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1-methyl-1H-imidazole-4-carboxylic acid |
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ID: API-9364 CAS:41716-18-1 Supplier:APIchem SMILES:OC(=O)c1ncn(c1)C ChemMol.com FORMULA: C5H6N2O2
MASS: 126.1133
EXACT MASS: 126.0429274
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 3.3318 3.0608 0.0000
N 4 2.0886 2.6767 1.6180 0.0000
C 5 2.6767 2.0885 1.0000 1.6180 0.0000
C 6 1.7321 1.7320 1.6180 1.0000 0.9999 0.0000
C 7 3.0608 3.3317 1.0000 0.9999 1.6180 1.6180
C 8 4.3155 3.8542 1.0000 2.5876 1.7820 2.5876
C 9 0.9999 1.0000 2.5877 1.7821 1.7820 1.0001
H 10 2.9537 1.9695 1.4537 2.2160 0.6200 1.4537
H 11 3.5405 3.9407 1.4537 1.4537 2.2160 2.2160
H 12 4.4556 4.2215 1.1766 2.5416 2.1362 2.7749
H 13 4.9287 4.3887 1.6200 3.1981 2.3514 3.1981
H 14 4.2618 3.5577 1.1766 2.7749 1.5990 2.5416
H 15 0.6200 1.8397 3.9055 2.7084 3.1840 2.2901
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7820 0.0000
C 9 2.5876 3.5202 0.0000
H 10 2.2160 1.9763 1.9763 0.0000
H 11 0.6200 1.9763 3.1610 2.7974 0.0000
H 12 1.5990 0.6200 3.7583 2.4545 1.5987 0.0000
H 13 2.3514 0.6200 4.1143 2.4539 2.4539 0.8768
H 14 2.1362 0.6200 3.3804 1.5987 2.4545 1.2400
H 15 3.6771 4.8764 1.4157 3.3853 4.1605 5.0458
H 13 H 14 H 15
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H 13 0.0000
H 14 0.8768 0.0000
H 15 5.4836 4.7820 0.0000
ATOMIC CHARGES
O 1 -0.4760368373
O 2 -0.2433477667
N 3 -0.3390485389
N 4 -0.2291872755
C 5 0.0380050290
C 6 0.1650356188
C 7 0.0966223783
C 8 0.0127459377
C 9 0.3568082123
H 10 0.0833044364
H 11 0.1028704646
H 12 0.0455902915
H 13 0.0455902915
H 14 0.0455902915
H 15 0.2954574666
BOND ANGLES
15 1 9 HO O3 C2 120.003
9 1 15 C2 O3 HO 120.003
7 3 5 Car Nar Car 107.997
3 5 6 Nar Car Car 108.001
3 5 10 Nar Car HC 125.999
8 3 5 C3 Nar Car 126.001
3 5 6 Nar Car Car 108.001
3 5 10 Nar Car HC 125.999
5 3 7 Car Nar Car 107.997
3 7 11 Nar Car HC 125.999
8 3 7 C3 Nar Car 126.001
3 7 11 Nar Car HC 125.999
5 3 8 Car Nar C3 126.001
3 8 12 Nar C3 HC 90.000
3 8 13 Nar C3 HC 179.974
3 8 14 Nar C3 HC 90.000
7 3 8 Car Nar C3 126.001
3 8 12 Nar C3 HC 90.000
3 8 13 Nar C3 HC 179.974
3 8 14 Nar C3 HC 90.000
7 4 6 Car Nar Car 108.000
4 6 9 Nar Car C2 125.998
6 4 7 Car Nar Car 108.000
4 7 11 Nar Car HC 126.000
10 5 6 HC Car Car 126.000
5 6 9 Car Car C2 126.002
6 5 10 Car Car HC 126.000
13 8 12 HC C3 HC 90.000
14 8 12 HC C3 HC 179.974
12 8 13 HC C3 HC 90.000
14 8 13 HC C3 HC 90.000
12 8 14 HC C3 HC 179.974
13 8 14 HC C3 HC 90.000
TORSION ANGLES
15 1 9 2 0.026
15 1 9 6 179.974
7 3 5 6 0.026
7 3 5 10 179.974
8 3 5 6 179.974
8 3 5 10 0.026
5 3 7 4 0.026
5 3 7 11 179.974
8 3 7 4 179.974
8 3 7 11 0.026
5 3 8 12 179.974
5 3 8 13 180.000
5 3 8 14 0.026
7 3 8 12 0.026
7 3 8 13 180.000
7 3 8 14 179.974
7 4 6 5 0.026
7 4 6 9 179.974
6 4 7 3 0.026
6 4 7 11 179.974
3 5 6 4 0.026
3 5 6 9 179.974
10 5 6 4 179.974
10 5 6 9 0.026
4 6 9 1 0.026
4 6 9 2 179.974
5 6 9 1 179.974
5 6 9 2 0.026
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