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5,7-dichloro-2,3-dihydrothieno[3,4-b][1,4]dioxine |
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ID: B187257 CAS:225518-49-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(c(sc1Cl)Cl)OCCO2 FORMULA: C6H4Cl2O2S
MASS: 211.0658
EXACT MASS: 209.9309057
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 S 5 O 6
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C 1 0.0000
C 2 0.7417 0.0000
C 3 1.2009 0.7472 0.0000
C 4 0.7510 1.2110 1.2042 0.0000
S 5 1.2058 1.2109 0.7460 0.7426 0.0000
O 6 0.7546 1.2993 1.9180 1.3703 1.9484 0.0000
O 7 1.2921 0.7504 1.3707 1.9210 1.9516 1.5000
Cl 8 1.3406 1.9414 1.9381 0.7551 1.3378 1.6884
Cl 9 1.9365 1.3405 0.7589 1.9396 1.3400 2.6169
C 10 1.4936 1.2917 2.0159 2.2343 2.4723 1.3024
C 11 1.2917 1.4895 2.2252 2.0182 2.4685 0.7475
O 7 Cl 8 Cl 9 C 10 C 11
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O 7 0.0000
Cl 8 2.6126 0.0000
Cl 9 1.6988 2.6458 0.0000
C 10 0.7391 2.8085 2.4298 0.0000
C 11 1.2879 2.4265 2.8059 0.7500 0.0000
ATOMIC CHARGES
C 1 0.1902257705
C 2 0.1902257705
C 3 0.1248015913
C 4 0.1248015913
S 5 -0.0578866989
O 6 -0.4669472445
O 7 -0.4669472445
Cl 8 -0.0718251716
Cl 9 -0.0718251716
C 10 0.2526884036
C 11 0.2526884036
BOND ANGLES
5 3 2 S2 Car Car 108.383
3 2 1 Car Car Car 107.526
10 7 2 C3 O3 Car 120.273
7 2 1 O3 Car Car 119.982
2 3 5 Car Car S2 108.383
3 5 4 Car S2 Car 107.993
2 7 10 Car O3 C3 120.273
7 10 11 O3 C3 C3 119.746
TORSION ANGLES
3 2 1 4 0.026
3 2 1 6 179.974
7 2 1 4 179.974
7 2 1 6 0.026
9 3 2 1 179.974
9 3 2 7 0.026
5 3 2 1 0.026
5 3 2 7 179.974
5 4 1 2 0.026
5 4 1 6 179.974
8 4 1 2 179.974
8 4 1 6 0.026
3 5 4 1 0.026
3 5 4 8 179.974
11 6 1 2 0.026
11 6 1 4 179.974
10 7 2 1 0.026
10 7 2 3 179.974
7 10 11 6 0.026
10 11 6 1 0.026
2 3 5 4 0.026
9 3 5 4 179.974
2 7 10 11 0.026
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