Van der Waals parameters and atom types MMX MNEMO DESCRIPTION R* EPS LPD IHTYP IHDON TYPE 1 C CSP3 1.900 0.044 0 0 0 2 Cc CARBENE & SP2 ALKENE 1.940 0.044 110 0 0 5 H HYDROGEN 1.500 0.047 0 20 0 12 Cle CHLORIDE 2.030 0.240 10 0 0 31 W5 TUNGSTEN 5 1.390 0.400 0 0 0 32 H* HYDROGEN COORD. 1.500 0.047 0 20 0 33 C* CARBON COORD. 1.900 0.044 0 0 0 59 Cla CHLORINE AXIAL 2.030 0.240 10 0 0 Streching and bond moment parameters MMX MNEMONIC KS L0 L1 BOND MOM SSLOPE TSLOPE BOND TYPE 2-31 Cc-W5 5.960 1.877 0.000 -0.560 0.000 0.000 12-31 Cle-W5 2.000 2.384 0.000 -2.081 0.000 0.000 31-59 W5-Cla 2.000 2.384 0.000 2.081 0.000 0.000 2-32 Cc-H* 4.400 1.110 0.000 0.200 0.000 0.000 1-33 C-C* 4.400 1.523 0.000 0.000 0.000 0.000 2-33 Cc-C* 5.000 1.497 0.000 0.300 0.000 0.000 5-33 H-C* 4.600 1.113 0.000 0.000 0.000 0.000 31-33 W5-C* 2.500 2.417 0.000 2.394 0.000 0.000 Bending parameters MMX MENMONIC KS TYPE-1 TYPE-2 TYPE-3 ANGLE TYPE (-CR2-) (-CRH-) (-CH2-) 1- 2-31 C-Cc-W5 0.500 127.500 140.500 115.000 5- 2-31 H-Cc-W5 0.360 120.500 0.000 0.000 2-31-12 Cc-W5-Cle 0.500 100.000 0.000 0.000 2-31-59 Cc-W5-Cla 0.500 95.000 0.000 0.000 12-31-12 Cle-W5-Cle 0.300 135.000 0.000 0.000 12-31-59 Cle-W5-Cla 0.300 88.500 0.000 0.000 59-31-59 Cla-W5-Cla 0.300 170.500 0.000 0.000 1- 1-33 C-W5-C* 0.450 109.470 0.000 0.000 5- 1-33 H-W5-C* 0.360 109.390 0.000 0.000 1-33- 2 C-C*-Cc 0.450 109.470 0.000 0.000 5-33- 2 H-C*-Cc 0.360 109.390 0.000 0.000 1-33- 5 C-C*-H 0.360 109.390 0.000 0.000 5-33- 5 H-C*-H 0.320 109.400 0.000 0.000 1- 2-32 C-Cc-H* 0.360 118.200 0.000 0.000 31- 2-32 W5-Cc-H* 0.400 72.200 0.000 0.000 31- 2-33 W5-Cc-C* 0.500 149.730 0.000 0.000 32- 2-33 H*-Cc-C* 0.360 138.070 0.000 0.000 5- 2-32 H-Cc-H* 0.360 119.000 0.000 0.000 Torsional parameters: MMX MNEMONIC V1 V2 V3 DIHEDRAL ANGLE TYPE 1- 1- 2-31 C-C -Cc-W5 -0.440 0.240 0.060 5- 1- 2-31 H-C -Cc-W5 0.000 0.000 -0.240 1- 2-31-12 C-Cc-W5-Cle 0.000 1.950 0.000 1- 2-31-59 C-Cc-W5-Cla 0.000 -1.950 0.000 5- 2-31-12 H-Cc-W5-Cle 0.000 1.950 0.000 5- 2-31-59 H-Cc-W5-Cla 0.000 -1.950 0.000 1- 1- 2-32 C-C -Cc-H* 0.000 0.000 0.010 1-33- 2-31 C-C*-Cc-W5 -0.440 0.240 0.060 1-33- 2-32 C-C*-Cc-H* 0.000 0.000 0.010 2-33- 1- 5 Cc-C*-C -H 0.000 0.000 0.500 5-33- 1- 5 H-C*-C -H 0.000 0.000 0.240 5- 1- 2-32 H-C -Cc-H* 0.000 0.000 0.520 5-33- 2-31 H-C*-Cc-W5 0.000 0.000 -0.240 5-33- 2-32 H-C*-Cc-H* 0.000 0.000 0.520 33- 2-31-12 C*-Cc-W5-Cle 0.000 1.950 0.000 33- 2-31-59 C*-Cc-W5-Cla 0.000 -1.950 0.000 32- 2-31-12 H*-Cc-W5-Cle 0.000 1.950 0.000 32- 2-31-59 H*-Cc-W5-Cla 0.000 -1.950 0.000