# Modifications for Mg (from Aqvist, J Mol Struct 1992, 256, 135) MASS MG 24.31 NONBON MG 0.624 28.444 BOND CQ - N* 500.0 1.3600 CA - N 500.0 1.3400 CK - NA 500.0 1.4200 NA - CB 500.0 1.3800 NA - CT 500.0 1.5000 CM - NA 500.0 1.3400 CC - N* 500.0 1.3800 CC - CC 500.0 1.3900 P - HO 300.0 2.1200 ANGLE N - C - N* 70.0 126.61 N - C - CB 70.0 120.96 C - N* - CQ 70.0 117.49 CB - C - N* 70.0 112.41 NC - CQ - N* 70.0 131.01 CQ - N* - CT 70.0 130.11 H5 - CQ - N* 50.0 114.50 NC - CA - N 70.0 120.11 NA - CA - N 70.0 115.98 CA - N - H 50.0 117.75 CA - N - CT 70.0 124.25 CA - CM - CT 70.0 118.50 N* - CK - NA 70.0 107.32 CK - NA - CB 70.0 106.93 CK - NA - CT 70.0 119.59 H5 - CK - NA 70.0 126.50 NA - CB - C 70.0 129.76 NA - CB - CB 70.0 111.11 NA - CT - H1 70.0 109.60 CB - NA - CT 70.0 133.48 CT - N* - CT 50.0 121.25 C - N - C 70.0 128.16 CT - N2 - CT 70.0 120.21 CM - CM - NA 70.0 122.01 CM - NA - H 50.0 118.17 CM - NA - C 70.0 123.66 H4 - CM - NA 50.0 118.99 NA - C - NA 70.0 114.38 OS - C - N 80.0 118.47 CT - CC - N* 70.0 125.14 CT - CC - CC 70.0 125.16 CC - N* - CB 70.0 131.63 CC - N* - C 70.0 103.48 CC - CC - NB 70.0 106.57 N* - CC - CC 70.0 111.30 N* - CB - N* 70.0 124.54 N* - CB - NB 70.0 113.10 CB - N* - C 70.0 124.89 CB - N* - CB 70.0 111.83 CB - NB - CC 70.0 105.56 P - HO - OH 0.0 0.00 O2 - P - HO 0.0 0.00 OS - P - HO 0.0 0.00 OH - P - HO 0.0 0.00 DIHE X-CC-CC-X 4 20.00 180 2.0 X-CC-N*-X 2 7.50 180 2.0 X-CT-NA-X 6 0.00 0 2.0 X-NA-CK-X 2 7.50 180 2.0 X-NA-CB-X 2 7.50 180 2.0 X-CM-NA-X 2 7.50 180 2.0 X-CQ-N*-X 2 7.50 180 2.0 X-CA-N-X 2 7.50 180 2.0 OS-P-HO-OH 2 0.00 0 2.0 O2-P-HO-OH 2 0.00 0 2.0