sim/src/tests/heteroatom_organics/CH3AlHCH3.pdb


1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

COMPND    CH3AlHCH3.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1 AL   LIG     1       0.466   0.700  -0.224  1.00  0.00          AL  
HETATM    2  C   LIG     1       1.197  -1.113   0.012  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.457   1.113  -0.266  1.00  0.00           C  
HETATM    4  H   LIG     1       1.490   1.920  -0.356  1.00  0.00           H  
HETATM    5  H   LIG     1       0.432  -1.895  -0.029  1.00  0.00           H  
HETATM    6  H   LIG     1       1.716  -1.210   0.975  1.00  0.00           H  
HETATM    7  H   LIG     1       1.947  -1.338  -0.758  1.00  0.00           H  
HETATM    8  H   LIG     1      -2.108   0.241  -0.397  1.00  0.00           H  
HETATM    9  H   LIG     1      -1.697   1.837  -1.054  1.00  0.00           H  
HETATM   10  H   LIG     1      -1.750   1.590   0.680  1.00  0.00           H  
CONECT    1    4    3    2                                            
CONECT    2    7    1    5    6                                       
CONECT    3    9    8    1   10                                       
CONECT    4    1                                                      
CONECT    5    2                                                      
CONECT    6    2                                                      
CONECT    7    2                                                      
CONECT    8    3                                                      
CONECT    9    3                                                      
CONECT   10    3                                                      
MASTER        0    0    0    0    0    0    0    0   10    0   10    0
END