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.

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
6a
 -101
 -177
 103
 179
 -155
 -86
7a
 -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.

Lakdawala et al. BMC Chemical Biology 2001 1:2   doi:10.1186/1472-6769-1-2