sim/src/tests/heteroatom_organics/CH3BH2.pdb


1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18

COMPND    CH3BH2.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  B   LIG     1      -0.597   0.097   0.490  1.00  0.00           B  
HETATM    2  C   LIG     1       0.536  -0.153  -0.555  1.00  0.00           C  
HETATM    3  H   LIG     1      -0.527   1.044   1.220  1.00  0.00           H  
HETATM    4  H   LIG     1      -1.546  -0.624   0.598  1.00  0.00           H  
HETATM    5  H   LIG     1       0.415  -1.032  -1.193  1.00  0.00           H  
HETATM    6  H   LIG     1       1.503  -0.227  -0.034  1.00  0.00           H  
HETATM    7  H   LIG     1       0.644   0.735  -1.197  1.00  0.00           H  
CONECT    1    2    4    3                                            
CONECT    2    7    5    6    1                                       
CONECT    3    1                                                      
CONECT    4    1                                                      
CONECT    5    2                                                      
CONECT    6    2                                                      
CONECT    7    2                                                      
MASTER        0    0    0    0    0    0    0    0    7    0    7    0
END