Table 3.

Rotatable bonds used in the conformational analysis of crocacin A 8

Dihedral angle (°)a	Preferred valuesb	Dockedc	Jansen et al.d	1sqxe
t1	±120	107.3
t2	±120	108.3
t3	180	−143.9
t4	±90or180	94.5
t5	0 or 180	151.6
t6	180	158.8
t7	180	152.6
t8	180	−171.5
t9	±120	139.2	−120	−171.9
t10	−60	−70.2	−60	−75.6
t11	180	173.9	180	174
t12	180	−171.6	180	169.1
t13	−90	−112.8	−60	131.2

^aEster bonds were assumed to be trans.

^bThe preferred rotamers for these bonds, as determined by conformational analysis and Cambridge Structural Database²³ (CSD) searches.

^cThe dihedral angles exhibited in the final binding model of crocacin A.

^dThe dihedral angles determined by NMR²⁴.

^eThe dihedral angles for the equivalent bonds of stigmatellin 2 in the 1sqx structure.