One of the first successful examples of nonenzymatic RNA self-replication was demonstrated by Lohrmann and Orgel in 1980 , in which they used guanosine-5 ′ -phosphoroimidazolides to synthesize oligoguanylic acids on the poly(C) template. Unlike nucleotide triphosphates, phosphoroimidazolides proved to offer much higher reactivity and enabled the so-called primer extension reaction with the catalytic support of Pb 2+ and Zn 2+ cations . This process was improved a year later by applying a more reactive 2-methylimidazole activating group instead of imidazole . However, this improvement did not resolve the original challenge of copying adenosine and uridine, which almost completely blocked further RNA strand synthesis. Enzyme-free replication of nucleic acids has been extensively studied by numerous groups since then. These efforts included further developments of nonenzymatic primer extension of canonical and alternative nucleic acids with phosphoroimidazolides on different heterogeneous templates or immobilization of RNA and other or other forms of activation, like adenine derivatives . It included also various approaches to templated ligation of RNA oligonucleotides, involving condensing agents and organocatalysis . The computational work presented here focused on several variants of nonenzymatic template copying involving phosphoroimidazolides, hence, we offer more background on the associated scenarios below.