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6-Amidino-2-naphthol methanesulfonate |
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ID: API-30921 CAS:82957-06-0 Supplier:APIchem SMILES:c1c(ccc2cc(ccc12)C(=N)N)OS(=O)(=O)C ChemMol.com FORMULA: C12H12N2O3S
MASS: 264.3003
EXACT MASS: 264.0568633
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 4.0295 4.5690 4.0295 2.6380 1.5230 0.0000
C 7 4.5690 5.4912 5.2758 4.0295 2.6379 1.5230
C 8 4.0295 5.2758 5.4912 4.5690 3.0460 2.6379
C 9 2.6380 4.0295 4.5690 4.0295 2.6379 3.0460
C 10 1.5230 2.6379 3.0460 2.6379 1.5230 2.6379
C 11 6.0921 6.9793 6.6386 5.2759 4.0295 2.6379
N 12 6.9793 8.0589 7.9137 6.6386 5.2758 4.0294
N 13 6.9793 7.6150 6.9793 5.4913 4.5690 3.0460
C 14 5.4912 4.0295 4.0295 5.4912 6.6386 8.0590
S 15 4.0294 2.6379 3.0460 4.5689 5.4912 6.9793
O 16 3.8129 2.2936 1.8875 3.3380 4.5189 5.9127
O 17 4.7511 3.6463 4.4308 5.9369 6.6727 8.1914
O 18 2.6379 1.5230 2.6379 4.0295 4.5690 6.0921
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
C 10 3.0460 2.6379 1.5230 0.0000
C 11 1.5230 2.6379 4.0295 4.5690 0.0000
N 12 2.6379 3.0460 4.5689 5.4912 1.5230 0.0000
N 13 2.6379 4.0295 5.2758 5.4913 1.5230 2.6379
C 14 9.2641 9.2641 8.0590 6.6386 10.6610 11.8950
S 15 8.0589 7.9137 6.6386 5.2758 9.5111 10.6609
O 16 7.1551 7.2728 6.1932 4.7030 8.5260 9.7922
O 17 9.1288 8.7749 7.3774 6.1797 10.6240 11.6646
O 18 6.9793 6.6386 5.2759 4.0295 8.4798 9.5111
N 13 C 14 S 15 O 16 O 17 O 18
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N 13 0.0000
C 14 10.9826 0.0000
S 15 9.9870 1.5230 0.0000
O 16 8.8291 2.1539 1.5230 0.0000
O 17 11.2323 2.1538 1.5230 3.0460 0.0000
O 18 9.1381 3.0460 1.5230 2.1539 2.1538 0.0000
ATOMIC CHARGES
C 1 0.0398366471
C 2 0.1732216470
C 3 0.0398378991
C 4 0.0032104075
C 5 0.0004522876
C 6 0.0079949256
C 7 0.0974774834
C 8 0.0079936745
C 9 0.0003560118
C 10 0.0031141346
C 11 0.4766083988
N 12 0.2047061673
N 13 0.2047061673
C 14 0.2230246618
S 15 0.1337029492
O 16 -0.1359878539
O 17 -0.1359878539
O 18 -0.3442677549
BOND ANGLES
10 1 2 Car Car Car 120.000
1 2 3 Car Car Car 120.001
1 2 18 Car Car O3 120.000
18 2 3 O3 Car Car 119.999
2 3 4 Car Car Car 120.001
10 5 6 Car Car Car 119.999
5 6 7 Car Car Car 120.000
11 7 8 C2 Car Car 119.999
7 8 9 Car Car Car 120.001
2 1 10 Car Car Car 120.000
6 5 10 Car Car Car 119.999
13 11 12 Ng+ C2 Ng+ 120.001
12 11 13 Ng+ C2 Ng+ 120.001
8 7 11 Car Car C2 119.999
7 11 12 Car C2 Ng+ 120.000
7 11 13 Car C2 Ng+ 119.999
17 15 16 O2 So2 O2 179.974
18 15 16 O3 So2 O2 90.002
16 15 17 O2 So2 O2 179.974
18 15 17 O3 So2 O2 90.000
16 15 18 O2 So2 O3 90.002
17 15 18 O2 So2 O3 90.000
3 2 18 Car Car O3 119.999
TORSION ANGLES
10 1 2 3 0.026
10 1 2 18 179.974
1 2 3 4 0.026
18 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 179.974
3 4 5 10 0.026
4 5 6 7 179.974
10 5 6 7 0.026
5 6 7 8 0.026
5 6 7 11 179.974
6 7 8 9 0.026
11 7 8 9 179.974
7 8 9 10 0.026
8 9 10 1 179.974
8 9 10 5 0.026
2 1 10 9 179.974
2 1 10 5 0.026
4 5 10 9 179.974
4 5 10 1 0.026
6 5 10 9 0.026
6 5 10 1 179.974
6 7 11 12 179.974
6 7 11 13 0.026
8 7 11 12 0.026
8 7 11 13 179.974
16 15 18 2 0.026
17 15 18 2 179.974
14 15 18 2 179.974
1 2 18 15 179.974
3 2 18 15 0.026
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