#FF ATOMS # type m/amu q/e pot pars(sigma and epsilon) Al Al 26.982 2.09 mm3 2.36 0.485 O_HY O1 15.999 -1.21 mm3 1.82 0.247 H_HY H1 1.008 0.518 mm3 1.60 0.067 O_CA O2 15.999 -0.745 mm3 1.82 0.247 C_CA C1 12.011 0.846 mm3 1.94 0.234 C_PC C2 12.011 -0.148 mm3 1.94 0.234 C_PH C3 12.011 -0.107 mm3 1.94 0.234 H_PH H2 1.008 0.152 mm3 1.62 0.084 BONDS # i j pot re/A kr/kJmol-1 H1 O1 harm 0.98947864760 4768.5777145 Al O1 harm 1.8580082172 1290.9606335 Al O2 harm 1.9131850167 931.78593681 C3 H2 harm 1.0914784179 3223.0462661 C3 C3 harm 1.3893659056 4099.5171320 C2 C3 harm 1.4027773477 3785.1755586 C1 O2 harm 1.2796849483 5574.7280438 C1 C2 harm 1.4909794427 2667.3787588 ANGLES # i j k pot th/deg ka/kjmol-1 O2 C1 O2 harm 125.04371689 623.31886213 C3 C3 H2 harm 120.43604078 285.17152090 C2 C1 O2 harm 117.53575380 642.60187928 Al O1 H1 harm 113.23867376 138.94339374 Al O2 C1 harm 131.71440208 152.06202020 C2 C3 C3 harm 120.03277291 553.44466381 C3 C2 C3 harm 119.97574664 525.35967337 C2 C3 H2 harm 119.65165794 301.73580523 Al O1 Al harm 114.26949434 142.18777046 C1 C2 C3 harm 120.18566247 366.88294725 O2 Al O1 harm 89.448082010 223.50495051 #Bendcos O1 Al O1 cons 180 71.682654013 O2 Al O2 cons 180 4.9009347951 DIHEDRALS # i j k l pot K/kJmol-1 d/+-1 n/integer>=0 C3 C2 C3 C3 opls 15.226815786 -1 2 0 Al O2 C1 O2 opls 0.49427922909 -1 2 0 C1 C2 C3 H2 opls 9.3771454735 -1 2 0 C1 C2 C3 C3 opls 20.1740984395 -1 2 0 C2 C3 C3 H2 opls 15.8218350285 -1 2 0 C3 C2 C3 H2 opls 13.0284635855 -1 2 0 C3 C2 C1 O2 opls 6.2965258115 -1 2 0 C2 C3 C3 C2 opls 16.15190621 -1 2 0 H2 C3 C3 H2 opls 8.946327132 -1 2 0 Al O2 C1 C2 opls 8.7853618705 -1 2 0 IMPROPER #i j k l pot K/kJmol-1 d/distance C1 C3 C2 C3 opls 51.47567701 0 0 0 C2 O2 C1 O2 opls 686.0090497 0 0 0 C2 C3 C3 H2 opls 74.7462778 0 0 0