Table 2. Structural information from MD simulation.

Fibre	Intercore BTA distance (Å)	Average dihedral angle	Equilibrated length (nm)	Average thickness* (nm)	Persistent H-bonds†	% Of H-bonds in initial helicity‡
(1)	≈3.7–3.8	−66.0°	7.1	3.6–4.7	39	45
(2)	≈3.4–3.5	−98.8°	9.5	3.5–3.8	56	76
(2*)	≈3.6–3.7	−85.2°	7.2	3.8–5.0	48	58

MD, molecular dynamics.

^*Average thickness may vary depending on the sections of the fibres.

^†Number of hydrogen bonds present for more than 95% of time during the last 100 ns of the equilibrated MD simulations.

^‡Percentage of H-bonds remaining in the initial starting P-helicity; (−90° to −180°).