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1H-Benzimidazol-5-ylmethanol |
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ID: API-28654 CAS:106429-29-2 Supplier:APIchem SMILES:OCc1cc2[nH]cnc2cc1 ChemMol.com FORMULA: C8H8N2O
MASS: 148.1619
EXACT MASS: 148.0636629
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 4.4209 0.0000
N 3 4.5994 1.6095 0.0000
C 4 3.4641 0.9941 1.6118 0.0000
C 5 3.6055 1.6117 0.9942 1.0000 0.0000
C 6 1.7321 2.6956 2.9792 1.7320 2.0000 0.0000
C 7 2.6458 1.8228 2.5577 1.0000 1.7320 1.0000
C 8 3.0000 2.5576 1.8228 1.7320 1.0000 1.7320
C 9 2.0000 2.9792 2.6956 2.0000 1.7320 1.0000
C 10 1.0001 3.5497 3.9774 2.6457 2.9999 1.0000
C 11 5.0190 0.9940 0.9941 1.6095 1.6095 3.3000
H 12 2.8292 1.9872 3.0272 1.4158 2.2901 1.4158
H 13 3.3533 3.0271 1.9872 2.2901 1.4158 2.2901
H 14 1.7732 3.5980 3.2153 2.6200 2.2901 1.4158
H 15 4.6890 0.6200 2.2072 1.4479 2.2101 3.0069
H 16 1.5968 3.2164 3.8850 2.4059 2.9560 1.0812
H 17 1.0812 3.9995 4.5545 3.1512 3.5888 1.5968
H 18 5.6362 1.4478 1.4479 2.2073 2.2073 3.9140
H 19 0.6200 4.9473 5.2042 4.0130 4.2100 2.2901
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.7320 1.0000 0.0000
C 10 1.7320 2.6457 1.7320 0.0000
C 11 2.5962 2.5962 3.3000 4.2473 0.0000
H 12 0.6200 2.6200 2.2901 1.8396 2.8922 0.0000
H 13 2.6200 0.6200 1.4158 3.1407 2.8922 3.2400
H 14 2.2901 1.4158 0.6201 1.8397 3.8843 2.8059
H 15 2.0432 3.1226 3.4394 3.7576 1.4478 2.0176
H 16 1.4155 2.8113 2.0295 0.6199 4.0105 1.3414
H 17 2.1829 3.2657 2.3451 0.6200 4.7607 2.1355
H 18 3.1774 3.1774 3.9140 4.8521 0.6200 3.4235
H 19 3.1408 3.6200 2.6200 1.4158 5.5899 3.2380
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.6200 0.0000
H 15 3.6199 4.0585 0.0000
H 16 3.3700 2.2860 3.3394 0.0000
H 17 3.7574 2.3980 4.1363 0.7971 0.0000
H 18 3.4235 4.4925 1.7220 4.5927 5.3537 0.0000
H 19 3.9665 2.3715 5.1730 1.9203 1.2045 6.2040
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.3904154983
N 2 -0.3443843512
N 3 -0.2359396161
C 4 0.0663365936
C 5 0.0887880631
C 6 -0.0201179366
C 7 -0.0309029237
C 8 -0.0339201868
C 9 -0.0542621485
C 10 0.0692969106
C 11 0.0944418290
H 12 0.0642152141
H 13 0.0639460957
H 14 0.0621670246
H 15 0.1667996893
H 16 0.0607110066
H 17 0.0607110066
H 18 0.1026822078
H 19 0.2098470202
BOND ANGLES
19 1 10 HO O3 C3 120.000
1 10 16 O3 C3 HC 159.999
1 10 17 O3 C3 HC 79.990
10 1 19 C3 O3 HO 120.000
11 2 4 Car Nar Car 108.103
2 4 5 Nar Car Car 107.848
2 4 7 Nar Car Car 132.151
15 2 4 HC Nar Car 125.947
2 4 5 Nar Car Car 107.848
2 4 7 Nar Car Car 132.151
4 2 11 Car Nar Car 108.103
2 11 18 Nar Car HC 125.951
15 2 11 HC Nar Car 125.950
2 11 18 Nar Car HC 125.951
4 2 15 Car Nar HC 125.947
11 2 15 Car Nar HC 125.950
11 3 5 Car Nar Car 108.094
3 5 8 Nar Car Car 132.146
5 3 11 Car Nar Car 108.094
3 11 18 Nar Car HC 125.948
7 4 5 Car Car Car 120.001
4 5 8 Car Car Car 120.001
5 4 7 Car Car Car 120.001
4 7 12 Car Car HC 120.001
9 6 7 Car Car Car 120.001
6 7 12 Car Car HC 120.001
10 6 7 C3 Car Car 119.999
6 7 12 Car Car HC 120.001
7 6 9 Car Car Car 120.001
6 9 14 Car Car HC 119.997
10 6 9 C3 Car Car 120.001
6 9 14 Car Car HC 119.997
7 6 10 Car Car C3 119.999
6 10 16 Car C3 HC 80.000
6 10 17 Car C3 HC 160.009
9 6 10 Car Car C3 120.001
6 10 16 Car C3 HC 80.000
6 10 17 Car C3 HC 160.009
13 8 9 HC Car Car 120.001
8 9 14 Car Car HC 120.002
9 8 13 Car Car HC 120.001
17 10 16 HC C3 HC 80.009
16 10 17 HC C3 HC 80.009
TORSION ANGLES
19 1 10 6 179.974
19 1 10 16 0.026
19 1 10 17 0.026
11 2 4 5 0.026
11 2 4 7 179.974
15 2 4 5 179.974
15 2 4 7 0.026
4 2 11 3 0.026
4 2 11 18 179.974
15 2 11 3 179.974
15 2 11 18 0.026
11 3 5 4 0.026
11 3 5 8 179.974
5 3 11 2 0.026
5 3 11 18 179.974
2 4 5 3 0.026
2 4 5 8 179.974
7 4 5 3 179.974
7 4 5 8 0.026
2 4 7 6 179.974
2 4 7 12 0.026
5 4 7 6 0.026
5 4 7 12 179.974
3 5 8 9 179.974
3 5 8 13 0.026
4 5 8 9 0.026
4 5 8 13 179.974
9 6 7 4 0.026
9 6 7 12 179.974
10 6 7 4 179.974
10 6 7 12 0.026
7 6 9 8 0.026
7 6 9 14 179.974
10 6 9 8 179.974
10 6 9 14 0.026
7 6 10 1 179.974
7 6 10 16 0.026
7 6 10 17 0.026
9 6 10 1 0.026
9 6 10 16 179.974
9 6 10 17 179.974
5 8 9 6 0.026
5 8 9 14 179.974
13 8 9 6 179.974
13 8 9 14 0.026
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