{
  "name": "Acetylsalicylic acid: coordinates of one computed shape",
  "desc": "x, y and z of the 21 nuclei of the acetylsalicylic acid shape drawn on this page, in ångström, with each atom's element and role; a computed shape, not a measured structure.",
  "lic": "CC BY 4.0",
  "lic_url": "https://creativecommons.org/licenses/by/4.0/",
  "by": "Ants, Cells & Atoms",
  "url": "https://antscellsandatoms.com/molecules/aspirin/",
  "from": [
    "Wikidata Q18216 canonical SMILES (P233), CC0, read 2026-10-24",
    "NIST CCCBDB experimental geometry pages for benzene, phenol, acetic acid and methyl formate, read 2026-10-24",
    "PubChem element records 1, 6, 8 (van der Waals radii, for the overlap rule), read 2026-10-24"
  ],
  "how": "Compiled by Ants, Cells & Atoms from the data listed",
  "data_by": [
    "Structure: Wikidata Q18216, canonical SMILES (P233), CC0, retrieved 2026-10-24",
    "Bond lengths and angles of benzene, phenol, acetic acid and methyl formate: NIST Computational Chemistry Comparison and Benchmark Database, Release 22 (SRD 101), experimental geometries citing Herzberg 1966 and Hellwege & Hellwege 1976, retrieved 2026-10-24",
    "van der Waals radii H 120, C 170, O 152 pm: Bondi 1964, as listed in PubChem element records 1, 6 and 8, retrieved 2026-10-24",
    "Coordinates computed 2026-10-24"
  ]
}