sim/src/tests/heteroatom_organics/C3H6AlH.pdb


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COMPND    C3H6AlH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1 AL   LIG     1       0.702   1.004  -0.091  1.00  0.00          AL  
HETATM    2  C   LIG     1       0.166  -0.486  -1.271  1.00  0.00           C  
HETATM    3  C   LIG     1       0.288  -0.372   1.261  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.138  -1.285   0.051  1.00  0.00           C  
HETATM    5  H   LIG     1       1.213   2.515  -0.185  1.00  0.00           H  
HETATM    6  H   LIG     1       0.954  -0.951  -1.875  1.00  0.00           H  
HETATM    7  H   LIG     1      -0.706  -0.375  -1.924  1.00  0.00           H  
HETATM    8  H   LIG     1       1.141  -0.779   1.818  1.00  0.00           H  
HETATM    9  H   LIG     1      -0.511  -0.207   1.990  1.00  0.00           H  
HETATM   10  H   LIG     1      -1.205  -1.526   0.115  1.00  0.00           H  
HETATM   11  H   LIG     1       0.402  -2.240   0.069  1.00  0.00           H  
CONECT    1    2    5    3                                            
CONECT    2    7    6    1    4                                       
CONECT    3    1    4    8    9                                       
CONECT    4    2   11   10    3                                       
CONECT    5    1                                                      
CONECT    6    2                                                      
CONECT    7    2                                                      
CONECT    8    3                                                      
CONECT    9    3                                                      
CONECT   10    4                                                      
CONECT   11    4                                                      
MASTER        0    0    0    0    0    0    0    0   11    0   11    0
END