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(+)-(6R)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole |
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ID: API-28730 CAS:106092-11-9 Supplier:APIchem SMILES:n1c(sc2c1CC[C@H](C2)N)N ChemMol.com FORMULA: C7H11N3S
MASS: 169.2473
EXACT MASS: 169.0673684
INTERATOMIC DISTANCES
N 1 C 2 C 3 S 4 C 5 C 6
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N 1 0.0000
C 2 1.2168 0.0000
C 3 0.7493 1.2136 0.0000
S 4 1.2125 0.7525 0.7460 0.0000
C 5 0.7537 0.7500 1.2136 1.2135 0.0000
C 6 1.9180 0.7426 1.9468 1.3694 1.2900 0.0000
C 7 1.3707 1.3044 1.9532 1.9269 0.7510 1.5000
N 8 1.3342 1.9408 0.7500 1.3324 1.9408 2.6557
C 9 2.2399 1.2958 2.4785 2.0255 1.4972 0.7463
C 10 2.0260 1.4972 2.4785 2.2381 1.2958 1.2921
N 11 2.7887 1.6548 2.8616 2.2593 2.0948 0.9148
H 12 2.8405 2.0220 3.1718 2.7621 2.0874 1.4779
C 7 N 8 C 9 C 10 N 11 H 12
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C 7 0.0000
N 8 2.6604 0.0000
C 9 1.3065 3.2219 0.0000
C 10 0.7546 3.2219 0.7500 0.0000
N 11 2.0400 3.5656 0.7499 1.4874 0.0000
H 12 1.6573 3.9208 0.7430 0.9060 1.0600 0.0000
ATOMIC CHARGES
N 1 -0.2261750829
C 2 0.0245960114
C 3 0.1999544137
S 4 -0.0530960081
C 5 0.0630669247
C 6 0.0478689517
C 7 0.0471870877
N 8 -0.0997842258
C 9 0.0634989956
C 10 0.0202988958
N 11 -0.1382218936
H 12 0.0508059299
BOND ANGLES
4 2 5 S2 Car Car 107.734
2 5 1 Car Car Nar 108.031
11 9 10 N3 C3 C3 165.189
9 10 7 C3 C3 C3 120.528
12 9 10 HC C3 C3 74.720
9 10 7 C3 C3 C3 120.528
6 9 10 C3 C3 C3 119.430
9 10 7 C3 C3 C3 120.528
10 9 11 C3 C3 N3 165.189
12 9 11 HC C3 N3 90.469
6 9 11 C3 C3 N3 75.381
10 9 12 C3 C3 HC 74.720
11 9 12 N3 C3 HC 90.469
6 9 12 C3 C3 HC 165.850
5 2 4 Car Car S2 107.734
2 4 3 Car S2 Car 108.174
10 9 6 C3 C3 C3 119.430
9 6 2 C3 C3 Car 120.981
11 9 6 N3 C3 C3 75.381
9 6 2 C3 C3 Car 120.981
12 9 6 HC C3 C3 165.850
9 6 2 C3 C3 Car 120.981
TORSION ANGLES
6 2 5 1 179.974
6 2 5 7 0.026
4 2 5 1 0.026
4 2 5 7 179.974
4 3 1 5 0.026
8 3 1 5 179.974
2 4 3 1 0.026
2 4 3 8 179.974
2 5 1 3 0.026
7 5 1 3 179.974
9 6 2 5 0.026
9 6 2 4 179.974
10 7 5 2 0.026
10 7 5 1 179.974
11 9 10 7 179.974
12 9 10 7 179.974
6 9 10 7 0.026
9 10 7 5 0.026
5 2 4 3 0.026
6 2 4 3 179.974
10 9 6 2 0.026
11 9 6 2 179.974
12 9 6 2 179.974
CHIRAL ATOMS
C 9 is chiral: clockwise
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