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3-benzoylpyridine |
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ID: API-9354 CAS:5424-19-1 Supplier:APIchem SMILES:O=C(c1ccccc1)c1cccnc1 ChemMol.com FORMULA: C12H9NO
MASS: 183.2060
EXACT MASS: 183.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.4641 0.0000
C 3 1.7320 3.0000 0.0000
C 4 1.7320 1.7320 1.7320 0.0000
C 5 1.0000 2.6457 1.0000 1.0000 0.0000
C 6 2.6458 2.6458 1.0001 2.0000 1.7321 0.0000
C 7 2.0000 4.0000 1.0000 2.6457 1.7320 1.7321
C 8 2.0000 2.0000 2.6457 1.0000 1.7320 3.0000
C 9 3.4641 3.4641 1.7321 3.0000 2.6458 1.0000
C 10 3.0000 4.5826 1.7321 3.4641 2.6458 2.0000
C 11 2.6457 1.0000 2.0000 1.0000 1.7320 1.7321
C 12 3.6055 4.3589 2.0000 3.6056 3.0000 1.7320
C 13 3.0000 1.7320 3.4641 1.7320 2.6457 3.6056
C 14 3.6055 1.0000 3.6055 2.0000 3.0000 3.4641
H 15 2.8292 2.0699 1.4158 1.7733 1.8397 0.6200
H 16 1.7732 4.3433 1.4158 2.8292 1.8397 2.2901
H 17 1.7732 2.6199 2.8291 1.4157 1.8396 3.3533
H 18 2.8292 1.4158 1.7733 1.4158 1.8397 1.2347
H 19 4.0130 3.5192 2.2901 3.3533 3.1408 1.4157
H 20 3.3533 5.1927 2.2901 4.0131 3.1408 2.6200
H 21 4.2100 4.8708 2.6200 4.2100 3.6200 2.2900
H 22 3.3533 2.2900 4.0130 2.2900 3.1407 4.2100
H 23 4.2100 1.4158 4.2100 2.6200 3.6200 4.0131
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.4641 0.0000
C 9 2.0000 4.0000 0.0000
C 10 1.0001 4.3589 1.7320 0.0000
C 11 3.0000 1.7320 2.6458 3.6056 0.0000
C 12 1.7321 4.5826 1.0000 1.0000 3.4641 0.0000
C 13 4.3589 1.0000 4.5826 5.1962 2.0000 5.2915
C 14 4.5826 1.7320 4.3589 5.2915 1.7320 5.1962
H 15 2.2901 2.7431 1.4158 2.6200 1.2347 2.2901
H 16 0.6200 3.5191 2.6200 1.4158 3.3533 2.2901
H 17 3.5191 0.6200 4.3433 4.4726 2.2900 4.8212
H 18 2.7431 2.2901 2.0699 3.2069 0.6201 2.9435
H 19 2.6200 4.3433 0.6200 2.2900 2.8292 1.4158
H 20 1.4158 4.8708 2.2901 0.6200 4.2101 1.4158
H 21 2.2901 5.1927 1.4158 1.4157 4.0130 0.6200
H 22 4.8707 1.4158 5.1927 5.7415 2.6199 5.8808
H 23 5.1927 2.2901 4.8708 5.8809 2.2901 5.7415
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 3.2069 2.9436 0.0000
H 16 4.4726 4.8212 2.8059 0.0000
H 17 1.4158 2.2900 3.1864 3.4641 0.0000
H 18 2.6200 2.2901 0.6582 3.1864 2.8059 0.0000
H 19 4.8212 4.4726 1.6199 3.2400 4.7431 2.2145
H 20 5.7415 5.8809 3.2400 1.6200 4.9340 3.8242
H 21 5.8808 5.7415 2.8059 2.8059 5.4399 3.4641
H 22 0.6200 1.4157 3.8242 4.9340 1.6200 3.2400
H 23 1.4158 0.6200 3.4641 5.4400 2.8059 2.8059
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 2.8059 0.0000
H 21 1.6200 1.6199 0.0000
H 22 5.4399 6.2700 6.4759 0.0000
H 23 4.9340 6.4759 6.2700 1.6199 0.0000
ATOMIC CHARGES
O 1 -0.2866029260
N 2 -0.2625545053
C 3 0.0223053782
C 4 0.0403244270
C 5 0.1945878725
C 6 -0.0509182574
C 7 -0.0509182574
C 8 -0.0480285878
C 9 -0.0610863634
C 10 -0.0610863634
C 11 0.0383661017
C 12 -0.0617201699
C 13 -0.0429225108
C 14 0.0275932556
H 15 0.0624602646
H 16 0.0624602646
H 17 0.0625532562
H 18 0.0836560417
H 19 0.0617772765
H 20 0.0617772765
H 21 0.0617585949
H 22 0.0632842197
H 23 0.0829337119
BOND ANGLES
14 2 11 Car Nar Car 120.001
2 11 18 Nar Car HC 119.997
11 2 14 Car Nar Car 120.001
2 14 23 Nar Car HC 120.001
6 3 5 Car Car C2 120.001
7 3 5 Car Car C2 120.001
5 3 6 C2 Car Car 120.001
3 6 9 Car Car Car 120.001
3 6 15 Car Car HC 119.998
7 3 6 Car Car Car 119.998
3 6 9 Car Car Car 120.001
3 6 15 Car Car HC 119.998
5 3 7 C2 Car Car 120.001
3 7 10 Car Car Car 119.998
3 7 16 Car Car HC 120.002
6 3 7 Car Car Car 119.998
3 7 10 Car Car Car 119.998
3 7 16 Car Car HC 120.002
8 4 5 Car Car C2 120.001
11 4 5 Car Car C2 120.001
5 4 8 C2 Car Car 120.001
4 8 13 Car Car Car 120.001
4 8 17 Car Car HC 119.998
11 4 8 Car Car Car 119.999
4 8 13 Car Car Car 120.001
4 8 17 Car Car HC 119.998
5 4 11 C2 Car Car 120.001
4 11 18 Car Car HC 120.002
8 4 11 Car Car Car 119.999
4 11 18 Car Car HC 120.002
15 6 9 HC Car Car 120.001
6 9 12 Car Car Car 120.001
6 9 19 Car Car HC 119.998
9 6 15 Car Car HC 120.001
16 7 10 HC Car Car 120.000
7 10 12 Car Car Car 120.001
7 10 20 Car Car HC 119.998
10 7 16 Car Car HC 120.000
17 8 13 HC Car Car 120.002
8 13 14 Car Car Car 120.001
8 13 22 Car Car HC 120.002
13 8 17 Car Car HC 120.002
19 9 12 HC Car Car 120.002
9 12 21 Car Car HC 120.002
12 9 19 Car Car HC 120.002
20 10 12 HC Car Car 120.001
10 12 21 Car Car HC 119.998
12 10 20 Car Car HC 120.001
22 13 14 HC Car Car 119.998
13 14 23 Car Car HC 120.001
14 13 22 Car Car HC 119.998
TORSION ANGLES
14 2 11 4 0.026
14 2 11 18 179.974
11 2 14 13 0.026
11 2 14 23 179.974
6 3 5 1 179.974
6 3 5 4 0.026
7 3 5 1 0.026
7 3 5 4 179.974
5 3 6 9 179.974
5 3 6 15 0.026
7 3 6 9 0.026
7 3 6 15 179.974
5 3 7 10 179.974
5 3 7 16 0.026
6 3 7 10 0.026
6 3 7 16 179.974
8 4 5 1 0.026
8 4 5 3 179.974
11 4 5 1 179.974
11 4 5 3 0.026
5 4 8 13 179.974
5 4 8 17 0.026
11 4 8 13 0.026
11 4 8 17 179.974
5 4 11 2 179.974
5 4 11 18 0.026
8 4 11 2 0.026
8 4 11 18 179.974
3 6 9 12 0.026
3 6 9 19 179.974
15 6 9 12 179.974
15 6 9 19 0.026
3 7 10 12 0.026
3 7 10 20 179.974
16 7 10 12 179.974
16 7 10 20 0.026
4 8 13 14 0.026
4 8 13 22 179.974
17 8 13 14 179.974
17 8 13 22 0.026
6 9 12 10 0.026
6 9 12 21 179.974
19 9 12 10 179.974
19 9 12 21 0.026
7 10 12 9 0.026
7 10 12 21 179.974
20 10 12 9 179.974
20 10 12 21 0.026
8 13 14 2 0.026
8 13 14 23 179.974
22 13 14 2 179.974
22 13 14 23 0.026
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