24
Coordinates from ORCA-job caffeine_opt E -680.262346569499
  N           1.53359940835568      0.65021920425076     -0.05744498119413
  C           1.68874662966422     -0.74252668168690     -0.13932589002545
  N           0.53834549368755     -1.51515038523015     -0.08475611955441
  C           0.31665124796535      1.35717850830292      0.07679755119560
  C          -0.79947117998270      0.46510392012396      0.12269408644342
  C          -0.68316864457754     -0.90553263871856      0.04517476539934
  N          -2.15764352155861      0.70753281726172      0.24577277587430
  C          -2.74853581362124     -0.50673622118234      0.23370118115987
  N          -1.89266416924767     -1.51231130526996      0.11402438785016
  C           0.67442912431538     -2.96676105056321     -0.16859996770955
  O           2.78849593329960     -1.25022737122286     -0.25358542137300
  O           0.27083393898226      2.57665694905534      0.14173898219065
  C          -2.81010075367373      2.00264938532938      0.36168679799751
  C           2.77665958664754      1.42229663315605     -0.11818856057736
  H          -3.81855196093911     -0.61864433850851      0.31560561700056
  H           1.15282984119429     -3.24495414112761     -1.10696582424645
  H          -0.32083929091820     -3.39756048145843     -0.11303778175022
  H           1.28916657378731     -3.33442582517884      0.65229101075873
  H          -2.60013966533486      2.61226722465867     -0.51567098812776
  H          -2.44808226341939      2.53102892662326      1.24201493999165
  H          -3.88297233779642      1.83930480210749      0.44671198338049
  H           3.29168843171203      1.22899384452783     -1.05825286736073
  H           3.43646614494570      1.13273635698642      0.69843680960681
  H           2.51285724651257      2.47156186776358     -0.03952248693002