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ID: 1701407903 Supplier:Focus Synthesis LLC. SMILES:S(=O)(=O)(c1c(nsc1)C)O FORMULA: C4H5NO3S2
MASS: 179.2174
EXACT MASS: 178.9710850
INTERATOMIC DISTANCES
S 1 C 2 C 3 N 4 S 5 C 6
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S 1 0.0000
C 2 0.8239 0.0000
C 3 1.4467 0.8250 0.0000
N 4 2.1263 1.3371 0.8293 0.0000
S 5 2.1476 1.3403 1.3386 0.8221 0.0000
C 6 1.4857 0.8202 1.3314 1.3334 0.8323 0.0000
O 7 0.8209 1.1609 1.2724 2.0953 2.4142 1.9787
O 8 0.8122 1.1401 1.9548 2.4223 2.1503 1.3316
O 9 0.8091 1.6329 2.1920 2.9205 2.9491 2.2432
C 10 1.8339 1.5149 0.8285 1.4314 2.1188 2.1498
O 7 O 8 O 9 C 10
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O 7 0.0000
O 8 1.6329 0.0000
O 9 1.1567 1.1609 0.0000
C 10 1.2547 2.5304 2.3963 0.0000
ATOMIC CHARGES
S 1 0.1425426653
C 2 0.1582094738
C 3 0.0872671578
N 4 -0.2120481109
S 5 0.0145992038
C 6 0.0769484283
O 7 -0.1396124815
O 8 -0.1396124815
O 9 -0.0425644054
C 10 0.0542705503
BOND ANGLES
5 4 3 S2 Nar Car 108.302
4 3 2 Nar Car Car 107.846
3 4 5 Car Nar S2 108.302
4 5 6 Nar S2 Car 107.401
TORSION ANGLES
3 2 1 7 0.026
3 2 1 8 179.974
3 2 1 9 179.974
6 2 1 7 179.974
6 2 1 8 0.026
6 2 1 9 0.026
4 3 2 1 179.974
4 3 2 6 0.026
10 3 2 1 0.026
10 3 2 6 179.974
5 4 3 2 0.026
5 4 3 10 179.974
4 5 6 2 0.026
5 6 2 1 179.974
5 6 2 3 0.026
3 4 5 6 0.026
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