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, 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.

Automatic generation of 3D-atomic coordinates for organic molecules