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ID: 1701407946 Supplier:Focus Synthesis LLC. SMILES:n1sc2c(c(ncn2)N)c1C FORMULA: C6H6N4S
MASS: 166.2036
EXACT MASS: 166.0313172
INTERATOMIC DISTANCES
N 1 C 2 S 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.3374 0.0000
S 3 0.8276 1.3406 0.0000
C 4 1.3375 0.8259 0.8296 0.0000
C 5 2.1471 0.8201 2.1147 1.4223 0.0000
C 6 0.8310 0.8310 1.3472 1.3441 1.5083 0.0000
N 7 2.1503 1.4295 1.5095 0.8242 1.6434 2.1236
N 8 2.7281 1.4266 2.4606 1.6421 0.8262 2.2318
C 9 2.7300 1.6483 2.2298 1.4265 1.4222 2.4679
N 10 2.5746 1.4187 2.7557 2.1726 0.8217 1.7841
C 11 1.4897 1.4486 2.1457 2.1253 1.8282 0.8154
N 7 N 8 C 9 N 10 C 11
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N 7 0.0000
N 8 1.4186 0.0000
C 9 0.8241 0.8134 0.0000
N 10 2.4651 1.4294 2.1726 0.0000
C 11 2.8580 2.6464 3.0652 1.7191 0.0000
ATOMIC CHARGES
N 1 -0.2118862094
C 2 0.0742347360
S 3 0.0321423785
C 4 0.1338471629
C 5 0.1744994805
C 6 0.0719788905
N 7 -0.2157577665
N 8 -0.2056168524
C 9 0.2006485506
N 10 -0.1070369865
C 11 0.0529466156
BOND ANGLES
2 4 3 Car Car S2 108.155
4 3 1 Car S2 Nar 107.616
8 9 7 Nar Car Nar 120.068
9 7 4 Car Nar Car 119.867
3 4 2 S2 Car Car 108.155
4 2 6 Car Car Car 108.437
7 9 8 Nar Car Nar 120.068
9 8 5 Car Nar Car 120.320
TORSION ANGLES
5 2 6 1 179.974
5 2 6 11 0.026
4 2 6 1 0.026
4 2 6 11 179.974
4 3 1 6 0.026
7 4 3 1 179.974
2 4 3 1 0.026
8 5 2 6 179.974
8 5 2 4 0.026
10 5 2 6 0.026
10 5 2 4 179.974
2 6 1 3 0.026
11 6 1 3 179.974
9 7 4 3 179.974
9 7 4 2 0.026
9 8 5 2 0.026
9 8 5 10 179.974
8 9 7 4 0.026
3 4 2 6 0.026
3 4 2 5 179.974
7 4 2 6 179.974
7 4 2 5 0.026
7 9 8 5 0.026
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