Automatic generation of 3D-atomic coordinates for organic molecules

Abstract

A system has been developed that can automatically generate three-dimensional atomic coordinates from the constitution of a molecule as expressed by a connection table. The program, CORINA, is applicable to the entire range of organic chemistry. It can also handle structures that are beyond the scope of some other programs, $\text{e.g.}$, macrocyclic and polymacrocyclic molecules. Computation times are short and the results compare favorably with data from X-ray crystallography and with those of molecular mechanics calculations.