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. Author manuscript; available in PMC: 2011 Jun 28.
Published in final edited form as: J Mol Biol. 2009 Feb 21;387(5):1199–1210. doi: 10.1016/j.jmb.2009.02.037

Fig. 3. Energy plot of -CN bending out of the plane of the uridine ring.

Fig. 3

The energies for various geometries of 6-CN-UMP with C6–C7 bent with respect to the plane of the pyrimidine moiety were computed using Gaussian 98, using the basis set 6-31+G*, at the DFT/B3-LYP theory level in gas phase. The potential energy scans (PES) were conducted at 15° angle steps. Solid circles trace the energy for bending the angle (centre of the aromatic ring) – C6 – C7 and open circles trace the energy for the angle C6 – C7 – N8.