Numerical overview of the effect of the two successive geometry optimizations (GO) on the starting geometries of the 55 representative conformations. In the table, the distance in the 3D PC scores coordinate system is abbreviated as ‘d()’ and all have arbitrary units. With the labels ‘to start’ and ‘to opt. 1/2’ are short for with respect to the starting representative geometry and the geometry after a first/second GO, respectively.

	Start	Opt. 1	Opt. 2
DFT basis set	—	6-31G(d,p)	6-31++G(d,p)
Average d(inter repres.)	3.26	3.17	3.16
Range d(inter repres.)	0.10–6.25	0.02–5.97	0.01–5.98
Conformational groups	55	48	47
Average d(to start)	—	0.31	0.32
Range d(to start)	—	0.04–0.74	0.06–0.83
Average d(to opt. 1)	0.31	—	0.07
Range d(to opt. 1)	0.04–0.74	—	0.01–0.31
Average d(to opt. 2)	0.32	0.07	—
Range d(to opt. 2)	0.06–0.83	0.01–0.31	—