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Potassium hydrogen DL-aspartate |
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ID: API-42808 CAS:923-09-1 Supplier:APIchem SMILES:[K+].OC(=O)C(N)CC(=O)[O-] ChemMol.com FORMULA: C4H6KNO4
MASS: 171.1930
EXACT MASS: 170.9933894
INTERATOMIC DISTANCES
K 1 O 2 O 3 O 4 O 5 N 6
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K 1 0.0000
O 2 5.1962 0.0000
O 3 1.0000 4.3590 0.0000
O 4 4.5826 1.7321 3.6055 0.0000
O 5 2.0000 3.6056 1.7320 3.6056 0.0000
N 6 3.6055 2.0000 3.0000 2.6457 1.7321 0.0000
C 7 3.4641 1.7321 2.6458 1.7320 2.0000 1.0000
C 8 2.6458 2.6458 1.7321 2.0000 1.7321 1.7320
C 9 4.3589 1.0001 3.4641 1.0000 3.0000 1.7320
C 10 1.7320 3.4642 1.0000 3.0000 1.0000 2.0000
H 11 4.0130 1.2347 3.2380 1.8397 2.3716 0.8743
H 12 3.1512 2.4060 2.1829 1.4332 2.3451 2.0295
H 13 2.4060 3.1512 1.4156 2.1943 2.0295 2.3450
H 14 3.2070 2.6200 2.7431 3.1407 1.2347 0.6200
H 15 4.2100 1.7733 3.6200 2.8292 2.2901 0.6200
H 16 5.7415 0.6200 4.8708 1.8397 4.2101 2.6200
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7321 1.0001 2.6458 0.0000
H 11 0.6200 1.6199 0.8743 2.2901 0.0000
H 12 1.0812 0.6199 1.4155 1.5968 1.6309 0.0000
H 13 1.5967 0.6199 2.1828 1.0812 2.2127 0.7970
H 14 1.4158 1.8397 2.2900 1.7733 1.4673 2.2860
H 15 1.4158 2.2900 1.8397 2.6200 1.0000 2.4959
H 16 2.2901 3.1408 1.4158 4.0131 1.8397 2.8161
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 2.3980 0.0000
H 15 2.9096 1.0738 0.0000
H 16 3.5955 3.2400 2.3716 0.0000
ATOMIC CHARGES
K 1 0.0000000000
O 2 0.0000000000
O 3 -0.5000000000
O 4 0.0000000000
O 5 -0.5000000000
N 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
H 11 0.0000000000
H 12 0.0000000000
H 13 0.0000000000
H 14 0.0000000000
H 15 0.0000000000
H 16 0.0000000000
BOND ANGLES
16 2 9 HO O3 C2 120.000
9 2 16 C2 O3 HO 120.000
14 6 7 HC N3 C3 120.002
6 7 8 N3 C3 C3 120.001
6 7 9 N3 C3 C2 120.001
6 7 11 N3 C3 HC 59.998
15 6 7 HC N3 C3 120.002
6 7 8 N3 C3 C3 120.001
6 7 9 N3 C3 C2 120.001
6 7 11 N3 C3 HC 59.998
7 6 14 C3 N3 HC 120.002
15 6 14 HC N3 HC 119.997
7 6 15 C3 N3 HC 120.002
14 6 15 HC N3 HC 119.997
9 7 8 C2 C3 C3 119.999
7 8 10 C3 C3 Cac 120.001
7 8 12 C3 C3 HC 80.000
7 8 13 C3 C3 HC 160.002
11 7 8 HC C3 C3 179.974
7 8 10 C3 C3 Cac 120.001
7 8 12 C3 C3 HC 80.000
7 8 13 C3 C3 HC 160.002
8 7 9 C3 C3 C2 119.999
11 7 9 HC C3 C2 60.002
8 7 11 C3 C3 HC 179.974
9 7 11 C2 C3 HC 60.002
12 8 10 HC C3 Cac 159.999
13 8 10 HC C3 Cac 79.997
10 8 12 Cac C3 HC 159.999
13 8 12 HC C3 HC 80.002
10 8 13 Cac C3 HC 79.997
12 8 13 HC C3 HC 80.002
TORSION ANGLES
16 2 9 4 0.026
16 2 9 7 179.974
14 6 7 8 0.026
14 6 7 9 179.974
14 6 7 11 179.974
15 6 7 8 179.974
15 6 7 9 0.026
15 6 7 11 0.026
6 7 8 10 0.026
6 7 8 12 179.974
6 7 8 13 179.974
9 7 8 10 179.974
9 7 8 12 0.026
9 7 8 13 0.026
11 7 8 10 0.026
11 7 8 12 179.974
11 7 8 13 179.974
6 7 9 2 0.026
6 7 9 4 179.974
8 7 9 2 179.974
8 7 9 4 0.026
11 7 9 2 0.026
11 7 9 4 179.974
7 8 10 3 179.974
7 8 10 5 0.026
12 8 10 3 0.026
12 8 10 5 179.974
13 8 10 3 0.026
13 8 10 5 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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