sim/src/tests/heteroatom_organics/C5H10AlH.pdb


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COMPND    C5H10AlH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1 AL   LIG     1       1.005   1.315   0.055  1.00  0.00          AL  
HETATM    2  C   LIG     1       0.376   0.420   1.695  1.00  0.00           C  
HETATM    3  C   LIG     1       0.698   0.161  -1.512  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.674  -0.672   1.359  1.00  0.00           C  
HETATM    5  C   LIG     1      -0.329  -1.569   0.151  1.00  0.00           C  
HETATM    6  C   LIG     1      -0.415  -0.879  -1.227  1.00  0.00           C  
HETATM    7  H   LIG     1       1.728   2.737   0.011  1.00  0.00           H  
HETATM    8  H   LIG     1      -0.011   1.106   2.459  1.00  0.00           H  
HETATM    9  H   LIG     1       1.254  -0.057   2.164  1.00  0.00           H  
HETATM   10  H   LIG     1       1.645  -0.369  -1.713  1.00  0.00           H  
HETATM   11  H   LIG     1       0.485   0.713  -2.437  1.00  0.00           H  
HETATM   12  H   LIG     1      -0.843  -1.315   2.234  1.00  0.00           H  
HETATM   13  H   LIG     1      -1.641  -0.189   1.156  1.00  0.00           H  
HETATM   14  H   LIG     1       0.677  -1.995   0.286  1.00  0.00           H  
HETATM   15  H   LIG     1      -1.018  -2.425   0.151  1.00  0.00           H  
HETATM   16  H   LIG     1      -0.417  -1.653  -2.008  1.00  0.00           H  
HETATM   17  H   LIG     1      -1.394  -0.383  -1.299  1.00  0.00           H  
CONECT    1    3    7    2                                            
CONECT    2    1    4    9    8                                       
CONECT    3   11   10    6    1                                       
CONECT    4    5   13    2   12                                       
CONECT    5    6   15   14    4                                       
CONECT    6   16    3   17    5                                       
CONECT    7    1                                                      
CONECT    8    2                                                      
CONECT    9    2                                                      
CONECT   10    3                                                      
CONECT   11    3                                                      
CONECT   12    4                                                      
CONECT   13    4                                                      
CONECT   14    5                                                      
CONECT   15    5                                                      
CONECT   16    6                                                      
CONECT   17    6                                                      
MASTER        0    0    0    0    0    0    0    0   17    0   17    0
END