{
  "name": "Acetylsalicylic acid: computed shapes and longest dimension",
  "desc": "How the shapes of one acetylsalicylic acid molecule were computed and how long they are: the measured bond lengths and angles taken from four small molecules, the van der Waals radii, the turning and overlap rules, and the longest dimension between nuclei and with radii, with rows showing how the range depends on the rule; one quantity per row, each marked measured, computed, defined or assumed.",
  "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) and PubChem CID 2244 computed properties, 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",
    "Formula and heavy-atom count checked against PubChem CID 2244, National Library of Medicine, retrieved 2026-10-24",
    "Shapes, ranges and rule tests computed 2026-10-24"
  ]
}