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5-AMINO-1, 2, 3-THIADIAZOLE |
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ID: API-9348 CAS:4100-41-8 Supplier:APIchem SMILES:s1nncc1N ChemMol.com FORMULA: C2H3N3S
MASS: 101.1303
EXACT MASS: 101.0047681
INTERATOMIC DISTANCES
S 1 N 2 N 3 N 4 C 5 C 6
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S 1 0.0000
N 2 1.7820 0.0000
N 3 1.6181 2.5876 0.0000
N 4 1.0000 2.5876 1.0000 0.0000
C 5 1.0000 1.0000 1.6180 1.6180 0.0000
C 6 1.6181 1.7821 1.0000 1.6180 1.0000 0.0000
H 7 2.2159 1.9762 1.4536 2.2159 1.4537 0.6199
H 8 1.9172 0.6200 3.0318 2.8491 1.4158 2.3267
H 9 2.3266 0.6199 2.8491 3.0316 1.4158 1.9172
H 7 H 8 H 9
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H 7 0.0000
H 8 2.5803 0.0000
H 9 1.9115 1.0738 0.0000
ATOMIC CHARGES
S 1 0.0510198123
N 2 -0.3502039645
N 3 -0.1476889232
N 4 -0.1087531100
C 5 0.1031601095
C 6 0.0794166505
H 7 0.0872962453
H 8 0.1428765901
H 9 0.1428765901
BOND ANGLES
5 1 4 Car S2 Nar 107.997
4 1 5 Nar S2 Car 107.997
1 5 6 S2 Car Car 108.003
8 2 5 HC Npl Car 119.997
2 5 6 Npl Car Car 125.997
9 2 5 HC Npl Car 120.003
2 5 6 Npl Car Car 125.997
5 2 8 Car Npl HC 119.997
9 2 8 HC Npl HC 120.000
5 2 9 Car Npl HC 120.003
8 2 9 HC Npl HC 120.000
6 3 4 Car Nar Nar 107.998
4 3 6 Nar Nar Car 107.998
3 6 7 Nar Car HC 126.003
TORSION ANGLES
5 1 4 3 0.026
4 1 5 2 179.974
4 1 5 6 0.026
8 2 5 1 0.026
8 2 5 6 179.974
9 2 5 1 179.974
9 2 5 6 0.026
6 3 4 1 0.026
4 3 6 5 0.026
4 3 6 7 179.974
1 5 6 3 0.026
1 5 6 7 179.974
2 5 6 3 179.974
2 5 6 7 0.026
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