Table 1.

NMR and refinement statistics for calculated structures

Statistics	Parallel-dimer layers	Uneven-dimer columns	Antiparallel-dimer layers	Antiparallel-monomer columns
NMR distance constraints
Total intermolecular C–C constraints*	94	96	102	81
Constraints in class −3.5 Å	63	70	70	55
Constraints in class 3.5–4.5 Å	21	20	20	22
Constraints in class 4.5–5.5 Å	6	4	8	2
Constraints in class 5.5–7.0 Å	4	2	4	4
Structure statistics
Violations, mean and SD
Distance constraints, ņ	0.9 ± 1.0	1.6 ± 1.1	1.6 ± 1.6	1.7 ± 1.6
Distance constraints ± 50%, Ň	0.2 ± 0.4	0.6 ± 0.7	0.8 ± 1.2	0.8 ± 1.1
Deviations from idealized geometry
Bond lengths, Å	0.01	0.01	0.01	0.01
Bond angles, °	0.6	0.6	0.6	0.6
Average pairwise rmsd, ŧ
Heavy	2.99 ± 0.63	3.03 ± 0.64	3.41 ± 0.70	6.21 ± 2.07
Backbone	0.20 ± 0.06	0.19 ± 0.05	0.63 ± 0.27	3.26 ± 1.82

*The numbers of the distance constraints for the stacking molecules in the central part in the optimized assembly structure consisting of 18 molecules.

^†Average values of differences between experimental distances r_j,k,l,m and those in optimized structures, r_j,k,l,m^opt.

^‡Averages of the deviations from the error bounds defined by r_j,k,l,m^opt − 1.5r_j,k,l,m (for 1.5r_j,k,l,m < r _j,k,l,m^opt), 0 (for 0.5r_j,k,l,m ≤ r_j,k,l,m^opt ≤ 1.5r_j,k,l,m), and 0.5r_j,k,l,m − r _j,k,l,m^opt (for r _j,k,l,m^opt < 0.5r_j,k,l,m).

^§Pairwise rmsd was calculated for the 10 lowest-energy structures of 200 calculations.