sim/src/tests/heteroatom_organics/C5H10S.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
25
26
27
28
29
30
31
32
33
34
35
36

COMPND    C5H10S.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  S   LIG     1      -0.249   2.132   0.225  1.00  0.00           S  
HETATM    2  C   LIG     1       0.439   0.859   1.357  1.00  0.00           C  
HETATM    3  C   LIG     1       0.110   1.282  -1.366  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.421  -0.154  -1.418  1.00  0.00           C  
HETATM    5  C   LIG     1      -0.133  -0.538   1.101  1.00  0.00           C  
HETATM    6  C   LIG     1       0.166  -1.052  -0.315  1.00  0.00           C  
HETATM    7  H   LIG     1       0.205   1.204   2.369  1.00  0.00           H  
HETATM    8  H   LIG     1       1.532   0.853   1.258  1.00  0.00           H  
HETATM    9  H   LIG     1      -0.356   1.903  -2.136  1.00  0.00           H  
HETATM   10  H   LIG     1       1.194   1.300  -1.538  1.00  0.00           H  
HETATM   11  H   LIG     1      -0.183  -0.581  -2.400  1.00  0.00           H  
HETATM   12  H   LIG     1      -1.515  -0.137  -1.331  1.00  0.00           H  
HETATM   13  H   LIG     1       0.289  -1.230   1.844  1.00  0.00           H  
HETATM   14  H   LIG     1      -1.218  -0.519   1.261  1.00  0.00           H  
HETATM   15  H   LIG     1      -0.224  -2.070  -0.426  1.00  0.00           H  
HETATM   16  H   LIG     1       1.256  -1.121  -0.450  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1    5    8    7                                       
CONECT    3    9   10    4    1                                       
CONECT    4   11    3   12    6                                       
CONECT    5    6   14    2   13                                       
CONECT    6    4   16   15    5                                       
CONECT    7    2                                                      
CONECT    8    2                                                      
CONECT    9    3                                                      
CONECT   10    3                                                      
CONECT   11    4                                                      
CONECT   12    4                                                      
CONECT   13    5                                                      
CONECT   14    5                                                      
CONECT   15    6                                                      
CONECT   16    6                                                      
MASTER        0    0    0    0    0    0    0    0   16    0   16    0
END