caffeine — License & Provenance

CAS 58-08-2 · C8H10N4O2 · MolGod 3D molecular model

caffeine (CAS 58-08-2) — full MolGod record: all data sections for this substance — properties, safety, regulatory status, spectra, literature.

COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.

Identity

MolGod Identification NumberMG_751-125-824-41
CAS Registry Number58-08-2
Name sourceMolGod_Name_Registry (en)
Molecular formulaC8H10N4O2
PubChem CID2519
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
WikidataQ60235
MolGod molecule recordcaffeine (CAS 58-08-2) — molecule record
Full MolGod recordcaffeine — full record (all data sections)

Geometry provenance

SourcePubChem, record_type=3d (computed conformer)
Endpointhttps://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/2519/record/SDF?record_type=3d
Dimensionality3d
Retrieved2026-10-08 01:27:22
Atoms / bonds24 / 25
ModificationNone. Atomic coordinates and connectivity are used unchanged; no geometry was modelled, adjusted or inferred.

Preview

3D molecular model of caffeine (CAS 58-08-2), ball-and-stick representation, rendered from the MolGod STL fileDownload image


Rendered from this exact STL file, not from a second source. Single material — the STL format carries no colour channel. Colours in the preview are assigned by the renderer from the element palette and are not part of the downloadable geometry.

Engraved variant

3D molecular model of caffeine (CAS 58-08-2), engraved variant: element symbols recessed into each atom sphere, rendered from the MolGod STL fileDownload image

The element symbol is cut into the sphere, not printed on it. That single difference is what this variant is for.

Why the preview looks the way it does. A carved letter has no colour of its own — on a pale atom it would disappear into the highlight. The preview is rendered from the mesh itself with ray-traced cavity shading, so recesses darken because they are recessed, not because we painted them. What you see is the geometry you will receive. The element colours follow the same palette as the interactive viewer on this site, so the model and the viewer never disagree about what an atom is.

Element symbols are recessed into the atom spheres. Mesh: 305,524 triangles versus 10,464.

Download engraved variant: Caffeine-3D-molecular-model-engraved-CAS-58-08-2.stl (15 MB)
SHA-256 3eca6dd62995ddf8377246dabe503be2e5bd4dedd496736a552f04a8749bd3ae
Validation: mesh validity check PASS before publication (2026-10-14); external cross-check NOT PERFORMED for this model
Recommended print scale: FDM (0.4 mm nozzle, 0.2 mm layer) at least 7.2 mm per Å (model about 49 mm across); resin printer (50 µm) at least 1.7 mm per Å (about 12 mm). Below this scale the engraved symbols become too fine to print. The printer limits are typical values assumed by MolGod, not a test of your printer.

Ready to print · ANT HOUSE v7

3D molecular model of caffeine (CAS 58-08-2), ready-to-print variant on a display base, rendered from the MolGod STL fileDownload image

The engraved model on a display base, in one file. The molecule is the engraved variant above, unchanged: only scaled, rotated and positioned as a whole.

Download ready-to-print variant: molgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_NO-SUPPORTS_add-supports-in-slicer.stl (21 MB, 450,102 triangles, millimetres) · STL · base Ø 100 mm · single integrated solid

3D printing settings · ANT HOUSE v7 — digital geometry validated; slicer-tested with the profile below (PrusaSlicer 2.8.1 · ANT HOUSE profile v4 (in the 3MF)) for this exact file; physical print not yet tested.
Filemolgod_caffeine_58-08-2_R3-ready-to-print_g2026-10-28_NO-SUPPORTS_add-supports-in-slicer.stl · ANT HOUSE v7
SHA-256 61bbb8ec736087dbfad3fb423807465294afff81c257254bf4b07e0728b97f0b
Sliced on 2026-10-28 (UTC) for this SHA-256
Readiness levelLevel 3 of 5 — Slicer Verified (1 Generated · 2 Geometry Validated · 3 Slicer Verified · 4 Physically Printed · 5 Print Qualified). Designed for FDM printing. Geometry validated and slicing checked using the specified profile. No physical print has been made yet.
MethodFDM, PLA 1.75 mm
Nozzle0.4 mm (minimum detail sizes are designed for this nozzle; do not use a larger one)
Layer height0.2 mm
Infill15%, 3 perimeters
SupportsYes. 11 pencil supports (Ø 3.5 / 5 mm hexagonal, graphite neck Ø 1.8 mm with a 45° cup under the atom, 10.0–41.3 mm long) are part of the model — do not remove them. Also enable your slicer’s automatic supports: they are temporary (about 25.2 % of the printed volume in our run) — remove them carefully near the smallest spheres (e.g. hydrogen) and thin bonds. In your own slicer: organic (tree) supports with “on build plate only” switched OFF — every tree starts on the base (Cura: Support Placement = Everywhere). After choosing your printer, press A (Arrange) so the model sits in the middle of the bed.
Temperature3MF profile: 215 °C nozzle on the first layer, then 210 °C; bed 60 °C (starting point — follow your filament manufacturer’s range); part fan on from layer 4. Ready G-code use the printer makers’ own temperatures and fan settings (listed in gcode/README_GCODE.txt in the package). Ready G-code (Prusa MK4, Prusa MINI, Creality Ender-3 S1): 210 °C nozzle on the first layer, then 205 °C; bed 60 °C — values from the header of each file.
OrientationPrint as supplied: base flat on the bed (QR code side down); do not rotate
ScaleImport at 100 % — the file is in millimetres; do not rescale (molecule scale 1 Å = 10.60 mm)
Overall size100.0 × 100.0 × 84.1 mm (X × Y × Z); base Ø 100 × 20 mm
Validated2026-10-28 (UTC): geometry checks on this file
Minimum bed125 × 125 mm; height 90 mm
Estimated print timeabout 9 h 52 min (3MF profile in PrusaSlicer; ready G-code times above)
Filament (PLA)about 85–87 g (slicer estimate)

Preview of the 3D-print model — rotate it with your mouse or finger; switch: with supports / without supports

Loading the 3D model…

Drag to rotate; scroll or pinch to zoom.

How this model prints

caffeine (CAS 58-08-2) as printed: orange slicer supports, yellow pencil supports
Straight off the printer: remove the orange slicer supports, keep the yellow pencils
caffeine (CAS 58-08-2) finished model after removing the slicer supports
Finished model: white molecule on yellow pencils, raised MolGod logo

Renders (PNG):

caffeine (CAS 58-08-2) ready-to-print 3D model, Front view, rendered from the MolGod STL file
Front view
caffeine (CAS 58-08-2) ready-to-print 3D model, Side view, rendered from the MolGod STL file
Side view
caffeine (CAS 58-08-2) ready-to-print 3D model, 3/4 view, rendered from the MolGod STL file
3/4 view
caffeine (CAS 58-08-2) ready-to-print 3D model, Top view, rendered from the MolGod STL file
Top view
caffeine (CAS 58-08-2) ready-to-print 3D model, Underside, rendered from the MolGod STL file
Underside

For print shops:
Technical data sheet (PDF: drawing, dimensions, print specification) · 588 KB · SHA-256 4161deaafa039710…
Print package (ZIP: STL, 3MF with settings, G-code, step-by-step instructions, design notes with sources, what-to-remove picture, previews, slicer profile, gates report, QC checklist, feedback form, licence) · 55 MB · SHA-256 8ad0b62d8de8af97…


SHA-256 61bbb8ec736087dbfad3fb423807465294afff81c257254bf4b07e0728b97f0b
Validation: geometry checks on this file: 16 passed (watertight single solid; independent cross-check with trimesh and numpy-stl passed; molecule surface vs engraved source < 0.001 mm; author mark; base dimensions; engraving depth; QR decoded from geometry); sliced with PrusaSlicer 2.8.1 and the ANT HOUSE v4 profile (gates B0-B4 passed); test print not performed
Status: Digital geometry validated. Slicer-tested with the stated profile. Physical print not yet tested.
Licence: CC BY-NC-SA 4.0 International. Credit: “Caffeine (CAS 58-08-2) 3D model, ready-to-print release 2026-10-28, package r19, by MolGod.org - https://molgod.org/molecule/58-08-2/ - CC BY-NC-SA 4.0”.
Licence grant: MolGod Scientific, copyright holder of this ready-to-print STL of MolGod entity MG_751-125-824-41, variant ready-to-print (STL, millimetres, SHA-256 61bbb8ec736087dbfad3fb423807465294afff81c257254bf4b07e0728b97f0b), licenses this file and the 3MF project and G-code files made from it under CC BY-NC-SA 4.0 International. The licence grant further down this page covers the normal variant only.
Public download check: downloaded bytes match the SHA-256 above (2026-10-28T07:34:25Z)

Artefact

FormatSTL (binary). Coordinate convention: ångström (Å) — STL itself stores no unit metadata. Slicers read STL as millimetres by default, so set the scale deliberately before printing.
Print scaleRecommended print scale: FDM (0.4 mm nozzle, 0.2 mm layer) at least 3.4 mm per Å (model about 28 mm across); resin printer (50 µm) at least 0.5 mm per Å (about 5 mm). Below this scale the thinnest bond cylinders become too thin to print. The printer limits are typical values assumed by MolGod, not a test of your printer.
DownloadCaffeine-3D-molecular-model-CAS-58-08-2.stl (511 KB)
SHA-2569aa8d8a1e01adc890f457a9e603129e4da7b8b6296b3a63040914176e7c77ac6
MD5806b0455f4bf87a83a4115f9f8729ed4
Size523,284 bytes
Triangles10,464
Mesh24 atom spheres + 29 bond cylinders (one, two or three per bond, by bond order), each a closed outward-oriented solid; the solids intersect by design.
Atomic radiivan der Waals radii from the versioned MolGod table MG2, values from Bondi 1964 (doi:10.1021/j100785a001), checked against the original publication: Table I, p. 443. Used in this model: C 1.70 Å, H 1.20 Å, N 1.55 Å, O 1.52 Å.
The file header declares vdw:MG2.
Sphere scale and bond radius are presentation parameters, not chemical quantities.
ExporterMolGod STL Exporter build 48804cd20b0d
Validatormesh validity check PASS before publication (2026-10-14); independently confirmed by trimesh 5.1.0 and numpy-stl (10080 triangles, watertight, consistent winding, positive volume), checked 2026-09-26T00:14:31Z
Generated2026-10-14T18:08:35Z
The STL format stores no bond-order or colour metadata. Bond order is therefore shown geometrically — one, two or three cylinders per bond, following the PubChem Kekulé structure, in both the canonical and the engraved variant — and preserved as data in this record and in the accompanying metadata.

License

LicenseCC BY-SA 4.0 International
CreatorMolGod Scientific
Required attribution"caffeine (CAS 58-08-2) — 3D molecular model" by MolGod Scientific, licensed under CC BY-SA 4.0 International. Rendered as a triangulated mesh (van der Waals spheres and bond cylinders) from the PubChem-computed 3D conformer; atomic coordinates and connectivity unchanged. Source: https://molgod.org/licenses/stl/58-08-2/
Wikimedia Commons tag{{Cc-by-sa-4.0}}
Source representationPubChem computed 3D conformer (record_type=3d) — generated by PubChem itself, not supplied by a depositor.
Source rights basisNCBI Molecular Data Usage Policy. NCBI does not itself restrict use or redistribution of molecular data, but does not transfer rights that individual depositors may hold.
Rights assessmentcompatible — MolGod's own determination that this computed conformer may serve as the geometric basis of a derived mesh. This is not a licence grant by the source. The measured basis is that the conformer is computed by PubChem rather than deposited by a third party. A formal legal assessment of downstream rights has not been carried out; that risk is accepted explicitly and recorded in the MolGod decision register (2026-09-25).
Assessment scopeThis assessment covers only the computed 3D conformer used as geometric input. It does not extend to depositor data obtained from PubChem — names, spectra, physicochemical values or anything else.
Source URLPubChem CID 2519
Source license termsNCBI Policies and Disclaimers
Source licensing guidancePubChem data downloads & licensing — PubChem states that an individual data source may provide its own licence terms and that these should be checked per source. This model uses a PubChem-computed conformer, not depositor-supplied data.
Attribution URLhttps://molgod.org/molecule/58-08-2/
License & provenance URLhttps://molgod.org/licenses/stl/58-08-2/
ScopeThis license applies to the MolGod-created STL mesh, not automatically to third-party source material.
Licence terms & attributionMolGod licence and attribution rules →

Licence grant. MolGod Scientific, the creator and copyright holder of the STL mesh of MolGod entity MG_751-125-824-41, variant normal (SHA-256 9aa8d8a1e01adc890f457a9e603129e4da7b8b6296b3a63040914176e7c77ac6), hereby releases it under the CC BY-SA 4.0 International licence. The release covers the MolGod-created mesh only, not third-party source material (see Scope above).

The license above is the legal instrument and is granted by its official Creative Commons deed. This page is the MolGod provenance record for the artefact; it documents the source and the pipeline, and does not impose any condition beyond those of the license itself.