. Author manuscript; available in PMC: 2014 Apr 29.

Published in final edited form as: J Chem Theory Comput. 2012 Jan 20;8(3):1092–1107. doi: 10.1021/ct200657e

Table 3.

Topology and geometry of a simulated DNA minicircle¹⁷ at the double-helix level for two types of discrete ribbons. One ribbon, here denoted (P,P), is constructed from the phosphorus atoms attached to hydrogen-bonded base pairs. The other ribbon is generated from the origins and coordinate frames assigned to DNA base pairs by the 3DNA software. See 1 and 2 for the definitions of the parameters and the equations used to compute numerical values.

quantity	(P,P)	base pairs
Lk	6	6
Wr	0.078	−0.007
Tw	5.922	6.007
L (Å)	239.90	239.63
κ̄ (deg ·Å⁻¹)	4.26 (2.40)	5.38 (2.78)
τ̄ (deg ·Å⁻¹)	9.00 (1.47)	9.06 (1.40)
θ (deg)	32.80° (3.17°)	33.27° (4.64°)