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![[Figure 3]](ba5250fig3mag.jpg)
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Figure 3
The distributions of geometrical parameters in the CSD compared with the ligand in PDB entry 4hvs. The thumbnail histograms represent observations in the CSD of bonds and valence angles between atoms identical to, and in similar environments to, the ligand. Red lines show the values observed in the ligand. The green bars of the histograms represent structures in the CSD as of August 2015, the yellow bars represent structures added between then and November 2015, and the red bars those added between November 2015 and February 2016. (a) Bond-length distributions. For the highlighted bonds, the values lie outside the range observed in small-molecule structures. (b) Bond valence angle distributions. For valence angles at the highlighted atoms, the values lie outside the range observed in small-molecule structures. Note that some CSD distributions are significantly more populated than others and also how the recent addition of many structures (i.e. red and yellow bars) better informs us of the expected valence angles of CF3 groups (c). |
![[Figure 3]](ba5250fig3.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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