SMILES:c1(cnc(cc1N)C=O)Br	

FORMULA: C6H5BrN2O
MASS: 201.0207
EXACT MASS: 199.9585248
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    3.0461     2.6380     1.5230     0.0000 
   C   5    2.6380     3.0461     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    4.5690     4.0295     2.6379     1.5230     2.6379     4.0295 
  Br   8    1.5230     2.6379     4.0295     4.5690     4.0295     2.6379 
   N   9    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 
   O  10    5.4913     5.2759     4.0295     2.6379     3.0460     4.5690 

              C   7     Br   8      N   9      O  10
              --------------------------------------------
   C   7    0.0000 
  Br   8    6.0920     0.0000 
   N   9    5.2759     3.0460     0.0000 
   O  10    1.5230     6.9793     5.4913     0.0000 



ATOMIC CHARGES
   C   1    0.0704081361
   C   2    0.1069388765
   N   3   -0.2398920678
   C   4    0.1248077397
   C   5    0.0410657616
   C   6    0.0983658817
   C   7    0.2531784524
  Br   8   -0.0459737587
   N   9   -0.1274381100
   O  10   -0.2814609114


BOND ANGLES
   8    1    2   Br  Car  Car    120.001
   1    2    3  Car  Car  Nar    119.999
   7    4    5   C2  Car  Car    120.001
   4    5    6  Car  Car  Car    119.999
   9    6    1  Npl  Car  Car    119.999
   6    1    2  Car  Car  Car    119.999
   6    1    8  Car  Car   Br    120.000
   5    4    7  Car  Car   C2    120.001
   4    7   10  Car   C2   O2    120.000
   2    1    8  Car  Car   Br    120.001
   1    6    9  Car  Car  Npl    119.999


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