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. 2017 May 11;7:1757. doi: 10.1038/s41598-017-01840-y

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Idealized active site geometries as a function of the pterin twist angle φ, related to the Rây-Dutt twist of classical coordination chemistry. The structures show geometry optimized structures with enforced C _2v and C ₂ point group symmetry, and the DFT computed relative energies of the twist transformation is shown in the graph in the lower panel.