This is the dataset for "The three-dimensional atomic-level structure of an amorphous glucagon-like peptide-1 receptor agonist"

Authors: Daria Torodii, Manuel Cordova, Jacob B. Holmes, Pinelopi Moutzouri, Tommaso Casalini, Sten O. Nilsson Lill, Arthur C. Pinon, Christopher S. Knee, Anna Svensk Ankarberg, Okky Dwichandra Putra, Staffan Schantz, Lyndon Emsley

The dataset is divided into three main subfolders described below.

Within the Data folder the following the sub folders are as described
	clusters_random
		coordinate files for a random selection of structure as described in the text
	clusters_selected_ref
		coordinate files for the "nmr set" selection of structure as described in the text
	DFTB_clusters_random
		DFTB input and output files for structures from clusters_random
	DFTB_clusters_selected_ref
		FTB input and output files for structures from clusters_selected_ref
	geometric_features
		JSON files containing all extracted geometric features as described in the text
	interaction_maps_ref
		3D atomic density maps as described in https://doi.org/10.1021/jacs.3c04538
	MD_snapshots
		PDB files for MD snapshots used the in the structural analysis
	ML_shifts
		Chemical shifts for each atomic environment predicted using ShiftML2 as described in the main text
	nmr_scoring_ref
		The score, as described in the main text, for each atomic environment
	TopSpin_data
		This directory contains all NMR experiments run on compound 1.

Within the Figures folder the following the sub folders are as described
	cluster_energies_ref
		Figures showing the relative formation energy as function of the measured geometric figure, also described in the main text
	nmr_scoring_ref
		Figures of the distribution of geometric feature observed in the "nmr set" and "md set"


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