qwen3.8-max-0902 · round 6 of 6 · seed 1$0.63MP4caffeine.pdb
caffeine.pdb · 65 lines
HEADER    CAFFEINE                                     01-JAN-25   CFF         
TITLE     1,3,7-TRIMETHYL-1H-PURINE-2,6(3H,7H)-DIONE (CAFFEINE), C8H10N4O2
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: CAFFEINE;
COMPND   3 CHAIN: 500;
SOURCE    MOL_ID: 1;
KEYWDS    PURINE ALKALOID, XANTHINE, METHYLXANTHINE
EXPDTA    THEORETICAL MODEL
AUTHOR    GENERATED
REVDAT   1 01-JAN-25         0
HET    CFF              24
HETNAM     CFF CAFFEINE
FORMUL   1  CFF    C8 H10 N4 O2
HETATM    1  N1  CFF   500       0.436   1.682   0.000  1.00  0.00           N
HETATM    2  C2  CFF   500      -0.934   1.682   0.000  1.00  0.00           C
HETATM    3  O2  CFF   500      -1.549   2.747   0.000  1.00  0.00           O
HETATM    4  N3  CFF   500      -1.619   0.495   0.000  1.00  0.00           N
HETATM    5  C4  CFF   500      -0.934  -0.691   0.000  1.00  0.00           C
HETATM    6  C5  CFF   500       0.436  -0.691   0.000  1.00  0.00           C
HETATM    7  C6  CFF   500       1.121   0.495   0.000  1.00  0.00           C
HETATM    8  O6  CFF   500       2.351   0.495   0.000  1.00  0.00           O
HETATM    9  N7  CFF   500       0.862  -2.004   0.000  1.00  0.00           N
HETATM   10  C8  CFF   500      -0.279  -2.743   0.000  1.00  0.00           C
HETATM   11  N9  CFF   500      -1.361  -2.004   0.000  1.00  0.00           N
HETATM   12  H8  CFF   500      -0.293  -3.823   0.000  1.00  0.00           H
HETATM   13  C10 CFF   500       1.161   2.938   0.000  1.00  0.00           C
HETATM   14 H101 CFF   500       1.038   3.428   0.966  1.00  0.00           H
HETATM   15 H102 CFF   500       0.771   3.583  -0.787  1.00  0.00           H
HETATM   16 H103 CFF   500       2.219   2.747  -0.178  1.00  0.00           H
HETATM   17  C11 CFF   500      -3.069   0.495   0.000  1.00  0.00           C
HETATM   18 H111 CFF   500      -3.433   0.144   0.966  1.00  0.00           H
HETATM   19 H112 CFF   500      -3.433  -0.165  -0.787  1.00  0.00           H
HETATM   20 H113 CFF   500      -3.433   1.507  -0.178  1.00  0.00           H
HETATM   21  C12 CFF   500       2.229  -2.488   0.000  1.00  0.00           C
HETATM   22 H121 CFF   500       2.454  -2.941  -0.966  1.00  0.00           H
HETATM   23 H122 CFF   500       2.351  -3.232   0.787  1.00  0.00           H
HETATM   24 H123 CFF   500       2.910  -1.656   0.178  1.00  0.00           H
TER   25      CFF   500
CONECT    1    2    7   13
CONECT    2    1    3    3    4
CONECT    3    2    2
CONECT    4    2    5   17
CONECT    5    4    6    6   11
CONECT    6    5    5    7    9
CONECT    7    1    6    8    8
CONECT    8    7    7
CONECT    9    6   10   21
CONECT   10    9   11   11   12
CONECT   11    5   10   10
CONECT   12   10
CONECT   13    1   14   15   16
CONECT   14   13
CONECT   15   13
CONECT   16   13
CONECT   17    4   18   19   20
CONECT   18   17
CONECT   19   17
CONECT   20   17
CONECT   21    9   22   23   24
CONECT   22   21
CONECT   23   21
CONECT   24   21
MASTER        0   0   1   0   0   0   0   0  24   1  24   0
END
round 1 of 6
A caffeine molecule in 3D, by Qwen3.8 Max, the render after round 1
123456What the model saw after each round. The picture above is the round that was scored, round 6.
gallery/A caffeine molecule in 3D/Qwen3.8 Max, run 1

Textbook caffeine, flat to within a thousandth of an ångström.

modelqwen/qwen3.8-max-0902taskpdb-caffeine@v1date2026-09-14rounds6 of 8 allowedcost$0.6292thinkingmediumtokens1,091,788 in, 30,828 out, of which 18,709 reasoningtime11 min 59 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
read the post
its other runs
A caffeine molecule in 3D, by Qwen3.8 Max, run 1run 1 · 2r · $0.4734Caffeine again, bond for bond, in two rounds.A caffeine molecule in 3D, by Qwen3.8 Max, run 2run 2 · 1r · $0.5944Right on the first render, then still checking it when the clock ran out.A caffeine molecule in 3D, by Qwen3.8 Max, run 3run 3 · 1r · $0.3614Right on the first render, and it stopped there.
same prompt, other modelsall 9 runs on A caffeine molecule in 3D →
the prompt it was given
Write a PDB file with 3D coordinates for a caffeine molecule, hydrogens included.
Frozen at v1. This model got this and nothing else.
ground truth

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.