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Benzaldoxime |
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ID: API-42895 CAS:932-90-1 Supplier:APIchem SMILES:O/N=C\c1ccccc1 ChemMol.com FORMULA: C7H7NO
MASS: 121.1366
EXACT MASS: 121.0527638
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 1.0001 0.0000
C 3 2.0000 1.7320 0.0000
C 4 3.0000 2.6457 1.0000 0.0000
C 5 1.7321 2.0000 1.0000 1.7320 0.0000
C 6 3.6056 3.4641 1.7320 1.0000 2.0000 0.0000
C 7 2.6458 3.0000 1.7320 2.0000 1.0000 1.7320
C 8 3.4641 3.6055 2.0000 1.7320 1.7320 1.0000
C 9 1.7321 1.0000 1.0000 1.7320 1.7320 2.6457
H 10 3.3533 2.8291 1.4157 0.6200 2.2900 1.4158
H 11 1.2347 1.7733 1.4158 2.2901 0.6201 2.6200
H 12 4.2100 4.0130 2.2900 1.4158 2.6199 0.6200
H 13 2.8292 3.3533 2.2901 2.6200 1.4158 2.2901
H 14 4.0131 4.2100 2.6200 2.2901 2.2901 1.4158
H 15 2.2901 1.4157 1.4158 1.8397 2.2900 2.8292
H 16 0.6200 1.4158 2.6200 3.6200 2.2901 4.2100
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.6457 3.0000 0.0000
H 10 2.6199 2.2900 1.8396 0.0000
H 11 1.4158 2.2901 1.8397 2.8059 0.0000
H 12 2.2900 1.4157 3.1407 1.6200 3.2400 0.0000
H 13 0.6201 1.4158 3.1408 3.2400 1.6200 2.8059
H 14 1.4158 0.6200 3.6200 2.8059 2.8059 1.6199
H 15 3.1407 3.3533 0.6200 1.7320 2.4522 3.2380
H 16 3.1408 4.0130 2.2901 3.9665 1.7320 4.8184
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 1.6200 0.0000
H 15 3.6739 3.9665 0.0000
H 16 3.2380 4.5380 2.8059 0.0000
ATOMIC CHARGES
O 1 -0.4092042642
N 2 -0.0950088317
C 3 -0.0038172671
C 4 -0.0530454764
C 5 -0.0530454764
C 6 -0.0611545566
C 7 -0.0611545566
C 8 -0.0617218752
C 9 0.0734384604
H 10 0.0623914878
H 11 0.0623914878
H 12 0.0617764332
H 13 0.0617764332
H 14 0.0617585883
H 15 0.0868560877
H 16 0.3277633256
BOND ANGLES
16 1 2 HO O2 N2 120.000
1 2 9 O2 N2 C2 120.001
2 1 16 N2 O2 HO 120.000
5 3 4 Car Car Car 119.999
3 4 6 Car Car Car 120.001
3 4 10 Car Car HC 119.998
9 3 4 C2 Car Car 120.001
3 4 6 Car Car Car 120.001
3 4 10 Car Car HC 119.998
4 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 11 Car Car HC 120.002
9 3 5 C2 Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 11 Car Car HC 120.002
4 3 9 Car Car C2 120.001
3 9 15 Car C2 HC 120.002
5 3 9 Car Car C2 120.001
3 9 15 Car C2 HC 120.002
10 4 6 HC Car Car 120.002
4 6 8 Car Car Car 120.001
4 6 12 Car Car HC 120.002
6 4 10 Car Car HC 120.002
11 5 7 HC Car Car 119.997
5 7 8 Car Car Car 120.001
5 7 13 Car Car HC 119.997
7 5 11 Car Car HC 119.997
12 6 8 HC Car Car 119.998
6 8 14 Car Car HC 120.001
8 6 12 Car Car HC 119.998
13 7 8 HC Car Car 120.002
7 8 14 Car Car HC 120.001
8 7 13 Car Car HC 120.002
TORSION ANGLES
16 1 2 9 179.974
1 2 9 3 0.026
1 2 9 15 179.974
5 3 4 6 0.026
5 3 4 10 179.974
9 3 4 6 179.974
9 3 4 10 0.026
4 3 5 7 0.026
4 3 5 11 179.974
9 3 5 7 179.974
9 3 5 11 0.026
4 3 9 2 179.974
4 3 9 15 0.026
5 3 9 2 0.026
5 3 9 15 179.974
3 4 6 8 0.026
3 4 6 12 179.974
10 4 6 8 179.974
10 4 6 12 0.026
3 5 7 8 0.026
3 5 7 13 179.974
11 5 7 8 179.974
11 5 7 13 0.026
4 6 8 7 0.026
4 6 8 14 179.974
12 6 8 7 179.974
12 6 8 14 0.026
5 7 8 6 0.026
5 7 8 14 179.974
13 7 8 6 179.974
13 7 8 14 0.026
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