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2-Methylbenzo[c,d]indole |
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ID: CHH14027 CAS:40484-49-9 Supplier:ChemiK Co.,Ltd. SMILES:N1=C2C3(C(=C1)C=CC=C3)C=C(C=C2)C FORMULA: C13H11N
MASS: 181.2331
EXACT MASS: 181.0891494
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8938 0.0000
C 3 1.4462 0.8938 0.0000
C 4 1.4462 1.4461 0.8937 0.0000
C 5 2.2917 2.3277 1.6329 0.8938 0.0000
C 6 2.6682 2.9573 2.4139 1.5480 0.8938 0.0000
C 7 2.4139 2.9573 2.6682 1.7875 1.5481 0.8938
C 8 1.6329 2.3277 2.2916 1.5480 1.7875 1.5480
C 9 0.8937 1.4461 1.4462 0.8938 1.5481 1.7875
C 10 2.3278 2.2916 1.5480 0.8937 0.1868 1.0671
C 11 2.9573 2.6682 1.7875 1.5480 1.0671 1.8197
C 12 2.9574 2.4139 1.5480 1.7875 1.7339 2.5965
C 13 2.3278 1.6330 0.8937 1.5480 1.9417 2.8283
C 14 3.5603 3.8038 3.1766 2.3646 1.5480 0.8938
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.8937 0.0000
C 9 1.5480 0.8937 0.0000
C 10 1.7339 1.9417 1.6330 0.0000
C 11 2.5965 2.8283 2.4139 0.8937 0.0000
C 12 3.2659 3.2946 2.6682 1.5480 0.8937 0.0000
C 13 3.2947 3.0790 2.2916 1.7875 1.5480 0.8937
C 14 1.5481 2.3646 2.6813 1.6647 2.1095 2.9916
C 13 C 14
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C 13 0.0000
C 14 3.4307 0.0000
ATOMIC CHARGES
N 1 -0.2475175740
C 2 0.0951366375
C 3 0.0090954183
C 4 0.0922013186
C 5 -0.0172382997
C 6 -0.0251123460
C 7 -0.0033058626
C 8 0.0152970239
C 9 0.0696444487
C 10 -0.0130013193
C 11 -0.0035966437
C 12 -0.0005445462
C 13 -0.0017772107
C 14 0.0307189552
BOND ANGLES
9 1 2 C2 N2 C2 107.996
1 2 3 N2 C2 C2 108.007
13 3 4 C2 C2 C3 120.000
3 4 5 C2 C3 C2 131.997
3 4 9 C2 C3 C2 108.001
3 4 10 C2 C3 C2 120.001
9 4 5 C2 C3 C2 120.002
4 5 6 C3 C2 C2 119.997
10 4 5 C2 C3 C2 11.996
4 5 6 C3 C2 C2 119.997
14 6 7 C3 C2 C2 120.002
6 7 8 C2 C2 C2 119.996
2 1 9 C2 N2 C2 107.996
5 4 9 C2 C3 C2 120.002
10 4 9 C2 C3 C2 131.998
4 3 13 C3 C2 C2 120.000
5 4 10 C2 C3 C2 11.996
4 10 11 C3 C2 C2 119.999
9 4 10 C2 C3 C2 131.998
4 10 11 C3 C2 C2 119.999
7 6 14 C2 C2 C3 120.002
TORSION ANGLES
9 1 2 3 0.026
1 2 3 4 0.026
1 2 3 13 179.974
2 3 4 5 179.974
2 3 4 9 0.026
2 3 4 10 179.974
13 3 4 5 0.026
13 3 4 9 179.974
13 3 4 10 0.026
3 4 5 6 179.974
9 4 5 6 0.026
10 4 5 6 179.974
4 5 6 7 0.026
4 5 6 14 179.974
5 6 7 8 0.026
14 6 7 8 179.974
6 7 8 9 0.026
7 8 9 1 179.974
7 8 9 4 0.026
2 1 9 8 179.974
2 1 9 4 0.026
3 4 9 8 179.974
3 4 9 1 0.026
5 4 9 8 0.026
5 4 9 1 179.974
10 4 9 8 0.026
10 4 9 1 179.974
4 10 11 12 0.026
10 11 12 13 0.026
11 12 13 3 0.026
2 3 13 12 179.974
4 3 13 12 0.026
3 4 10 11 0.026
5 4 10 11 179.974
9 4 10 11 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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