caffeine.pdb · 38 lines
HETATM 1 C1 UNL 1 3.278 0.594 0.074 1.00 0.00 C
HETATM 2 N1 UNL 1 2.141 -0.286 -0.003 1.00 0.00 N
HETATM 3 C2 UNL 1 2.180 -1.652 -0.106 1.00 0.00 C
HETATM 4 N2 UNL 1 0.969 -2.171 -0.156 1.00 0.00 N
HETATM 5 C3 UNL 1 0.136 -1.095 -0.082 1.00 0.00 C
HETATM 6 C4 UNL 1 0.824 0.076 0.013 1.00 0.00 C
HETATM 7 C5 UNL 1 0.193 1.346 0.104 1.00 0.00 C
HETATM 8 O1 UNL 1 0.822 2.396 0.189 1.00 0.00 O
HETATM 9 N3 UNL 1 -1.203 1.259 0.085 1.00 0.00 N
HETATM 10 C6 UNL 1 -1.951 0.066 -0.012 1.00 0.00 C
HETATM 11 O2 UNL 1 -3.185 0.092 -0.021 1.00 0.00 O
HETATM 12 N4 UNL 1 -1.237 -1.129 -0.097 1.00 0.00 N
HETATM 13 C7 UNL 1 -1.932 -2.400 -0.199 1.00 0.00 C
HETATM 14 C8 UNL 1 -1.965 2.488 0.172 1.00 0.00 C
HETATM 15 H1 UNL 1 4.198 0.005 0.037 1.00 0.00 H
HETATM 16 H2 UNL 1 3.246 1.280 -0.777 1.00 0.00 H
HETATM 17 H3 UNL 1 3.231 1.143 1.017 1.00 0.00 H
HETATM 18 H4 UNL 1 3.105 -2.213 -0.141 1.00 0.00 H
HETATM 19 H5 UNL 1 -1.638 -2.893 -1.131 1.00 0.00 H
HETATM 20 H6 UNL 1 -1.654 -3.029 0.652 1.00 0.00 H
HETATM 21 H7 UNL 1 -3.017 -2.272 -0.199 1.00 0.00 H
HETATM 22 H8 UNL 1 -2.613 2.443 1.053 1.00 0.00 H
HETATM 23 H9 UNL 1 -2.598 2.578 -0.718 1.00 0.00 H
HETATM 24 H10 UNL 1 -1.329 3.374 0.245 1.00 0.00 H
CONECT 1 2 15 16 17
CONECT 2 3 6
CONECT 3 4 4 18
CONECT 4 5
CONECT 5 6 6 12
CONECT 6 7
CONECT 7 8 8 9
CONECT 9 10 14
CONECT 10 11 11 12
CONECT 12 13
CONECT 13 19 20 21
CONECT 14 22 23 24
ENDRight on the first render.
modeldeepseek/deepseek-v4.1-flashtaskpdb-caffeine@v1date2026-09-22rounds1 of 8 allowedcost$0.0428thinkingmediumtokens522,927 in, 20,822 out, of which 17,563 reasoningtime3 min 37 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 · 3r · $0.0418The same five checks Qwen3.8 Max passed, right on the first render, for a fifteenth of the price.
run 1 · 4r · $0.0698Right in four rounds, most of them spent renaming atoms to the standard ligand names.
run 3 · 4r · $0.0633Right on the first render and unchanged through four, until the clock ended it.
run 3 · 2r · $0.0317Right in two rounds, for three cents.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.