sim/src/tests/heteroatom_organics/N_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    N_ADAM_C3v.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
ATOM      1  C   UNK     0      -0.695   1.203   0.475  1.00  0.00           C  
ATOM      2  C   UNK     0      -0.695  -1.203   0.475  1.00  0.00           C  
ATOM      3  C   UNK     0       1.390   0.000   0.475  1.00  0.00           C  
ATOM      4  N   UNK     0       0.000   0.000   0.964  1.00  0.00           N  
ATOM      5  C   UNK     0      -0.726   1.257  -1.072  1.00  0.00           C  
ATOM      6  C   UNK     0      -0.726  -1.257  -1.072  1.00  0.00           C  
ATOM      7  C   UNK     0       1.451   0.000  -1.072  1.00  0.00           C  
ATOM      8  C   UNK     0       0.728  -1.261  -1.591  1.00  0.00           C  
ATOM      9  C   UNK     0       0.728   1.261  -1.591  1.00  0.00           C  
ATOM     10  C   UNK     0      -1.456   0.000  -1.591  1.00  0.00           C  
ATOM     11  H   UNK     0      -0.184   2.088   0.877  1.00  0.00           H  
ATOM     12  H   UNK     0      -1.716  -1.203   0.877  1.00  0.00           H  
ATOM     13  H   UNK     0       1.900   0.885   0.877  1.00  0.00           H  
ATOM     14  H   UNK     0      -1.716   1.203   0.877  1.00  0.00           H  
ATOM     15  H   UNK     0      -0.184  -2.088   0.877  1.00  0.00           H  
ATOM     16  H   UNK     0       1.900  -0.885   0.877  1.00  0.00           H  
ATOM     17  H   UNK     0      -1.250   2.164  -1.401  1.00  0.00           H  
ATOM     18  H   UNK     0      -1.250  -2.164  -1.401  1.00  0.00           H  
ATOM     19  H   UNK     0       2.499   0.000  -1.401  1.00  0.00           H  
ATOM     20  H   UNK     0       0.745  -1.291  -2.690  1.00  0.00           H  
ATOM     21  H   UNK     0       0.745   1.291  -2.690  1.00  0.00           H  
ATOM     22  H   UNK     0      -1.490   0.000  -2.690  1.00  0.00           H  
ATOM     23  H   UNK     0       1.249  -2.164  -1.244  1.00  0.00           H  
ATOM     24  H   UNK     0       1.249   2.164  -1.244  1.00  0.00           H  
ATOM     25  H   UNK     0      -2.499   0.000  -1.244  1.00  0.00           H  
CONECT    1    5   14   11    4                                       
CONECT    2    6   15   12    4                                       
CONECT    3    7   16   13    4                                       
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