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5.6.7.8-Tetrahydroquinoxaline |
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ID: B184402 CAS:34413-35-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c2c(ncc1)CCCC2 FORMULA: C8H10N2
MASS: 134.1784
EXACT MASS: 134.0843983
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 1.4875 0.0000
C 3 1.2915 0.7391 0.0000
C 4 0.7411 1.2879 0.7500 0.0000
C 5 1.2864 0.7468 1.2875 1.4859 0.0000
C 6 0.7447 1.2900 1.4900 1.2875 0.7417 0.0000
C 7 1.2875 1.9705 1.2972 0.7468 2.2326 1.9693
C 8 1.9763 1.2917 0.7504 1.2993 1.9751 2.2404
C 9 2.2420 1.9760 1.3000 1.5008 2.5875 2.6940
C 10 1.9768 2.2399 1.5008 1.3000 2.6917 2.5875
C 7 C 8 C 9 C 10
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C 7 0.0000
C 8 1.5000 0.0000
C 9 1.3014 0.7504 0.0000
C 10 0.7541 1.2993 0.7500 0.0000
ATOMIC CHARGES
N 1 -0.2453411738
N 2 -0.2453411738
C 3 0.0725031070
C 4 0.0725031070
C 5 0.1190652318
C 6 0.1190652318
C 7 0.0470399199
C 8 0.0470399199
C 9 0.0067329151
C 10 0.0067329151
BOND ANGLES
2 3 4 Nar Car Car 119.746
3 4 1 Car Car Nar 120.021
8 9 10 C3 C3 C3 119.982
9 10 7 C3 C3 C3 119.822
4 3 2 Car Car Nar 119.746
3 2 5 Car Nar Car 120.111
10 9 8 C3 C3 C3 119.982
9 8 3 C3 C3 Car 120.037
TORSION ANGLES
3 2 5 6 0.026
8 3 4 1 179.974
8 3 4 7 0.026
2 3 4 1 0.026
2 3 4 7 179.974
3 4 1 6 0.026
7 4 1 6 179.974
2 5 6 1 0.026
5 6 1 4 0.026
10 7 4 3 0.026
10 7 4 1 179.974
9 8 3 4 0.026
9 8 3 2 179.974
8 9 10 7 0.026
9 10 7 4 0.026
4 3 2 5 0.026
8 3 2 5 179.974
10 9 8 3 0.026
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