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ID: 1701407939 Supplier:Focus Synthesis LLC. SMILES:C12(c3c(CC2)ccc(c3)Br)OCCCCO1 FORMULA: C13H15BrO2
MASS: 283.1610
EXACT MASS: 282.0255417
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 O 5 C 6
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C 1 0.0000
C 2 0.8236 0.0000
C 3 1.3302 0.8209 0.0000
O 4 0.9608 1.7712 2.0828 0.0000
O 5 0.9759 0.9738 1.7915 1.7488 0.0000
C 6 1.4998 0.8177 1.4189 2.4519 0.9962 0.0000
C 7 0.8225 1.3349 1.3362 0.8682 1.7953 2.1412
C 8 1.3293 1.3302 0.8236 1.6935 2.1480 2.1039
C 9 2.1097 1.4260 0.8219 2.9040 2.3538 1.6461
C 10 2.2246 1.4253 1.6385 3.1846 1.8266 0.8313
C 11 2.4600 1.6489 1.4252 3.3695 2.3671 1.4303
Br 12 2.9253 2.1765 2.4661 3.8807 2.3226 1.4294
C 13 1.7368 2.5476 3.0031 0.9731 2.1730 3.0776
C 14 1.7465 1.9391 2.7546 2.1793 0.9655 1.7975
C 15 2.1776 2.8732 3.5074 1.7539 2.1822 3.1766
C 16 2.1729 2.6425 3.4065 2.1814 1.7395 2.6906
C 7 C 8 C 9 C 10 C 11 Br 12
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C 7 0.0000
C 8 0.8260 0.0000
C 9 2.1460 1.5006 0.0000
C 10 2.7250 2.4509 1.4194 0.0000
C 11 2.7288 2.2222 0.8250 0.8167 0.0000
Br 12 3.5052 3.2764 2.1801 0.8277 1.4282 0.0000
C 13 1.8412 2.6665 3.8151 3.8806 4.1942 4.4798
C 14 2.5384 3.0412 3.3046 2.5666 3.2269 2.8372
C 15 2.5709 3.3608 4.2684 4.0078 4.4840 4.4611
C 16 2.8182 3.4936 4.0645 3.4925 4.1003 3.8001
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 2.1707 0.0000
C 15 0.9651 1.7511 0.0000
C 16 1.7426 0.9634 0.9774 0.0000
ATOMIC CHARGES
C 1 0.2070466685
C 2 0.0249245802
C 3 -0.0214438210
O 4 -0.3308996525
O 5 -0.3308996525
C 6 0.0067554622
C 7 0.0655289062
C 8 0.0315733452
C 9 -0.0039170917
C 10 0.0343870935
C 11 0.0063572603
Br 12 -0.0490072807
C 13 0.1450467373
C 14 0.1450467373
C 15 0.0347503538
C 16 0.0347503538
BOND ANGLES
3 8 7 Car C3 C3 108.193
8 7 1 C3 C3 C3 107.482
11 9 3 Car Car Car 119.862
9 3 2 Car Car Car 120.465
15 16 14 C3 C3 C3 128.907
16 14 5 C3 C3 O3 128.796
7 8 3 C3 C3 Car 108.193
8 3 2 C3 Car Car 107.977
14 16 15 C3 C3 C3 128.907
16 15 13 C3 C3 C3 127.544
3 9 11 Car Car Car 119.862
9 11 10 Car Car Car 119.673
TORSION ANGLES
3 2 1 4 0.026
3 2 1 5 179.974
3 2 1 7 0.026
6 2 1 4 179.974
6 2 1 5 0.026
6 2 1 7 179.974
9 3 2 1 179.974
9 3 2 6 0.026
8 3 2 1 0.026
8 3 2 6 179.974
13 4 1 2 179.974
13 4 1 5 0.026
13 4 1 7 179.974
14 5 1 2 179.974
14 5 1 4 0.026
14 5 1 7 179.974
10 6 2 1 179.974
10 6 2 3 0.026
8 7 1 2 0.026
8 7 1 4 179.974
8 7 1 5 0.026
3 8 7 1 0.026
11 9 3 2 0.026
11 9 3 8 179.974
11 10 6 2 0.026
12 10 6 2 179.974
9 11 10 6 0.026
9 11 10 12 179.974
15 13 4 1 0.026
16 14 5 1 0.026
16 15 13 4 0.026
15 16 14 5 0.026
7 8 3 2 0.026
7 8 3 9 179.974
14 16 15 13 0.026
3 9 11 10 0.026
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