Molecule data file created

 3 atoms
 2 bonds
 1 angles
 0 dihedrals
 0 impropers
 
Coords

      1    9.79725   5.43575   0.69041   
      2    9.90338   5.39267   1.63987
      3    9.78963   4.44645   0.32557
      
Types

 1  11
 2  12
 3  12

Charges

 1  -0.820
 2   0.410
 3   0.410

Masses

 1  15.999
 2  1.0079
 3  1.0079

Bonds

 1 2 1 2
 2 2 1 3

Angles

 1 1 2 1 3
 
Special Bond Counts

 1 2 0 0
 2 1 1 0
 3 1 1 0
 
Special Bonds

 1 2 3
 2 1 3
 3 1 2

Shake Flags

 1 1
 2 1
 3 1 

Shake Atoms

 1 1 2 3 
 2 1 2 3 
 3 1 2 3 
 
Shake Bond Types

 1 2 2 1
 2 2 2 1 
 3 2 2 1