Electronic and structural properties of the cholesteryl acetate are in
vestigated using semi-empirical quantum calculation. In the present ar
ticle we perform an energy minimization through series of different co
nfigurations and a particular attention is given to the steroid ring s
tructures. Different orientations and directions for the acetyl and th
e iso-octyl groups are observed for the suggested configurations. A co
mparison between calculated and experimental data show that the method
not often used for large molecules is reliable and yields to values o
f bond lengths and bond angles close to those obtained by neutron diff
raction at low temperature. (C) 1998 Elsevier Science B.V.