sim/src/tests/heteroatom_organics/C3H6BH.pdb


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COMPND    C3H6BH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  B   LIG     1       0.324   0.897  -0.040  1.00  0.00           B  
HETATM    2  C   LIG     1       0.067  -0.217  -1.138  1.00  0.00           C  
HETATM    3  C   LIG     1       0.171  -0.155   1.133  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.084  -1.244   0.035  1.00  0.00           C  
HETATM    5  H   LIG     1       0.545   2.072  -0.083  1.00  0.00           H  
HETATM    6  H   LIG     1       0.903  -0.410  -1.823  1.00  0.00           H  
HETATM    7  H   LIG     1      -0.823  -0.083  -1.767  1.00  0.00           H  
HETATM    8  H   LIG     1       1.060  -0.315   1.757  1.00  0.00           H  
HETATM    9  H   LIG     1      -0.664   0.019   1.825  1.00  0.00           H  
HETATM   10  H   LIG     1      -1.071  -1.713   0.094  1.00  0.00           H  
HETATM   11  H   LIG     1       0.663  -2.045   0.023  1.00  0.00           H  
CONECT    1    2    5    3                                            
CONECT    2    6    7    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