24
Coordinates from ORCA-job caffeine_opt_smd_wat E -680.282052379311
  N           1.53699110095324      0.64584977833049     -0.05723574031793
  C           1.67769596462829     -0.73932373104294     -0.14059494599708
  N           0.54135036172084     -1.51051418982568     -0.08006230044485
  C           0.32135850532671      1.34654569735081      0.07252509723082
  C          -0.79561425925137      0.47170027933821      0.12638382654389
  C          -0.68056286776816     -0.90100418828765      0.05201604529739
  N          -2.15546319652946      0.71504160424976      0.24771615052523
  C          -2.74582150444920     -0.49095028861715      0.23949830085927
  N          -1.88963102467028     -1.50549949716750      0.12263324933223
  C           0.68173158426893     -2.96482100319359     -0.16826166201636
  O           2.78991436727874     -1.25284583954161     -0.26427159831530
  O           0.28903589436637      2.57922110841426      0.12764890212027
  C          -2.82940128728146      2.00319824057555      0.36004469681553
  C           2.78666783284464      1.41135806059274     -0.11801617073740
  H          -3.81544759113330     -0.59934259925384      0.32145181723123
  H           1.14538842391260     -3.24018239608220     -1.11426371304933
  H          -0.30668029873271     -3.40681976023017     -0.10786469497089
  H           1.29475174520632     -3.33346132000861      0.65275676361072
  H          -2.63112798899683      2.61057937120180     -0.52114087746758
  H          -2.48824616593754      2.53156160685101      1.24833756708923
  H          -3.89825622909355      1.81879282531773      0.43799022166019
  H           3.28292937762902      1.24740962651431     -1.07338932296395
  H           3.45142839993357      1.10419099069727      0.68733210160529
  H           2.54560885577460      2.46201562381698     -0.00993371364064