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4-BROMOISOQUINOLINE
4-BROMOISOQUINOLINE ID: CHH16531
CAS:1532-97-4
Supplier:ChemiK Co.,Ltd.

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SMILES:c1ncc(c2ccccc12)Br	
FORMULA: C9H6BrN
MASS: 208.0546
EXACT MASS: 206.9683612
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7174     0.0000 
   C   3    1.2427     0.7175     0.0000 
   C   4    1.4350     1.2428     0.7175     0.0000 
   C   5    1.2427     1.4350     1.2427     0.7175     0.0000 
   C   6    1.8984     2.1525     1.8983     1.2428     0.7175     0.0000 
   C   7    2.1525     2.5870     2.4855     1.8984     1.2428     0.7175 
   C   8    1.8984     2.4855     2.5870     2.1526     1.4350     1.2428 
   C   9    1.2428     1.8983     2.1525     1.8984     1.2427     1.4350 
   C  10    0.7175     1.2427     1.4350     1.2428     0.7175     1.2428 
  Br  11    2.1525     1.8983     1.2428     0.7175     1.2428     1.4350 

              C   7      C   8      C   9      C  10     Br  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    0.7175     0.0000 
   C   9    1.2427     0.7175     0.0000 
   C  10    1.4350     1.2428     0.7175     0.0000 
  Br  11    2.1526     2.5871     2.4855     1.8984     0.0000 



ATOMIC CHARGES
   C   1    0.0988688072
   N   2   -0.2418032144
   C   3    0.1055163078
   C   4    0.0536959658
   C   5    0.0092305990
   C   6    0.0005876760
   C   7    0.0000173110
   C   8    0.0000496327
   C   9    0.0015613061
   C  10    0.0196577921
  Br  11   -0.0473821832


BOND ANGLES
   2    1   10  Nar  Car  Car    120.005
   1    2    3  Car  Nar  Car    119.999
   2    3    4  Nar  Car  Car    120.006
   3    4    5  Car  Car  Car    119.991
   3    4   11  Car  Car   Br    120.006
   5    4   11  Car  Car   Br    120.002
   4    5    6  Car  Car  Car    119.995
   4    5   10  Car  Car  Car    120.002
   6    5   10  Car  Car  Car    120.002
   5    6    7  Car  Car  Car    119.995
   6    7    8  Car  Car  Car    120.002
   7    8    9  Car  Car  Car    119.995
   8    9   10  Car  Car  Car    120.009
   1   10    9  Car  Car  Car    120.009
   5   10    9  Car  Car  Car    119.995
   1   10    5  Car  Car  Car    119.995


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