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1-Methyl-5-nitro-1H-imidazole-2-methanol |
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ID: API-42918 CAS:936-05-0 Supplier:APIchem SMILES:OCc1n(c(nc1)[N+](=O)[O-])C ChemMol.com FORMULA: C5H7N3O3
MASS: 157.1274
EXACT MASS: 157.0487411
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 N 6
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O 1 0.0000
O 2 5.0065 0.0000
O 3 4.7651 1.7321 0.0000
N 4 2.6768 2.6767 2.0886 0.0000
N 5 3.0609 2.0885 2.6767 1.6180 0.0000
N 6 4.3156 1.0000 1.0000 1.7820 1.7821 0.0000
C 7 1.7321 3.3317 3.0608 1.0000 1.6180 2.5876
C 8 3.3318 1.7320 1.7321 1.0000 0.9999 1.0001
C 9 1.0001 4.3155 3.8543 1.7820 2.5876 3.5202
C 10 2.0886 3.0608 3.3318 1.6180 1.0000 2.5876
C 11 3.1719 3.1718 1.9908 1.0000 2.5876 2.1756
H 12 1.0813 4.8667 4.2587 2.2511 3.2017 4.0269
H 13 1.5968 4.1543 3.4639 1.4934 2.6728 3.2752
H 14 1.9696 3.5405 3.9408 2.2160 1.4538 3.1610
H 15 2.7095 3.6809 2.6054 1.1766 2.7749 2.7018
H 16 3.5862 3.5861 2.1727 1.6200 3.1981 2.5890
H 17 3.6809 2.7094 1.3811 1.1766 2.5416 1.7132
H 18 0.6200 5.5994 5.2661 3.1840 3.6771 4.8764
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.6180 0.0000
C 9 1.0001 2.5876 0.0000
C 10 0.9999 1.6180 1.7821 0.0000
C 11 1.7820 1.7820 2.1756 2.5876 0.0000
H 12 1.5969 3.1348 0.6200 2.3986 2.4210 0.0000
H 13 1.0813 2.4337 0.6200 2.0509 1.6410 0.7971
H 14 1.4537 2.2160 1.9763 0.6201 3.1609 2.5515
H 15 1.5990 2.1362 1.7132 2.5416 0.6200 1.8594
H 16 2.3514 2.3514 2.5890 3.1981 0.6200 2.7126
H 17 2.1362 1.5990 2.7018 2.7749 0.6200 3.0057
H 18 2.2901 3.9055 1.4158 2.7084 3.5568 1.2046
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.3869 0.0000
H 15 1.1205 3.0502 0.0000
H 16 1.9960 3.7611 0.8768 0.0000
H 17 2.2133 3.3835 1.2400 0.8768 0.0000
H 18 1.9203 2.5719 3.0331 3.9004 4.1073 0.0000
ATOMIC CHARGES
O 1 -0.3889144392
O 2 -0.5734705052
O 3 0.0446481122
N 4 -0.2699396216
N 5 -0.1711647355
N 6 0.1195331958
C 7 0.0693672679
C 8 0.4502827082
C 9 0.0859533677
C 10 0.0576359073
C 11 0.0192167249
H 12 0.0622307862
H 13 0.0622307862
H 14 0.0850597078
H 15 0.0458066748
H 16 0.0458066748
H 17 0.0458066748
H 18 0.2099107130
BOND ANGLES
18 1 9 HO O3 C3 119.997
1 9 12 O3 C3 HC 79.998
1 9 13 O3 C3 HC 160.004
9 1 18 C3 O3 HO 119.997
8 4 7 Car Nar Car 107.997
4 7 9 Nar Car C3 125.995
4 7 10 Nar Car Car 108.001
11 4 7 C3 Nar Car 126.001
4 7 9 Nar Car C3 125.995
4 7 10 Nar Car Car 108.001
7 4 8 Car Nar Car 107.997
11 4 8 C3 Nar Car 126.001
7 4 11 Car Nar C3 126.001
4 11 15 Nar C3 HC 90.000
4 11 16 Nar C3 HC 179.974
4 11 17 Nar C3 HC 90.000
8 4 11 Car Nar C3 126.001
4 11 15 Nar C3 HC 90.000
4 11 16 Nar C3 HC 179.974
4 11 17 Nar C3 HC 90.000
10 5 8 Car Nar Car 108.000
8 5 10 Car Nar Car 108.000
5 10 14 Nar Car HC 126.005
10 7 9 Car Car C3 126.004
7 9 12 Car C3 HC 160.006
7 9 13 Car C3 HC 80.000
9 7 10 C3 Car Car 126.004
7 10 14 Car Car HC 125.995
13 9 12 HC C3 HC 80.006
12 9 13 HC C3 HC 80.006
16 11 15 HC C3 HC 90.000
17 11 15 HC C3 HC 179.974
15 11 16 HC C3 HC 90.000
17 11 16 HC C3 HC 90.000
15 11 17 HC C3 HC 179.974
16 11 17 HC C3 HC 90.000
TORSION ANGLES
18 1 9 7 179.974
18 1 9 12 0.026
18 1 9 13 0.026
8 4 7 9 179.974
8 4 7 10 0.026
11 4 7 9 0.026
11 4 7 10 179.974
7 4 8 5 0.026
7 4 8 6 179.974
11 4 8 5 179.974
11 4 8 6 0.026
7 4 11 15 0.026
7 4 11 16 180.000
7 4 11 17 179.974
8 4 11 15 179.974
8 4 11 16 180.000
8 4 11 17 0.026
10 5 8 4 0.026
10 5 8 6 179.974
8 5 10 7 0.026
8 5 10 14 179.974
2 6 8 4 179.974
2 6 8 5 0.026
3 6 8 4 0.026
3 6 8 5 179.974
4 7 9 1 179.974
4 7 9 12 0.026
4 7 9 13 0.026
10 7 9 1 0.026
10 7 9 12 179.974
10 7 9 13 179.974
4 7 10 5 0.026
4 7 10 14 179.974
9 7 10 5 179.974
9 7 10 14 0.026
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