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2-ethyl-6-hydroxybenzonitrile
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ID: Cs00261
CAS:1243377-83-4 Supplier:Clousem SMILES:c1ccc(c(c1O)C#N)CC FORMULA: C9H9NO
MASS: 147.1739
EXACT MASS: 147.0684139
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
O 7 2.6380 4.0296 4.5691 4.0296 2.6380 1.5231
C 8 4.0295 4.5690 4.0295 2.6379 1.5230 2.6380
N 9 5.4912 6.0920 5.4913 4.0295 3.0460 4.0295
C 10 4.5690 4.0295 2.6380 1.5230 2.6379 4.0295
C 11 5.4912 5.2758 4.0295 2.6379 3.0460 4.5690
O 7 C 8 N 9 C 10 C 11
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O 7 0.0000
C 8 3.0461 0.0000
N 9 4.0295 1.5230 0.0000
C 10 5.2760 3.0460 4.0295 0.0000
C 11 5.4913 2.6379 3.0460 1.5230 0.0000
ATOMIC CHARGES
C 1 0.0427153411
C 2 0.0030002405
C 3 -0.0033981996
C 4 -0.0094278898
C 5 0.1032795714
C 6 0.2049069289
O 7 -0.2858612646
C 8 0.1033278710
N 9 -0.1907381079
C 10 0.0271511898
C 11 0.0050443192
BOND ANGLES
10 4 5 C3 Car Car 119.999
4 5 6 Car Car Car 119.999
4 5 8 Car Car C1 119.999
8 5 6 C1 Car Car 120.002
5 6 1 Car Car Car 120.000
5 6 7 Car Car O3 119.999
7 6 1 O3 Car Car 120.001
6 1 2 Car Car Car 120.001
1 6 7 Car Car O3 120.001
6 5 8 Car Car C1 120.002
5 8 9 Car C1 N1 179.974
5 4 10 Car Car C3 119.999
4 10 11 Car C3 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 10 179.974
3 4 5 6 0.026
3 4 5 8 179.974
10 4 5 6 179.974
10 4 5 8 0.026
4 5 6 1 0.026
4 5 6 7 179.974
8 5 6 1 179.974
8 5 6 7 0.026
5 6 1 2 0.026
7 6 1 2 179.974
4 5 8 9 179.974
6 5 8 9 0.026
3 4 10 11 179.974
5 4 10 11 0.026
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