BMC Chemical Biology

Table 1 C13 side chain dihedral angles for Taxol conformations 1–7 used as starting points for the optimization results recorded in Tables 2-5, deg.

From: Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study)

	C12-C13-O-C	C13-O-C1'-C2'	O-C1'-C2'-C3'	C1'-C2'-C3'-N	C2'-C3'-N-C	C1-C2-O-C(O)
1	-155	175	76	73	-89	-98
2	-100	-160	105	-48	-65	-88
3	-122	154	78	93	-149	-88
4	-100	-170	73	79	-89	-89
5	-99	-167	94	164	-168	-89
6^a	-101	-177	103	179	-155	-86
7^a	-104	180	159	176	-117	-86

^a Taxol conformations determined in the solid state;¹⁵ optimized using AMBER* with all non-terpenoid core dihedral angles frozen; 6 polar; 7 extended.

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