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. 2016 Feb 22;10:8. doi: 10.1186/s13065-016-0152-5

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© Gelbrich et al. 2016

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided 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 Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 15 — a Definition of the torsion angles ϕ and ω used to characterise the molecular geometry of Pbtl. b Conformational energy surface of the Pbtl molecule with respect to ϕ and ω, calculated at the MP2 level of theory with the 6-31G(d,p) basis set, with the rest of the molecule optimised in 30° intervals of ϕ and ω. The data points (ϕ, ω)/(−ϕ, −ω) represent the experimental torsion angles in crystal forms of Pbtl, all of which are centrosymmetric. A, B and C are examples of characteristic conformations