Clostridium botulinum is a taxonomic designation that comprehends a broad variety of spore forming, Gram-positive bacteria producing the botulinum neurotoxin (BoNT). C. botulinum is the etiologic agent of botulism, a rare but extremely severe neuroparalytic syndrome. Fine-resolution genetic characterization of C. botulinum isolates of any BoNT type is relevant for epidemiological studies, forensic microbiology and medical treatment. In this research we sequenced a set of Group I C. botulinum genomes. These new sequences where included in a yet published C. botulinum genome dataset in order to describe the resulting phylogeny. The genetic characterization allowed us to identify a new BoNT subtype, BoNT/F8. Moreover, BoNT genes were used to model nine diverse botulin neurotoxins, which were characterized together with the published experimental dataset in order to describe the interaction between BoNT catalytic domain structures and a set of ten peptide inhibitors