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(benzyloxy)benzene |
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ID: BBC/373 CAS:946-80-5 Supplier:Aronis SMILES:c1cccc(c1)COc1ccccc1 FORMULA: C13H12O
MASS: 184.2338
EXACT MASS: 184.0888150
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4326 0.8241 0.0000
C 7 2.1808 2.4775 2.1880 1.4339 0.8250 1.4283
O 8 2.8562 2.9772 2.4801 1.6530 1.4289 2.1820
C 9 3.5942 3.7832 3.3051 2.4780 2.1827 2.8572
C 10 4.2835 4.3658 3.7827 2.9739 2.8562 3.5941
C 11 5.0141 5.1517 4.5949 3.7794 3.5935 4.2841
C 12 5.1477 5.4097 4.9521 4.1250 3.7780 4.3628
C 13 4.5838 4.9451 4.5914 3.7772 3.2925 3.7729
C 14 3.7738 4.1222 3.7802 2.9728 2.4697 2.9697
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 0.8250 0.0000
C 9 1.4289 0.8250 0.0000
C 10 2.1818 1.4273 0.8253 0.0000
C 11 2.8558 2.1799 1.4269 0.8243 0.0000
C 12 2.9721 2.4719 1.6469 1.4291 0.8259 0.0000
C 13 2.4675 2.1758 1.4226 1.6500 1.4319 0.8292
C 14 1.6447 1.4229 0.8199 1.4284 1.6506 1.4305
C 13 C 14
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C 13 0.0000
C 14 0.8229 0.0000
ATOMIC CHARGES
C 1 -0.0002074836
C 2 -0.0000171340
C 3 -0.0002074836
C 4 -0.0006896248
C 5 0.0211608502
C 6 -0.0006896248
C 7 0.2319844793
O 8 -0.4706416409
C 9 0.1390523615
C 10 0.0369144039
C 11 0.0031124631
C 12 0.0002015668
C 13 0.0031124631
C 14 0.0369144039
BOND ANGLES
6 5 7 Car Car C3 120.020
5 7 8 Car C3 O3 119.999
7 5 6 C3 Car Car 120.020
5 6 1 Car Car Car 120.135
TORSION ANGLES
4 5 7 8 0.026
6 5 7 8 179.974
2 3 4 5 0.026
5 7 8 9 179.974
7 8 9 10 179.974
7 8 9 14 0.026
3 4 5 7 179.974
3 4 5 6 0.026
8 9 10 11 179.974
14 9 10 11 0.026
1 2 3 4 0.026
9 10 11 12 0.026
7 5 6 1 179.974
4 5 6 1 0.026
10 11 12 13 0.026
5 6 1 2 0.026
11 12 13 14 0.026
6 1 2 3 0.026
12 13 14 9 0.026
13 14 9 8 179.974
13 14 9 10 0.026
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