* SPC WATER
* H.J.C. BERENDSEN, J. POSTMA, W. van GUNSTEREN, J. HERMANS 
* IN INTERMOLECULAR FORCES, B. PULLMAN ED., (REIDEL,DORDRECHT,1981)
* 
HOH       3     2      1      0       3
    1     0 S   OWS  _OW_     1     1.41470   123.82359   -39.50074
    2     1 S   HWS  1HW_     2     1.00000    91.77386    18.88372
    3     1 S   HWS  2HW_     3     1.00000    87.06046   128.36088
   2   1   1
    2     3  
    3  
    0  
NBON
    1   3.1656   0.1554  -0.820000   1.7911   1.5828   0.005000000   0.000000000
    2   0.0000   0.0000   0.410000   0.9960   0.8600   0.005000000   0.000000000
    3   0.0000   0.0000   0.410000   0.9960   0.8600   0.005000000   0.000000000
BOND
    1     2  1000.000  1.000
    1     3  1000.000  1.000
THET
    3     1     2   200.00000  109.47000
PHI
IPHI
END
