0000001215
   C  11   -0.0034067421
   C  12   -0.0000000005
   C  13   -0.0000000005
   C  14    0.0000000000


BOND ANGLES
   4   11    7  Car  Car  Car    119.809
  11    7    6  Car  Car  Car    120.382
  13   14   12  Car  Car  Car    120.069
  14   12   10  Car  Car  Car    120.368
   7   11    4  Car  Car  Car    119.809
  11    4    2  Car  Car  Car    120.107
  12   14   13  Car  Car  Car    120.069
  14   13    9  Car  Car  Car    119.863


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