Molecule file for water (H2O) SPC water
 3 atoms
 2 bonds
 1 angles

Coords

1   0.00000000000   0.384905977677  0.00000000  #OW 
2  -0.81649043092  -0.192452988839  0.00000000  #HW1
2   0.81649043092  -0.192452988839  0.00000000  #HW2

Types

1      1          #OW 
2      2          #HW1
3      3          #HW2

Charges

1      -0.820    #OW  
2       0.410    #HW1 
3       0.410    #HW2 

Bonds

1   1     1     2
2   1     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 2
3 2

Shake Atoms

1 1 2 3
2 1 2
3 1 3

Shake Bond Types

1 1 1 1
2 1
3 1