24
Coordinates from ORCA-job caffeine_opt_cpcm_wat E -680.281556102020
  N           1.53842332917773      0.64685353982709     -0.05954776356149
  C           1.68486366250006     -0.74094188994633     -0.14016471428661
  N           0.54287779268350     -1.51111787708819     -0.08637021875205
  C           0.32252612544173      1.35235620311440      0.07463484490061
  C          -0.79654779794173      0.47204580773559      0.12195827985052
  C          -0.67846700049694     -0.90043860324007      0.04439170637182
  N          -2.15590211302375      0.71212302917239      0.24607282460744
  C          -2.74648358286120     -0.49587952028819      0.23488835819814
  N          -1.88720579662988     -1.50629344733385      0.11399917391908
  C           0.67621954491184     -2.96573219450049     -0.16782604494819
  O           2.79277459640783     -1.25235043765407     -0.25511942263327
  O           0.29024675003661      2.57891597909449      0.13818821648677
  C          -2.82641707006322      2.00143354545717      0.36553656018371
  C           2.78506747696757      1.41600585092507     -0.12152923634545
  H          -3.81691068432762     -0.60431727327184      0.31803500353777
  H           1.16038383546446     -3.24490812092823     -1.10246055331045
  H          -0.31867715802199     -3.39683231508090     -0.12664410522637
  H           1.27180475180957     -3.33528831038699      0.66602643992589
  H          -2.63044339756908      2.60824910500001     -0.51667920320437
  H          -2.47168281835325      2.52656992607976      1.25042572470407
  H          -3.89489790668606      1.81894860248284      0.45286540995943
  H           3.29461838462067      1.22777738090751     -1.06546709968718
  H           3.44210371356351      1.12910453903496      0.69802454557591
  H           2.53032536238964      2.46641648088784     -0.04193872626572