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nickel(2+) 2,3-dihydroxysuccinate |
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ID: BBC/409 CAS:52022-10-3 Supplier:Aronis SMILES:C(=O)(C(C(C(=O)[O-])O)O)[O-].[Ni+2] FORMULA: C4H4NiO6
MASS: 206.7644
EXACT MASS: 205.9361307
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 O 5 O 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4331 0.8286 0.0000
C 4 2.1910 1.4373 0.8287 0.0000
O 5 1.4326 0.8292 1.4346 1.6593 0.0000
O 6 1.6557 1.4346 0.8291 1.4346 2.1919 0.0000
O 7 2.8704 2.1950 1.4373 0.8286 2.4879 1.6593
O 8 2.4844 1.6593 1.4347 0.8292 1.4373 2.1920
O 9 0.8286 1.4331 2.1909 2.8704 1.6557 2.4842
O 10 0.8291 1.4325 1.6557 2.4843 2.1906 1.4331
Ni 11 2.5111 3.2077 3.9371 4.6445 3.3380 4.0874
O 7 O 8 O 9 O 10 Ni 11
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O 7 0.0000
O 8 1.4346 0.0000
O 9 3.6126 2.9878 0.0000
O 10 2.9877 2.9864 1.4346 0.0000
Ni 11 5.3711 4.7355 1.7758 2.7407 0.0000
ATOMIC CHARGES
C 1 0.0000000000
C 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
O 5 0.0000000000
O 6 0.0000000000
O 7 -0.5000000000
O 8 -0.5000000000
O 9 -0.5000000000
O 10 -0.5000000000
Ni 11 0.0000000000
BOND ANGLES
4 3 6 Cac C3 O3 119.854
5 2 3 O3 C3 C3 119.857
2 3 6 C3 C3 O3 119.857
2 3 4 C3 C3 Cac 120.289
8 4 7 O.co2 Cac O.co2 119.857
7 4 8 O.co2 Cac O.co2 119.857
6 3 4 O3 C3 Cac 119.854
3 4 7 C3 Cac O.co2 120.289
3 4 8 C3 Cac O.co2 119.854
2 1 9 C3 Cac O.co2 120.144
10 1 9 O.co2 Cac O.co2 119.857
9 1 2 O.co2 Cac C3 120.144
1 2 3 Cac C3 C3 120.144
1 2 5 Cac C3 O3 119.999
10 1 2 O.co2 Cac C3 119.999
1 2 3 Cac C3 C3 120.144
1 2 5 Cac C3 O3 119.999
9 1 10 O.co2 Cac O.co2 119.857
2 1 10 C3 Cac O.co2 119.999
3 2 5 C3 C3 O3 119.857
TORSION ANGLES
1 2 3 6 0.026
1 2 3 4 179.974
5 2 3 6 179.974
5 2 3 4 0.026
6 3 4 7 0.026
6 3 4 8 179.974
2 3 4 7 179.974
2 3 4 8 0.026
9 1 2 3 179.974
9 1 2 5 0.026
10 1 2 3 0.026
10 1 2 5 179.974
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
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