Van der Waals parameters and atom types
MMX MNEMO DESCRIPTION R* EPS LPD IHTYP IHDON
TYPE
26 Ga TETRA-COORDINATED Ga 1.390 0.200 0 0 0
34 Brc COORDINATED AXIAL Br 2.180 0.160 10 0 0
35 Oe OXYGEN EQUATORIAL 1.740 0.050 90 0 0
54 Bra AXIAL BROMIDE 2.180 0.320 10 0 0
Off-diagonal van der Waals interactions
MMX MNEMONIC KS L0
INT. TYPE
26-34 Ga-Brc 10.000 2.410
31-34 W5-Brc 10.000 3.040
Streching and bond moment parameters
MMX MNEMONIC KS L0 L1 BOND MOM SSLOPE TSLOPE
BOND TYPE
13-26 Br-Ga 2.500 2.287 0.000 -1.631 0.000 0.000
26-34 Ga-Brc 2.500 2.327 0.000 2.446 0.000 0.000
31-34 W5-Brc 2.500 2.570 0.000 2.394 0.000 0.000
1-35 C-Oe 5.360 1.407 0.000 0.719 0.000 0.000
20-35 LP-Oe 4.500 0.600 0.000 -0.286 0.000 0.000
31-35 W5-Oe 4.200 1.812 0.000 1.234 0.000 0.000
31-54 W5-Bra 2.500 2.550 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- 1-35 C- C-Oe 0.700 107.500 0.000 0.000
5- 1-35 H- C-Oe 0.540 106.700 0.000 0.000
1- 2-31 C-Cc-W5 0.550 127.500 140.500 115.000
13-26-13 Br-Ga-Br 0.200 112.900 0.000 0.000
13-26-34 Br-Ga-Brc 0.200 112.300 0.000 0.000
2-31-34 Cc-W5-Brc 0.600 101.400 0.000 0.000
2-31-35 Cc-W5-Oe 0.410 103.000 0.000 0.000
34-31-35 Brc-W5-Oe 0.310 79.300 0.000 0.000
35-31-35 Oe-W5-Oe 0.520 156.500 0.000 0.000
2-31-54 Cc-W5-Bra 0.300 102.500 0.000 0.000
34-31-54 Brc-W5-Bra 0.600 163.500 0.000 0.000
35-31-54 Oe-W5-Bra 0.310 88.000 0.000 0.000
1-35-20 C-Oe-LP 0.100 105.160 0.000 0.000
20-35-20 LP-Oe-LP 0.240 131.000 0.000 0.000
1-35-31 C-Oe-W5 0.410 147.750 0.000 0.000
20-35-31 LP-Oe-W5 0.400 105.115 0.000 0.000
Torsional parameters:
MMX MNEMONIC V1 V2 V3
DIHEDRAL ANGLE TYPE
1- 1- 1-35 C- C- C-Oe 0.100 0.100 0.180
5- 1- 1-35 H- C- C-Oe 0.000 0.000 0.180
1- 1-35-31 C- C-Oe-W5 0.000 0.000 0.400
5- 1-35-31 H- C-Oe-W5 0.000 0.000 0.530
1- 2-31-34 C-Cc-W5-Brc 0.000 2.370 0.000
5- 2-31-34 H-Cc-W5-Brc 0.000 4.730 0.000
1- 2-31-35 C-Cc-W5-Oe 0.000 8.120 0.000
5- 2-31-35 H-Cc-W5-Oe 0.000 7.580 0.000
1- 2-31-54 C-Cc-W5-Bra 0.000 2.370 0.000
5- 2-31-54 H-Cc-W5-Bra 0.000 4.730 0.000
1-35-31- 2 C-Oe-W5-Cc 0.000 5.000 0.000
1-35-31-34 C-Oe-W5-Brc 0.000 -1.000 0.000
1-35-31-35 C-Oe-W5-Oe 0.000 0.500 0.000
1-35-31-54 C-Oe-W5-Bra 0.000 -1.000 0.000
20-35- 0- 0 LP-Oe- *- * 0.000 0.000 0.000
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