sim/src/tests/heteroatom_organics/B_ADAM_C3v.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
53
54

COMPND    B_ADAM_C3v.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
ATOM      1  C   UNK     0      -0.771   1.336   0.518  1.00  0.00           C  
ATOM      2  C   UNK     0      -0.771  -1.336   0.518  1.00  0.00           C  
ATOM      3  C   UNK     0       1.543   0.000   0.518  1.00  0.00           C  
ATOM      4  B   UNK     0       0.000   0.000   0.817  1.00  0.00           B  
ATOM      5  C   UNK     0      -0.736   1.274  -1.062  1.00  0.00           C  
ATOM      6  C   UNK     0      -0.736  -1.274  -1.062  1.00  0.00           C  
ATOM      7  C   UNK     0       1.471   0.000  -1.062  1.00  0.00           C  
ATOM      8  C   UNK     0       0.729  -1.262  -1.554  1.00  0.00           C  
ATOM      9  C   UNK     0       0.729   1.262  -1.554  1.00  0.00           C  
ATOM     10  C   UNK     0      -1.457   0.000  -1.554  1.00  0.00           C  
ATOM     11  H   UNK     0      -0.275   2.256   0.848  1.00  0.00           H  
ATOM     12  H   UNK     0      -1.817  -1.366   0.848  1.00  0.00           H  
ATOM     13  H   UNK     0       2.091   0.890   0.848  1.00  0.00           H  
ATOM     14  H   UNK     0      -1.817   1.366   0.848  1.00  0.00           H  
ATOM     15  H   UNK     0      -0.275  -2.256   0.848  1.00  0.00           H  
ATOM     16  H   UNK     0       2.091  -0.890   0.848  1.00  0.00           H  
ATOM     17  H   UNK     0      -1.247   2.160  -1.462  1.00  0.00           H  
ATOM     18  H   UNK     0      -1.247  -2.160  -1.462  1.00  0.00           H  
ATOM     19  H   UNK     0       2.494   0.000  -1.462  1.00  0.00           H  
ATOM     20  H   UNK     0       0.749  -1.297  -2.653  1.00  0.00           H  
ATOM     21  H   UNK     0       0.749   1.297  -2.653  1.00  0.00           H  
ATOM     22  H   UNK     0      -1.497   0.000  -2.653  1.00  0.00           H  
ATOM     23  H   UNK     0       1.249  -2.163  -1.202  1.00  0.00           H  
ATOM     24  H   UNK     0       1.249   2.163  -1.202  1.00  0.00           H  
ATOM     25  H   UNK     0      -2.497   0.000  -1.202  1.00  0.00           H  
CONECT    1    5    4   14   11                                       
CONECT    2    6    4   15   12                                       
CONECT    3    7    4   16   13                                       
CONECT    4    3    2    1                                            
CONECT    5    9   10   17    1                                       
CONECT    6    8   10   18    2                                       
CONECT    7    8    9   19    3                                       
CONECT    8   20   23    6    7                                       
CONECT    9   21   24    5    7                                       
CONECT   10   22   25    5    6                                       
CONECT   11    1                                                      
CONECT   12    2                                                      
CONECT   13    3                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    5                                                      
CONECT   18    6                                                      
CONECT   19    7                                                      
CONECT   20    8                                                      
CONECT   21    9                                                      
CONECT   22   10                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
MASTER        0    0    0    0    0    0    0    0   25    0   25    0
END