Characteristics of the cis and trans isomers in the ground state, transition states (ts), and intermediates (im) of A and B schemes, as calculated by the DFT method.

Species, A scheme	Bond length (Å)				Dihedral angle (°)		Species, B scheme	Bond length (Å)				Dihedral angle (°)
(C18:2)	C9 C10	C10–C11	C11–C12	C12 C13	θ 1 a	θ 2 b	(C18:2)	C9 C10	C10–C11	C11–C12	C12 C13	θ 1 a	θ 2 b
9c, 12c	1.346	1.517	1.515	1.346	−0.272	0.850	9c, 12c	1.346	1.517	1.515	1.346	−0.272	0.850
tsa1	1.346	1.512	1.516	1.418	0.190	−8.322	tsb1	1.420	1.518	1.512	1.346	−8.746	0.500
ima1	1.345	1.509	1.491	1.495	0.163	−8.179	imb1	1.494	1.492	1.511	1.345	−16.123	0.859
ima2	1.345	1.509	1.492	1.487	0.420	−153.436	imb2	1.487	1.492	1.509	1.345	155.292	−0.356
tsa2	1.347	1.514	1.533	1.411	0.181	173.932	tsb2	1.411	1.520	1.511	1.346	172.245	−0.209
9c, 12t	1.346	1.515	1.516	1.342	−0.106	179.805	9t, 12c	1.343	1.515	1.516	1.346	179.564	−0.031
tsa3	1.419	1.521	1.515	1.343	10.825	179.490	tsb3	1.343	1.510	1.516	1.418	179.835	−8.179
ima3	1.419	1.522	1.511	1.342	8.964	−179.908	imb3	1.342	1.511	1.494	1.492	−179.769	−30.875
ima4	1.495	1.489	1.507	1.342	−157.516	−179.868	imb4	1.342	1.514	1.487	1.485	179.761	−154.259
tsa4	1.495	1.489	1.507	1.342	96.979	−179.909	tsb4	1.343	1.518	1.520	1.409	−179.704	174.079
9t, 12t	1.343	1.518	1.510	1.343	179.789	−178.774	9t, 12t	1.343	1.518	1.510	1.343	179.789	−178.774

^aDihedral angle of C8–C9–C10–C11.

^bDihedral angle of C11–C12–C13–C14.