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ID: 1701407950 Supplier:Focus Synthesis LLC. SMILES:n1c2c(sc1)cnnc2 FORMULA: C5H3N3S
MASS: 137.1624
EXACT MASS: 137.0047681
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 S 5 N 6
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N 1 0.0000
C 2 0.8258 0.0000
C 3 0.8249 1.3315 0.0000
C 4 1.3368 0.8245 1.3316 0.0000
S 5 1.3328 1.3264 0.8238 0.8165 0.0000
N 6 2.2319 1.4327 2.7304 1.6542 2.4584 0.0000
N 7 2.4607 1.6468 2.7222 1.4244 2.2155 0.8288
C 8 1.5085 0.8250 2.1459 1.4267 2.1056 0.8239
C 9 2.1175 1.4270 2.1492 0.8277 1.5060 1.4246
N 7 C 8 C 9
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N 7 0.0000
C 8 1.4242 0.0000
C 9 0.8120 1.6409 0.0000
ATOMIC CHARGES
N 1 -0.2345917499
C 2 0.1103819475
C 3 0.1345693162
C 4 0.0710498778
S 5 -0.0628243735
N 6 -0.1447281326
N 7 -0.1457295008
C 8 0.1417095850
C 9 0.1301630303
BOND ANGLES
4 5 3 Car S2 Car 108.552
5 3 1 S2 Car Nar 107.874
7 9 4 Nar Car Car 120.609
9 4 2 Car Car Car 119.461
3 5 4 Car S2 Car 108.552
5 4 2 S2 Car Car 107.858
4 9 7 Car Car Nar 120.609
9 7 6 Car Nar Nar 120.506
TORSION ANGLES
4 2 1 3 0.026
8 2 1 3 179.974
5 3 1 2 0.026
9 4 2 1 179.974
9 4 2 8 0.026
5 4 2 1 0.026
5 4 2 8 179.974
4 5 3 1 0.026
7 6 8 2 0.026
9 7 6 8 0.026
6 8 2 1 179.974
6 8 2 4 0.026
7 9 4 2 0.026
7 9 4 5 179.974
3 5 4 2 0.026
3 5 4 9 179.974
4 9 7 6 0.026
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