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3-methylisoquinoline
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ID: Cs00393
CAS:1125-80-0 Supplier:Clousem SMILES:c1ccc2c(c1)cc(nc2)C FORMULA: C10H9N
MASS: 143.1852
EXACT MASS: 143.0734993
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 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 2.6380 1.5230 2.6379 4.0295
N 8 5.4912 5.2758 4.0295 2.6379 3.0460 4.5690
C 9 5.2758 5.4912 4.5690 3.0460 2.6379 4.0295
C 10 4.0295 4.5690 4.0295 2.6379 1.5230 2.6380
C 11 6.6386 6.9793 6.0921 4.5690 4.0295 5.2759
C 7 N 8 C 9 C 10 C 11
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C 7 0.0000
N 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
C 10 3.0460 2.6379 1.5230 0.0000
C 11 4.0295 2.6379 1.5230 2.6379 0.0000
ATOMIC CHARGES
C 1 0.0000017139
C 2 0.0000492456
C 3 0.0015456599
C 4 0.0191594559
C 5 0.0026684645
C 6 0.0000869834
C 7 0.0983973842
N 8 -0.2481395481
C 9 0.0593934977
C 10 0.0147478982
C 11 0.0520892449
BOND ANGLES
7 4 5 Car Car Car 119.999
4 5 6 Car Car Car 119.999
5 4 7 Car Car Car 119.999
4 7 8 Car Car Nar 120.000
11 9 10 C3 Car Car 120.000
9 10 5 Car Car Car 120.000
10 9 11 Car Car C3 120.000
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 10 179.974
7 4 5 6 179.974
7 4 5 10 0.026
4 5 6 1 0.026
10 5 6 1 179.974
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 10 0.026
7 8 9 11 179.974
8 9 10 5 0.026
11 9 10 5 179.974
9 10 5 4 0.026
9 10 5 6 179.974
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