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2-Hydroxybenzylamine |
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ID: API-42887 CAS:932-30-9 Supplier:APIchem SMILES:Oc1c(CN)cccc1 ChemMol.com FORMULA: C7H9NO
MASS: 123.1525
EXACT MASS: 123.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.0000 0.0000
C 3 1.7321 1.7320 0.0000
C 4 2.0000 1.0000 1.0000 0.0000
C 5 1.0001 2.6457 1.0000 1.7320 0.0000
C 6 2.6458 2.0000 1.0000 1.7320 1.7320 0.0000
C 7 1.7321 3.4641 1.7320 2.6457 1.0000 2.0000
C 8 3.0000 3.0000 1.7320 2.6457 2.0000 1.0000
C 9 2.6458 3.6055 2.0000 3.0000 1.7320 1.7320
H 10 2.1943 1.0813 1.5967 0.6200 2.1828 2.3451
H 11 1.4332 1.5968 1.0812 0.6200 1.4155 2.0295
H 12 3.1409 1.7733 1.4158 1.8397 2.2901 0.6201
H 13 1.8397 4.0130 2.2901 3.1408 1.4158 2.6200
H 14 3.6201 3.3533 2.2901 3.1408 2.6200 1.4158
H 15 3.1408 4.2100 2.6200 3.6200 2.2901 2.2901
H 16 3.3533 0.6200 2.2901 1.4158 3.1407 2.6200
H 17 3.3533 0.6201 1.8397 1.4158 2.8292 1.7733
H 18 0.6200 3.6200 2.2901 2.6200 1.4158 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 1.0000 0.0000
H 10 3.1512 3.2657 3.5889 0.0000
H 11 2.4059 2.8113 2.9561 0.7971 0.0000
H 12 2.6200 1.4158 2.2901 2.3981 2.2860 0.0000
H 13 0.6201 2.2901 1.4158 3.5955 2.8161 3.2401
H 14 2.2901 0.6201 1.4158 3.7574 3.3700 1.6200
H 15 1.4158 1.4158 0.6200 4.2079 3.5650 2.8059
H 16 4.0130 3.6200 4.2100 1.2046 1.9203 2.3716
H 17 3.5192 2.7431 3.4849 1.6621 2.0355 1.3800
H 18 1.8397 3.3533 2.8292 2.7951 2.0484 3.6740
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8060 0.0000
H 15 1.6200 1.6200 0.0000
H 16 4.5380 3.9665 4.8185 0.0000
H 17 4.1078 3.0000 4.0601 1.0739 0.0000
H 18 1.7320 3.9666 3.2380 3.9665 3.9666 0.0000
ATOMIC CHARGES
O 1 -0.5064529172
N 2 -0.3260075184
C 3 0.0075851846
C 4 0.0220176020
C 5 0.1212346146
C 6 -0.0538855543
C 7 -0.0198638159
C 8 -0.0612364296
C 9 -0.0582929142
H 10 0.0472444838
H 11 0.0472444838
H 12 0.0621834641
H 13 0.0654031616
H 14 0.0617697474
H 15 0.0618709431
H 16 0.1185200851
H 17 0.1185200851
H 18 0.2921452944
BOND ANGLES
18 1 5 HO O3 Car 120.000
1 5 7 O3 Car Car 119.998
5 1 18 Car O3 HO 120.000
16 2 4 HC N3 C3 120.001
2 4 10 N3 C3 HC 80.004
2 4 11 N3 C3 HC 160.002
17 2 4 HC N3 C3 120.002
2 4 10 N3 C3 HC 80.004
2 4 11 N3 C3 HC 160.002
4 2 16 C3 N3 HC 120.001
17 2 16 HC N3 HC 119.997
4 2 17 C3 N3 HC 120.002
16 2 17 HC N3 HC 119.997
5 3 4 Car Car C3 120.001
3 4 10 Car C3 HC 159.996
3 4 11 Car C3 HC 79.997
6 3 4 Car Car C3 120.001
3 4 10 Car C3 HC 159.996
3 4 11 Car C3 HC 79.997
4 3 5 C3 Car Car 120.001
3 5 7 Car Car Car 120.001
6 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
4 3 6 C3 Car Car 120.001
3 6 8 Car Car Car 120.001
3 6 12 Car Car HC 120.002
5 3 6 Car Car Car 119.999
3 6 8 Car Car Car 120.001
3 6 12 Car Car HC 120.002
11 4 10 HC C3 HC 79.999
10 4 11 HC C3 HC 79.999
12 6 8 HC Car Car 119.997
6 8 9 Car Car Car 120.001
6 8 14 Car Car HC 119.997
8 6 12 Car Car HC 119.997
13 7 9 HC Car Car 120.002
7 9 15 Car Car HC 120.001
9 7 13 Car Car HC 120.002
14 8 9 HC Car Car 120.002
8 9 15 Car Car HC 120.001
9 8 14 Car Car HC 120.002
TORSION ANGLES
18 1 5 3 179.974
18 1 5 7 0.026
16 2 4 3 179.974
16 2 4 10 0.026
16 2 4 11 0.026
17 2 4 3 0.026
17 2 4 10 179.974
17 2 4 11 179.974
5 3 4 2 179.974
5 3 4 10 0.026
5 3 4 11 0.026
6 3 4 2 0.026
6 3 4 10 179.974
6 3 4 11 179.974
4 3 5 1 0.026
4 3 5 7 179.974
6 3 5 1 179.974
6 3 5 7 0.026
4 3 6 8 179.974
4 3 6 12 0.026
5 3 6 8 0.026
5 3 6 12 179.974
1 5 7 9 179.974
1 5 7 13 0.026
3 5 7 9 0.026
3 5 7 13 179.974
3 6 8 9 0.026
3 6 8 14 179.974
12 6 8 9 179.974
12 6 8 14 0.026
5 7 9 8 0.026
5 7 9 15 179.974
13 7 9 8 179.974
13 7 9 15 0.026
6 8 9 7 0.026
6 8 9 15 179.974
14 8 9 7 179.974
14 8 9 15 0.026
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