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ID: Supplier:Focus Synthesis LLC. SMILES:C1(=O)NC2(c3c(N1)c(Br)ccc3)CCC2 FORMULA: C11H11BrN2O
MASS: 267.1218
EXACT MASS: 266.0054750
INTERATOMIC DISTANCES
C 1 C 2 N 3 N 4 C 5 C 6
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C 1 0.0000
C 2 1.4252 0.0000
N 3 0.8293 1.6448 0.0000
N 4 0.8213 0.8255 1.4282 0.0000
C 5 1.4318 1.4246 0.8234 1.6503 0.0000
C 6 1.6489 0.8210 1.4252 1.4282 0.8234 0.0000
C 7 2.1766 0.8256 2.4703 1.4253 2.1806 1.4282
O 8 0.8251 2.1823 1.4303 1.4295 2.1833 2.4740
Br 9 2.4590 1.4241 2.9620 1.6376 2.8488 2.1759
C 10 2.4652 1.4205 2.1691 2.1751 1.4169 0.8163
C 11 1.6503 2.1770 0.8210 2.1799 0.8250 1.6484
C 12 2.2516 1.9650 1.5883 2.3945 0.8198 1.1604
C 13 2.9658 1.6433 2.8463 2.4688 2.1725 1.4211
C 14 2.4095 2.5779 1.5980 2.8008 1.1747 1.8529
C 15 2.8463 1.4211 2.9623 2.1740 2.4646 1.6412
C 7 O 8 Br 9 C 10 C 11 C 12
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C 7 0.0000
O 8 2.8548 0.0000
Br 9 0.8211 2.9625 0.0000
C 10 1.6503 3.2902 2.4714 0.0000
C 11 2.9710 2.1786 3.5841 2.1724 0.0000
C 12 2.5669 2.9928 3.3346 1.2290 1.1686 0.0000
C 13 1.4296 3.7734 2.1839 0.8250 2.9652 2.0517
C 14 3.2796 3.0010 3.9965 2.0644 0.8322 0.8371
C 15 0.8219 3.5875 1.4304 1.4267 3.2896 2.5949
C 13 C 14 C 15
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C 13 0.0000
C 14 2.8883 0.0000
C 15 0.8251 3.4011 0.0000
ATOMIC CHARGES
C 1 0.3436932476
C 2 0.0786716743
N 3 -0.1861400366
N 4 -0.1607325837
C 5 0.1000479050
C 6 0.0115065989
C 7 0.0496582327
O 8 -0.2488082914
Br 9 -0.0476553441
C 10 -0.0013610329
C 11 0.0243630615
C 12 0.0243630615
C 13 0.0003196014
C 14 0.0040904706
C 15 0.0079834352
BOND ANGLES
6 5 3 Car C3 Nam 119.858
5 3 1 C3 Nam C2 120.071
13 10 6 Car Car Car 119.958
10 6 2 Car Car Car 120.363
14 11 5 C3 C3 C3 90.289
11 5 3 C3 C3 Nam 59.744
11 5 6 C3 C3 Car 179.601
3 5 6 Nam C3 Car 119.858
5 6 2 C3 Car Car 120.071
5 11 14 C3 C3 C3 90.289
11 14 12 C3 C3 C3 88.864
6 10 13 Car Car Car 119.958
10 13 15 Car Car Car 119.679
TORSION ANGLES
6 2 4 1 0.026
7 2 4 1 179.974
5 3 1 4 0.026
5 3 1 8 179.974
2 4 1 3 0.026
2 4 1 8 179.974
11 5 3 1 179.974
12 5 3 1 179.974
6 5 3 1 0.026
10 6 2 4 179.974
10 6 2 7 0.026
5 6 2 4 0.026
5 6 2 7 179.974
9 7 2 4 0.026
9 7 2 6 179.974
15 7 2 4 179.974
15 7 2 6 0.026
13 10 6 2 0.026
13 10 6 5 179.974
14 11 5 3 179.974
14 11 5 12 0.026
14 11 5 6 179.974
14 12 5 3 0.026
14 12 5 11 0.026
14 12 5 6 179.974
10 13 15 7 0.026
11 14 12 5 0.026
13 15 7 2 0.026
13 15 7 9 179.974
3 5 6 2 0.026
3 5 6 10 179.974
11 5 6 2 0.026
11 5 6 10 179.974
12 5 6 2 179.974
12 5 6 10 0.026
5 11 14 12 0.026
6 10 13 15 0.026
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