Structure and Stability of Chemically Modified DNA Bases: Quantum Chemical Calculations on 16 Isomers of Diphosphocytosine

Table 5

NPA atomic charges at B3lyp/6-31+G(d)//B3lyp/6-31+G(d) PCM.

	PC1	PC2	PC3	PC4	PC5	PC6	PC7	PC8	PC9	PC10	PC11	PC12	PC13	PC14	PC15	PC16
C1	−0.298	−0.316	−0.297	−0.385	−0.302	−0.263	−0.297	−0.269	−0.303	−0.367	−0.308	−0.296	−0.238	−0.271	−0.251	−0.282
C2	−0.147	−0.106	−0.152	−0.057	−0.052	−0.056	−0.057	−0.049	−0.061	−0.061	−0.126	−0.151	−0.096	−0.088	−0.067	−0.073
P3	0.441	0.462	0.591	0.530	0.577	0.614	0.648	0.516	0.563	0.539	0.484	0.591	0.571	0.655	0.474	0.556
C4	−0.066	−0.375	−0.403	−0.361	−0.369	−0.348	−0.338	−0.007	−0.011	−0.033	−0.383	−0.403	−0.374	−0.402	−0.347	−0.369
P5	0.591	0.585	0.545	0.627	0.597	0.513	0.498	0.561	0.564	0.534	0.605	0.544	0.603	0.589	0.647	0.645
C6	−0.495	−0.559	−0.568	−0.158	−0.526	−0.536	−0.521	−0.515	−0.517	−0.587	−0.567	−0.568	−0.535	−0.515	−0.530	−0.516
N7	−0.819	−0.835	−0.846	−0.585	−0.616	−0.636	−0.645	−0.629	−0.620	−0.836	−0.840	−0.845	−0.631	−0.630	−0.633	−0.635
O8	−0.562	−0.702	−0.706	−0.662	−0.692	−0.697	−0.693	−0.535	−0.539	−0.545	−0.698	−0.705	−0.698	−0.707	−0.699	−0.704
H9	0.237	0.232	0.236	0.293	0.243	0.262	0.245	0.268	0.253	0.238	0.232	0.235	0.265	0.244	0.263	0.245
H10	0.010	0.263	0.267	−0.157	0.261	0.264	0.263	0.013	0.011	0.018	0.262	0.2665	−0.003	0.001	0.004	0.003
H11	0.266	0.420	0.412	0.379	0.508	0.363	0.511	0.267	0.266	0.266	0.415	0.411	0.266	0.264	0.264	0.263
H12	0.415	0.428	0.417	0.507	0.011	0.512	0.025	0.366	0.029	0.415	0.421	0.417	0.365	0.355	0.365	0.357
H13	0.427	0.504	0.506	0.029	0.361	0.006	0.361	0.012	0.363	0.418	0.502	0.506	0.506	0.504	0.510	0.511