Table 2.

Location, relative energetics and population of the energy valleys on the PESs of a GC dinucleotide monophosphate in the PCS derived from duplex DNA crystal structures

Minimum	Location of minima in PC subspace			Energy of the minimumb (kcal mol−1)	Valley depthc (kcal mol−1)	Valley volume (105 degree3)	% Population at 298 K	Classification (DNA form)
	PC1	PC2	PC3
(a) Using radius-dependent dielectric model (RDIE)a
1	−80	20	40	0.00	5.50	4.60	96.01	BI
4	100	−20	20	1.88	4.12	2.06	3.97	A
2	−20	220	−20	5.03	5.97	6.07	0.02	CrB
5	140	160	−40	6.82	4.18	3.18	0.00	Crank A
6	40	−240	80	15.49	1.01	0.280	0.00	−CrA
3	−160	−140	40	16.02	1.48	0.913	0.00	−CrB
(b) In vacuum (CDIE)a
1	−80	20	20	2.11	3.5	2.55	5.18	BI
4	100	−20	0	0.00	5.5	2.85	94.82	A
2	−20	200	−20	14.72	1.5	0.83	0.00	CrB
5d	—	—	—	—	—	—	—	—
6d	—	—	—	—	—	—	—	—
3	−160	−140	60	16.56	4.5	1.32	0.00	−CrB

^aMinima corresponding to valleys <0.5 kcal mol⁻¹ deep were ignored.

^bEnergies are relative to the global energy minimum on the respective PES.

^cThe valley depth is calculated relative to the lowest energy saddle point connecting it to neighbouring valleys.

^dNot observed as an energy minimum.