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8-isopropyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride

8-isopropyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride ID: BBC/391
Supplier:Aronis

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SMILES:n12c3c(c4c1ccc(c4)C(C)C)CCCC3NCC2.Cl	
FORMULA: C17H23ClN2
MASS: 290.8309
EXACT MASS: 290.1549764
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3023     0.0000 
   C   3    2.2538     1.2999     0.0000 
   C   4    2.3495     2.0953     1.2929     0.0000 
   C   5    1.2784     2.0824     2.3408     1.7068     0.0000 
   C   6    3.5447     3.3851     2.4166     1.2935     2.6075     0.0000 
   C   7    2.3951     3.3709     3.5386     2.6034     1.2929     2.9974 
   C   8    4.0103     4.2282     3.5047     2.2295     2.8132     1.2810 
   C   9    2.2391     1.2846     2.2392     3.3107     3.2959     4.5740 
   N  10    2.5813     2.2362     3.4266     4.3250     3.8397     5.6177 
   C  11    3.4998     4.2306     4.0195     2.8138     2.2414     2.6034 
   C  12    1.2644     2.2248     3.4089     3.6130     2.3252     4.7870 
   C  13    3.4273     2.2385     1.2846     2.3561     3.6247     3.1212 
   C  14    5.2796     5.3725     4.4749     3.2908     4.1070     2.0589 
   C  15    2.2363     2.5855     3.8854     4.4532     3.4769     5.7151 
  Cl  16    5.4673     4.7852     5.6296     6.7990     6.6828     8.0334 
   C  17    3.8803     2.5781     2.2426     3.4990     4.4429     4.4057 
   C  18    3.4214     2.2318     2.5845     3.8570     4.3089     4.9875 
   C  19    5.8288     5.6308     4.5215     3.5694     4.8033     2.2928 
   C  20    6.2021     6.4718     5.6786     4.4405     4.9557     3.2861 

              C   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6052     0.0000 
   C   9    4.5558     5.4932     0.0000 
   N  10    4.9608     6.3858     1.2988     0.0000 
   C  11    1.2935     1.7100     5.4939     6.0769     0.0000 
   C  12    3.0797     5.1382     2.5781     2.2385     4.3374     0.0000 
   C  13    4.8026     4.3642     2.5866     3.8854     5.1694     4.4632 
   C  14    3.8491     1.2998     6.6013     7.5775     2.7734     6.4301 
   C  15    4.3670     6.2466     2.2396     1.2846     5.6007     1.3101 
  Cl  16    7.8619     8.9981     3.5066     2.9292     8.9211     5.1245 
   C  17    5.7079     5.6212     2.2248     3.4092     6.2621     4.6413 
   C  18    5.6003     6.0837     1.2905     2.2417     6.3897     3.8685 
   C  19    4.8346     2.2464     6.7532     7.8661     3.9188     7.0575 
   C  20    4.3892     2.2449     7.7320     8.6264     3.1325     7.2599 

              C  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0985     0.0000 
   C  15    4.6639     7.5136     0.0000 
  Cl  16    5.4579    10.0812     3.9356     0.0000 
   C  17    1.3142     6.4064     4.4643     4.3450     0.0000 
   C  18    2.2451     7.0449     3.4161     3.2136     1.2754     0.0000 
   C  19    4.8166     1.2999     8.0079    10.1218     6.1196     6.9595 
   C  20    6.3728     1.2921     8.4293    11.2335     7.6752     8.2617 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    2.2495     0.0000 



ATOMIC CHARGES
   N   1   -0.3281825874
   C   2    0.0489456199
   C   3   -0.0078037886
   C   4    0.0126267149
   C   5    0.0593845849
   C   6   -0.0031191527
   C   7    0.0168466210
   C   8   -0.0224182764
   C   9    0.1104022951
   N  10   -0.2115110567
   C  11   -0.0027956173
   C  12    0.1245182607
   C  13    0.0276360164
   C  14    0.0223538349
   C  15    0.1134828110
  Cl  16    0.0000000000
   C  17    0.0065468990
   C  18    0.0237168886
   C  19    0.0046849664
   C  20    0.0046849664


BOND ANGLES
   2    1    5  Car  Nar  Car    107.589
   2    1   12  Car  Nar   C3    120.167
   5    1   12  Car  Nar   C3    132.244
   1    2    3  Nar  Car  Car    120.018
   1    2    9  Nar  Car   C3    119.897
   3    2    9  Car  Car   C3    120.084
   2    3   13  Car  Car   C3    120.022
   2    3    4  Car  Car  Car    107.824
   4    3   13  Car  Car   C3    132.154
   5    4    6  Car  Car  Car    120.072
   3    4    5  Car  Car  Car    101.692
   3    4    6  Car  Car  Car    138.236
   1    5    4  Nar  Car  Car    102.876
   4    5    7  Car  Car  Car    119.794
   1    5    7  Nar  Car  Car    137.330
   4    6    8  Car  Car  Car    119.990
   5    7   11  Car  Car  Car    120.134
  11    8   14  Car  Car   C3    133.824
   6    8   11  Car  Car  Car    120.340
   6    8   14  Car  Car   C3    105.836
   2    9   18  Car   C3   C3    120.156
   2    9   10  Car   C3   N3    119.906
  10    9   18   N3   C3   C3    119.939
   9   10   15   C3   N3   C3    120.200
   7   11    8  Car  Car  Car    119.670
   1   12   15  Nar   C3   C3    120.586
   3   13   17  Car   C3   C3    119.292
   8   14   19  Car   C3   C3    119.558
   8   14   20  Car   C3   C3    120.021
  19   14   20   C3   C3   C3    120.422
  10   15   12   N3   C3   C3    119.243
  13   17   18   C3   C3   C3    120.209
   9   18   17   C3   C3   C3    120.237


TORSION ANGLES
   3    2    1    5      0.026
   3    2    1   12    179.974
   9    2    1    5    179.974
   9    2    1   12      0.026
  13    3    2    1    179.974
  13    3    2    9      0.026
   4    3    2    1      0.026
   4    3    2    9    179.974
   6    4    5    1    179.974
   6    4    5    7      0.026
   3    4    5    1      0.026
   3    4    5    7    179.974
   4    5    1    2      0.026
   4    5    1   12    179.974
   7    5    1    2    179.974
   7    5    1   12      0.026
   8    6    4    5      0.026
   8    6    4    3    179.974
  11    7    5    4      0.026
  11    7    5    1    179.974
  14    8   11    7    179.974
   6    8   11    7      0.026
  18    9    2    1    179.974
  18    9    2    3      0.026
  10    9    2    1      0.026
  10    9    2    3    179.974
   9   10   15   12      0.026
   8   11    7    5      0.026
  15   12    1    2      0.026
  15   12    1    5    179.974
  17   13    3    2      0.026
  17   13    3    4    179.974
  19   14    8   11    179.974
  19   14    8    6      0.026
  20   14    8   11      0.026
  20   14    8    6    179.974
  10   15   12    1      0.026
  13   17   18    9      0.026
  17   18    9    2      0.026
  17   18    9   10    179.974
   5    4    3    2      0.026
   5    4    3   13    179.974
   6    4    3    2    179.974
   6    4    3   13      0.026
  15   10    9    2      0.026
  15   10    9   18    179.974
  11    8    6    4      0.026
  14    8    6    4    179.974
  18   17   13    3      0.026


CHIRAL ATOMS
  18   17   13    3      0.026