sim/src/tests/heteroatom_organics/ADAMframe_O_Cs.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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52

COMPND    ADAMframe_O_Cs.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
ATOM      1  C   UNK     0       0.400   1.257   1.243  1.00  0.00           C  
ATOM      2  C   UNK     0       0.400   1.257  -1.243  1.00  0.00           C  
ATOM      3  C   UNK     0       1.304   0.014   1.195  1.00  0.00           C  
ATOM      4  C   UNK     0       1.304   0.014  -1.195  1.00  0.00           C  
ATOM      5  C   UNK     0      -0.513   1.246   0.000  1.00  0.00           C  
ATOM      6  C   UNK     0       0.448  -1.265   1.243  1.00  0.00           C  
ATOM      7  C   UNK     0       0.448  -1.265  -1.243  1.00  0.00           C  
ATOM      8  O   UNK     0       2.105   0.027   0.000  1.00  0.00           O  
ATOM      9  C   UNK     0      -0.466  -1.288   0.000  1.00  0.00           C  
ATOM     10  C   UNK     0      -1.375  -0.039   0.000  1.00  0.00           C  
ATOM     11  H   UNK     0       1.018   2.164   1.257  1.00  0.00           H  
ATOM     12  H   UNK     0       1.018   2.164  -1.257  1.00  0.00           H  
ATOM     13  H   UNK     0      -0.189   1.248   2.170  1.00  0.00           H  
ATOM     14  H   UNK     0      -0.189   1.248  -2.170  1.00  0.00           H  
ATOM     15  H   UNK     0       2.027   0.027   2.017  1.00  0.00           H  
ATOM     16  H   UNK     0       2.027   0.027  -2.017  1.00  0.00           H  
ATOM     17  H   UNK     0      -1.163   2.130   0.000  1.00  0.00           H  
ATOM     18  H   UNK     0       1.103  -2.144   1.255  1.00  0.00           H  
ATOM     19  H   UNK     0       1.103  -2.144  -1.255  1.00  0.00           H  
ATOM     20  H   UNK     0      -0.141  -1.281   2.170  1.00  0.00           H  
ATOM     21  H   UNK     0      -0.141  -1.281  -2.170  1.00  0.00           H  
ATOM     22  H   UNK     0      -1.079  -2.198   0.000  1.00  0.00           H  
ATOM     23  H   UNK     0      -2.027  -0.051   0.883  1.00  0.00           H  
ATOM     24  H   UNK     0      -2.027  -0.051  -0.883  1.00  0.00           H  
CONECT    1    5    3   11   13                                       
CONECT    2   14   12    4    5                                       
CONECT    3    8    6    1   15                                       
CONECT    4   16    2    7    8                                       
CONECT    5    2   10   17    1                                       
CONECT    6    9    3   18   20                                       
CONECT    7   21   19    4    9                                       
CONECT    8    4    3                                                 
CONECT    9    7   10   22    6                                       
CONECT   10   24    9    5   23                                       
CONECT   11    1                                                      
CONECT   12    2                                                      
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    4                                                      
CONECT   17    5                                                      
CONECT   18    6                                                      
CONECT   19    7                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    9                                                      
CONECT   23   10                                                      
CONECT   24   10                                                      
MASTER        0    0    0    0    0    0    0    0   24    0   24    0
END