BONDS HT OT 450.0 0.9572 ANGLES HT OT HT 450.0 104.52 ! FROM TIPS3P GEOMETRY DIHEDRALS IMPROPER NONBONDED HT 0.0 -0.046 0.2245 OT 0.0 -0.1521 1.7682 MO 0.0 -0.0135 2.3572 S 0.0 -0.4612 1.75665 END