TABLE 2.

Main conformational families of lateral loops found by the first CICADA search (distance dependent dielectric constant ɛ = 4r) with x-ray quartet geometry

Family ID	No. of conformations	%	Thy geometry	Relative energy (kcal/mol)
As (C1)*	546	26	T7=T5-T8*	0.0
Ab (C2)*	376	18	T7=T5⊥T8*	1.7
B (C3)*	956	45	T5=T8*	9.7
Rest	230	11
All	2108	100

An additional CICADA search with MD-relaxed G-quartet provided a similar outcome, though the pairing in the lowest energy family changed to T5-T7=T8 (structure C4 in the following).

^*Signs =, -, and ⊥ represent two hydrogen bonds, single hydrogen bond, or T-shape (perpendicular) interaction between the thymines, respectively. C1, C2, and C3 are designations of representative loop geometries for each family.