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8-isopropyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride |
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ID: BBC/391 Supplier:Aronis 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
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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
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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
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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
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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
3 4 5 Car Car Car 101.692
4 5 1 Car Car Nar 102.876
6 8 11 Car Car Car 120.340
8 11 7 Car Car Car 119.670
9 10 15 C3 N3 C3 120.200
10 15 12 N3 C3 C3 119.243
13 17 18 C3 C3 C3 120.209
17 18 9 C3 C3 C3 120.237
5 4 3 Car Car Car 101.692
4 3 2 Car Car Car 107.824
15 10 9 C3 N3 C3 120.200
10 9 2 N3 C3 Car 119.906
11 8 6 Car Car Car 120.340
8 6 4 Car Car Car 119.990
18 17 13 C3 C3 C3 120.209
17 13 3 C3 C3 Car 119.292
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
N 1 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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