Molecular structure by the constrained damped least‐squares (CDLS) method

A method for simulating three-dimensional molecular structure is presented. The method can satisfy any number of constraints on the molecular structure. The constraints can pertain to the constancy of individual distances and angles or be related to point-group symmetry. A simulated three-dimonsional model is forced to satisfy the required constraints in the least-squares sense. The least-squares optimization is damped to guard against convergence failure. This method is suggested as a tool to obtain approximate molecular structure in situations where a number of quantitative features are known about a molecular structure from preliminary crystallographic results but not the full molecular structure. An application to the structure of enniatin B–K+ complex is given to illustrate such a use.