caffeine.pdb · 54 lines
HEADER SMALL MOLECULE 01-JAN-25 CFF
COMPND CAFFEINE (1,3,7-TRIMETHYLXANTHINE); C8H10N4O2
HETNAM CFF CAFFEINE
FORMUL 1 CFF C8 H10 N4 O2
HETATM 1 N1 CFF A 1 -1.043 -1.244 0.730 1.00 0.00 N
HETATM 2 C2 CFF A 1 -1.582 -0.031 1.108 1.00 0.00 C
HETATM 3 O2 CFF A 1 -2.581 -0.011 1.807 1.00 0.00 O
HETATM 4 N3 CFF A 1 -1.019 1.142 0.713 1.00 0.00 N
HETATM 5 C11 CFF A 1 -1.617 2.395 1.132 1.00 0.00 C
HETATM 6 C4 CFF A 1 0.112 1.162 -0.078 1.00 0.00 C
HETATM 7 C5 CFF A 1 0.704 -0.060 -0.493 1.00 0.00 C
HETATM 8 C6 CFF A 1 0.095 -1.293 -0.066 1.00 0.00 C
HETATM 9 O6 CFF A 1 0.571 -2.366 -0.400 1.00 0.00 O
HETATM 10 N7 CFF A 1 1.804 0.299 -1.263 1.00 0.00 N
HETATM 11 C12 CFF A 1 2.726 -0.630 -1.909 1.00 0.00 C
HETATM 12 C8 CFF A 1 1.878 1.606 -1.315 1.00 0.00 C
HETATM 13 N9 CFF A 1 0.889 2.164 -0.623 1.00 0.00 N
HETATM 14 C10 CFF A 1 -1.669 -2.477 1.168 1.00 0.00 C
HETATM 15 H8 CFF A 1 2.640 2.156 -1.849 1.00 0.00 H
HETATM 16 H10A CFF A 1 -1.110 -3.327 0.777 1.00 0.00 H
HETATM 17 H10B CFF A 1 -1.673 -2.515 2.258 1.00 0.00 H
HETATM 18 H10C CFF A 1 -2.694 -2.515 0.800 1.00 0.00 H
HETATM 19 H11A CFF A 1 -2.494 2.192 1.746 1.00 0.00 H
HETATM 20 H11B CFF A 1 -0.893 2.968 1.711 1.00 0.00 H
HETATM 21 H11C CFF A 1 -1.913 2.968 0.253 1.00 0.00 H
HETATM 22 H12A CFF A 1 3.491 -0.068 -2.445 1.00 0.00 H
HETATM 23 H12B CFF A 1 3.198 -1.257 -1.153 1.00 0.00 H
HETATM 24 H12C CFF A 1 2.178 -1.257 -2.611 1.00 0.00 H
CONECT 1 2 8 14
CONECT 2 1 3 4
CONECT 3 2
CONECT 4 2 5 6
CONECT 5 4 19 20 21
CONECT 6 4 7 13
CONECT 7 6 8 10
CONECT 8 1 7 9
CONECT 9 8
CONECT 10 7 11 12
CONECT 11 10 22 23 24
CONECT 12 10 13 15
CONECT 13 6 12
CONECT 14 1 16 17 18
CONECT 15 12
CONECT 16 14
CONECT 17 14
CONECT 18 14
CONECT 19 5
CONECT 20 5
CONECT 21 5
CONECT 22 11
CONECT 23 11
CONECT 24 11
ENDRight on the first render, and it stopped there.
modelqwen/qwen3.8-max-0902taskpdb-caffeine@v1date2026-09-21rounds1 of 8 allowedcost$0.3614thinkingmediumtokens420,859 in, 19,288 out, of which 13,050 reasoningtime8 min 7 s
C8H10N4O2decided by a number, from the filepass
Fused purine coredecided by a number, from the filepass
Methyls on N1, N3, N7decided by a number, from the filepass
Carbonyls at C2 and C6decided by a number, from the filepass
Flat rings, real bond lengthsdecided by a number, from the filepass
There is no post about this one, since only some results need one, so the picture, the source and the scoring are here instead.
run 1 · 6r · $0.6292Textbook caffeine, flat to within a thousandth of an ångström.
run 1 · 2r · $0.4734Caffeine again, bond for bond, in two rounds.
run 2 · 1r · $0.5944Right on the first render, then still checking it when the clock ran out.same prompt, other modelsall 9 runs on A caffeine molecule in 3D →
Write a PDB file with 3D coordinates for a caffeine molecule, hydrogens included.Frozen at v1. This model got this and nothing else.
Caffeine, C8H10N4O2: a purine core, a six-membered ring fused to a five-membered ring across two shared carbons, methyls on N1, N3 and N7, carbonyl oxygens at C2 and C6, and the whole ring system flat. How it is scored, and this run's files on GitHub.