COMPND  caffeine.pdb                                                            
HETATM    1  N                 -1.8560 -0.3024  0.8963                
HETATM    2  C                 -1.8370  0.6948  0.2360                
HETATM    3  N                 -0.6314  1.2308 -0.1293                
HETATM    4  C                  0.5366  0.6700  0.2317                
HETATM    5  C                  0.5430 -0.4449  0.9696                
HETATM    6  C                 -0.7979 -1.0310  1.3692                
HETATM    7  N                  1.8933  1.1120 -0.0576                
HETATM    8  C                  2.6300  0.2604  0.5078                
HETATM    9  N                  1.9104 -0.8746  1.2577                
HETATM   10  O                 -0.9233 -2.0384  2.0239                
HETATM   11  O                 -2.8441  1.2607 -0.1172                
HETATM   12  C                 -3.1423 -0.8616  1.2641                
HETATM   13  C                 -0.6320  2.4466 -0.9194                
HETATM   14  C                  2.1558 -2.1275  0.5291                
HETATM   15  H                  3.7272  0.3300  0.4759                
HETATM   16  H                 -2.9837 -1.7800  1.8724                
HETATM   17  H                 -3.7038 -1.1306  0.3415                
HETATM   18  H                 -3.7068 -0.1183  1.8703                
HETATM   19  H                  0.4182  2.7486 -1.1304                
HETATM   20  H                 -1.1340  3.2577 -0.3459                
HETATM   21  H                 -1.1557  2.2587 -1.8833                
HETATM   22  H                  3.1980 -2.4469  0.7540                
HETATM   23  H                  2.0719 -1.9044 -0.5581                
HETATM   24  H                  1.4493 -2.8900  0.9269                
CONECT    1    2    6   12                                   
CONECT    2    1    3   11                                   
CONECT    3    2    4   13                                   
CONECT    4    3    5    7                                   
CONECT    5    4    6    9                                   
CONECT    6    1    5   10                                   
CONECT    7    4    8                                        
CONECT    8    7    9   15                                   
CONECT    9    5    8   14                                   
CONECT   10    6                                             
CONECT   11    2                                             
CONECT   12    1   16   17   18                              
CONECT   13    3   19   20   21                              
CONECT   14    9   22   23   24                              
CONECT   15    8                                             
CONECT   16   12                                             
CONECT   17   12                                             
CONECT   18   12                                             
CONECT   19   13                                             
CONECT   20   13                                             
CONECT   21   13                                             
CONECT   22   14                                             
CONECT   23   14                                             
CONECT   24   14                                             
END   
