Table 7.

Geometry fitting results for 2′,3′-cyclic phosphate parameterization

Bond (Å)	DFT	CHARMM*
O2′-P	1.71	1.71 (0.00)
O3′-P	1.71	1.71 (0.00)
P-O1P	1.50	1.50 (0.00)
P-O2P	1.50	1.50 (0.00)

Angle (°)	DFT	CHARMM*
C2′-O2′-PC	109.4	109.4 (0.0)
C3′-O3′-PC	109.4	109.4 (0.0)
O2′-PC-O3′	91.0	91.0 (0.0)
O2′-PC-O1/2C	109.0	109.0 (0.0)
O3′-PC-O1/2C	109.0	109.0 (0.0)
O1C-PC-O2C	124.5	124.5 (0.0)

Training set average geometries for geometry fitting of 2′,3′-cyclic phosphate.