sim/src/tests/heteroatom_organics/ADAM_BH2.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
55
56
57
58
59
60
61

COMPND    ADAM_BH2.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
ATOM      1  C   UNK     0       0.708  -0.087   0.000  1.00  0.00           C  
ATOM      2  C   UNK     0       0.071  -0.724  -1.262  1.00  0.00           C  
ATOM      3  C   UNK     0       0.071  -0.724   1.262  1.00  0.00           C  
ATOM      4  C   UNK     0       0.349   1.452   0.000  1.00  0.00           C  
ATOM      5  B   UNK     0       2.269  -0.042   0.000  1.00  0.00           B  
ATOM      6  C   UNK     0      -1.187   1.628   0.000  1.00  0.00           C  
ATOM      7  C   UNK     0      -1.459  -0.538  -1.261  1.00  0.00           C  
ATOM      8  C   UNK     0      -1.459  -0.538   1.261  1.00  0.00           C  
ATOM      9  C   UNK     0      -2.060  -1.194   0.000  1.00  0.00           C  
ATOM     10  C   UNK     0      -1.787   0.971  -1.259  1.00  0.00           C  
ATOM     11  C   UNK     0      -1.787   0.971   1.259  1.00  0.00           C  
ATOM     12  H   UNK     0       0.502  -0.278  -2.169  1.00  0.00           H  
ATOM     13  H   UNK     0       0.502  -0.278   2.169  1.00  0.00           H  
ATOM     14  H   UNK     0       0.317  -1.795  -1.298  1.00  0.00           H  
ATOM     15  H   UNK     0       0.317  -1.795   1.298  1.00  0.00           H  
ATOM     16  H   UNK     0       0.774   1.944  -0.885  1.00  0.00           H  
ATOM     17  H   UNK     0       0.774   1.944   0.885  1.00  0.00           H  
ATOM     18  H   UNK     0       2.877   0.022  -1.031  1.00  0.00           H  
ATOM     19  H   UNK     0       2.877   0.022   1.031  1.00  0.00           H  
ATOM     20  H   UNK     0      -1.418   2.703   0.000  1.00  0.00           H  
ATOM     21  H   UNK     0      -1.886  -1.004  -2.159  1.00  0.00           H  
ATOM     22  H   UNK     0      -1.886  -1.004   2.159  1.00  0.00           H  
ATOM     23  H   UNK     0      -3.152  -1.083   0.000  1.00  0.00           H  
ATOM     24  H   UNK     0      -1.847  -2.272   0.000  1.00  0.00           H  
ATOM     25  H   UNK     0      -2.874   1.122  -1.281  1.00  0.00           H  
ATOM     26  H   UNK     0      -2.874   1.122   1.281  1.00  0.00           H  
ATOM     27  H   UNK     0      -1.384   1.444  -2.165  1.00  0.00           H  
ATOM     28  H   UNK     0      -1.384   1.444   2.165  1.00  0.00           H  
CONECT    1    2    5    4    3                                       
CONECT    2   12   14    7    1                                       
CONECT    3    1    8   15   13                                       
CONECT    4   16    6    1   17                                       
CONECT    5   18    1   19                                            
CONECT    6   10   20    4   11                                       
CONECT    7   21    2   10    9                                       
CONECT    8    9   11    3   22                                       
CONECT    9    7   24   23    8                                       
CONECT   10   27   25    7    6                                       
CONECT   11    6    8   26   28                                       
CONECT   12    2                                                      
CONECT   13    3                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    4                                                      
CONECT   17    4                                                      
CONECT   18    5                                                      
CONECT   19    5                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    9                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   11                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
MASTER        0    0    0    0    0    0    0    0   28    0   28    0
END