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

Table 3

NPA atomic charges at MP2/6-31+G(d).

	PC1	PC2	PC3	PC4	PC5	PC6	PC7	PC8	PC9	PC10	PC11	PC12	PC13	PC14	PC15	PC16
C1	−0.327	−0.343	−0.338	−0.267	−0.311	−0.265	−0.308	−0.267	−0.302	−0.443	−0.343	−0.338	−0.227	−0.267	−0.245	−0.283
C2	−0.041	−0.068	−0.077	−0.025	−0.024	−0.017	−0.016	−0.015	−0.033	0.017	−0.068	−0.077	−0.061	−0.064	−0.041	−0.045
P3	0.393	0.503	0.584	0.594	0.657	0.680	0.704	0.580	0.624	0.613	0.503	0.584	0.578	0.668	0.475	0.559
C4	0.029	−0.336	−0.338	−0.352	−0.326	−0.293	−0.268	0.061	0.057	0.033	−0.335	−0.338	−0.322	−0.361	−0.280	−0.314
P5	0.636	0.615	0.531	0.640	0.605	0.517	0.485	0.621	0.625	0.509	0.614	0.531	0.669	0.667	0.713	0.711
C6	−0.468	−0.533	−0.523	−0.555	−0.521	−0.545	−0.514	−0.535	−0.525	−0.515	−0.533	−0.523	−0.559	−0.530	−0.553	−0.525
N7	−0.893	−0.903	−0.904	−0.646	−0.655	−0.683	−0.690	−0.675	−0.663	−0.896	−0.903	−0.904	−0.676	−0.671	−0.677	−0.677
O8	−0.661	−0.774	−0.776	−0.771	−0.771	−0.773	−0.770	−0.628	−0.635	−0.645	−0.774	−0.776	−0.771	−0.775	−0.772	−0.778
H9	0.234	0.232	0.232	0.256	0.237	0.257	0.239	0.262	0.248	0.233	0.232	0.232	0.259	0.239	0.258	0.240
H10	−0.021	0.259	0.261	0.254	0.254	0.257	0.256	−0.019	−0.022	−0.013	0.259	0.261	−0.037	−0.036	−0.029	−0.030
H11	0.261	0.414	0.413	0.373	0.517	0.367	0.522	0.261	0.261	0.262	0.414	0.413	0.261	0.260	0.259	0.258
H12	0.421	0.419	0.421	0.515	−0.025	0.523	−0.006	0.371	−0.003	0.423	0.419	0.421	0.371	0.359	0.370	0.361
H13	0.436	0.513	0.515	−0.016	0.365	−0.026	0.365	−0.017	0.367	0.423	0.513	0.515	0.514	0.511	0.522	0.521