parameters of mercury MASS GG 200.59 BOND SH-GG 600 2.35 ANGL CT-SH-GG 45 103 DIHE CT-CT-SH-GG 3 0.75 0.000 3.000 H1-CT-SH-GG 3 0.75 0.000 3.000 NONB GG 1.6 1.0