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ID: Supplier:Focus Synthesis LLC. SMILES:S(=O)(=O)(c1c(snc1)C)N FORMULA: C4H6N2O2S2
MASS: 178.2326
EXACT MASS: 177.9870694
INTERATOMIC DISTANCES
S 1 C 2 C 3 N 4 S 5 C 6
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S 1 0.0000
C 2 0.8328 0.0000
C 3 1.4927 0.8250 0.0000
N 4 2.1419 1.3410 1.3371 0.0000
S 5 2.1539 1.3401 0.8288 0.8247 0.0000
C 6 1.4552 0.8213 1.3350 0.8389 1.3435 0.0000
O 7 0.8300 1.1696 1.9916 2.1144 2.4269 1.2819
O 8 0.8240 1.1695 1.3543 2.4532 2.1706 1.9803
N 9 0.8212 1.6540 2.2627 2.9480 2.9674 2.2114
C 10 1.8394 1.4777 0.8266 2.1349 1.4670 2.1383
O 7 O 8 N 9 C 10
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O 7 0.0000
O 8 1.6540 0.0000
N 9 1.1695 1.1696 0.0000
C 10 2.5403 1.2932 2.4376 0.0000
ATOMIC CHARGES
S 1 0.0952351090
C 2 0.1480623355
C 3 0.0457564284
N 4 -0.2064880544
S 5 0.0100535065
C 6 0.1274313918
O 7 -0.1502398264
O 8 -0.1502398264
N 9 0.0392662944
C 10 0.0411626416
BOND ANGLES
5 4 6 S2 Nar Car 107.715
4 6 2 Nar Car Car 107.742
6 4 5 Car Nar S2 107.715
4 5 3 Nar S2 Car 107.919
TORSION ANGLES
3 2 1 7 179.974
3 2 1 8 0.026
3 2 1 9 179.974
6 2 1 7 0.026
6 2 1 8 179.974
6 2 1 9 0.026
5 3 2 1 179.974
5 3 2 6 0.026
10 3 2 1 0.026
10 3 2 6 179.974
5 4 6 2 0.026
4 5 3 2 0.026
4 5 3 10 179.974
4 6 2 1 179.974
4 6 2 3 0.026
6 4 5 3 0.026
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