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Boronic acid, phenyl- |
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ID: API-19330 CAS:98-80-6 Supplier:APIchem SMILES:O[B](O)c1ccccc1 ChemMol.com FORMULA: C6H7BO2
MASS: 121.9296
EXACT MASS: 122.0539099
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
C 3 1.7320 1.7320 0.0000
C 4 2.6457 2.0000 1.0000 0.0000
C 5 2.0000 2.6457 1.0000 1.7320 0.0000
C 6 3.4641 3.0000 1.7320 1.0000 2.0000 0.0000
C 7 3.0000 3.4641 1.7320 2.0000 1.0000 1.7320
C 8 3.6055 3.6055 2.0000 1.7320 1.7320 1.0000
B 9 1.0000 1.0000 1.0000 1.7320 1.7320 2.6457
H 10 2.8291 1.7732 1.4157 0.6200 2.2900 1.4158
H 11 1.7733 2.8292 1.4158 2.2901 0.6201 2.6200
H 12 4.0130 3.3533 2.2900 1.4158 2.6199 0.6200
H 13 3.3533 4.0130 2.2901 2.6200 1.4158 2.2901
H 14 4.2100 4.2100 2.6200 2.2901 2.2901 1.4158
H 15 0.6200 1.8396 2.2901 3.1407 2.6200 4.0130
H 16 1.8396 0.6200 2.2901 2.6200 3.1407 3.6200
C 7 C 8 B 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
B 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 3.6200 4.2100 1.4158 3.2379 2.3716 4.5379
H 16 4.0130 4.2100 1.4158 2.3716 3.2380 3.9665
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 1.6200 0.0000
H 15 3.9665 4.8185 0.0000
H 16 4.5380 4.8185 1.7320 0.0000
ATOMIC CHARGES
O 1 0.0000000000
O 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
B 9 0.0000000000
H 10 0.0000000000
H 11 0.0000000000
H 12 0.0000000000
H 13 0.0000000000
H 14 0.0000000000
H 15 0.0000000000
H 16 0.0000000000
BOND ANGLES
15 1 9 HO O3 B2 120.001
9 1 15 B2 O3 HO 120.001
16 2 9 HO O3 B2 120.001
9 2 16 B2 O3 HO 120.001
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 B2 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 B2 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 B2 120.001
5 3 9 Car Car B2 120.001
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
15 1 9 2 0.026
15 1 9 3 179.974
16 2 9 1 0.026
16 2 9 3 179.974
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 1 179.974
4 3 9 2 0.026
5 3 9 1 0.026
5 3 9 2 179.974
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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