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D(+)-Malic acid |
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ID: API-41832 CAS:636-61-3 Supplier:APIchem SMILES:OC(CC(=O)O)C(=O)O ChemMol.com FORMULA: C4H6O5
MASS: 134.0874
EXACT MASS: 134.0215233
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 C 6
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O 1 0.0000
O 2 2.0000 0.0000
O 3 3.0000 4.3590 0.0000
O 4 2.6457 1.7321 3.6055 0.0000
O 5 1.7320 3.6055 1.7321 3.6055 0.0000
C 6 1.0000 1.7321 2.6458 1.7320 2.0000 0.0000
C 7 1.7320 2.6458 1.7321 2.0000 1.7320 1.0000
C 8 1.7320 1.0001 3.4641 1.0000 2.9999 1.0000
C 9 2.0000 3.4641 1.0001 2.9999 1.0000 1.7320
H 10 0.8743 1.2347 3.2380 1.8397 2.3716 0.6201
H 11 2.0295 2.4060 2.1829 1.4332 2.3450 1.0812
H 12 2.3450 3.1512 1.4156 2.1943 2.0295 1.5967
H 13 0.6200 2.6200 2.7431 3.1407 1.2347 1.4158
H 14 2.6200 0.6200 4.8708 1.8397 4.2100 2.2901
H 15 3.3533 4.8708 0.6200 4.2100 1.8397 3.1408
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.6457 0.0000
H 10 1.6200 0.8743 2.2901 0.0000
H 11 0.6199 1.4155 1.5967 1.6309 0.0000
H 12 0.6199 2.1828 1.0812 2.2128 0.7970 0.0000
H 13 1.8397 2.2900 1.7732 1.4674 2.2860 2.3980
H 14 3.1408 1.4158 4.0130 1.8396 2.8161 3.5955
H 15 2.2901 4.0130 1.4158 3.7059 2.7806 2.0285
H 13 H 14 H 15
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H 13 0.0000
H 14 3.2400 0.0000
H 15 3.0000 5.4053 0.0000
ATOMIC CHARGES
O 1 -0.3800607834
O 2 -0.4788146479
O 3 -0.4805417385
O 4 -0.2480734282
O 5 -0.2509105696
C 6 0.1613962190
C 7 0.0811015750
C 8 0.3341769855
C 9 0.3077398471
H 10 0.0715545975
H 11 0.0408574072
H 12 0.0408574072
H 13 0.2105278790
H 14 0.2951368670
H 15 0.2950523832
BOND ANGLES
13 1 6 HO O3 C3 120.002
1 6 7 O3 C3 C3 120.001
1 6 8 O3 C3 C2 120.001
1 6 10 O3 C3 HC 60.003
6 1 13 C3 O3 HO 120.002
14 2 8 HO O3 C2 120.000
8 2 14 C2 O3 HO 120.000
15 3 9 HO O3 C2 120.000
9 3 15 C2 O3 HO 120.000
8 6 7 C2 C3 C3 119.999
6 7 9 C3 C3 C2 119.999
6 7 11 C3 C3 HC 80.000
6 7 12 C3 C3 HC 160.002
10 6 7 HC C3 C3 179.974
6 7 9 C3 C3 C2 119.999
6 7 11 C3 C3 HC 80.000
6 7 12 C3 C3 HC 160.002
7 6 8 C3 C3 C2 119.999
10 6 8 HC C3 C2 59.998
7 6 10 C3 C3 HC 179.974
8 6 10 C2 C3 HC 59.998
11 7 9 HC C3 C2 160.002
12 7 9 HC C3 C2 80.000
9 7 11 C2 C3 HC 160.002
12 7 11 HC C3 HC 80.002
9 7 12 C2 C3 HC 80.000
11 7 12 HC C3 HC 80.002
TORSION ANGLES
13 1 6 7 0.026
13 1 6 8 179.974
13 1 6 10 179.974
14 2 8 4 0.026
14 2 8 6 179.974
15 3 9 5 0.026
15 3 9 7 179.974
1 6 7 9 0.026
1 6 7 11 179.974
1 6 7 12 179.974
8 6 7 9 179.974
8 6 7 11 0.026
8 6 7 12 0.026
10 6 7 9 179.974
10 6 7 11 0.026
10 6 7 12 0.026
1 6 8 2 0.026
1 6 8 4 179.974
7 6 8 2 179.974
7 6 8 4 0.026
10 6 8 2 0.026
10 6 8 4 179.974
6 7 9 3 179.974
6 7 9 5 0.026
11 7 9 3 0.026
11 7 9 5 179.974
12 7 9 3 0.026
12 7 9 5 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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