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HEM.frcmod
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HEM.frcmod
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Ferric-high-spin.frcmod- Shahrokh,K; Orendt,A; Yost, G.S; and Cheatham III, T.E. Jour Comp Chem (2011)
MASS
fe 55.85
BOND
fe-nc 100.000 2.000
fe-nd 100.000 2.000
fe-SH 80.000 2.660
cg-ha 341.500 1.089 # same as ce-ha 341.5 1.089 SOURCE3
ANGLE
nc-fe-nd 132.000 85.521 # average angle
fe-nc-cc 100.000 125.320 # average angle
fe-nd-cd 100.000 125.320 # average angle
nc-fe-nc 38.000 147.303
nd-fe-nd 38.000 147.778
SH-fe-nc 13.000 106.153 # average angle
SH-fe-nd 13.000 106.153 # average angle
CT-SH-fe 39.000 111.514
cc-cc-cg 65.600 123.920 # same as cc-cc-cf 65.6 123.92 SOURCE3
cd-cd-cg 65.600 123.920 # same as cc-cc-cf 65.6 123.92 SOURCE3
nc-cc-cg 68.500 123.000 # same as cf-cf-n2 68.5 123.00 SOURCE3
nd-cd-cg 68.500 123.000 # same as cf-cf-n2 68.5 123.00 SOURCE3
ha-cc-ha 38.000 117.650 # same as ha-c2-ha 38.0 117.65 SOURCE3
ha-cd-ha 38.000 117.650 # same as ha-c2-ha 38.0 117.65 SOURCE3
cc-cg-ha 46.600 123.740 # same as cd-cd-ha 46.6 123.74 SOURCE3
cd-cg-ha 46.600 123.740 # same as cd-cd-ha 46.6 123.74 SOURCE3
cd-cg-cc 63.800 130.920 # same as ce-ce-cf 63.8 130.92 SOURCE3
DIHEDRAL
X -SH-fe-X 1 9.000 180.000 2.000
X -cc-c3-X 3 0.000 180.000 2.000
X -cd-c3-X 3 0.000 180.000 2.000
X -cg-cc-X 4 16.00 180.000 2.000
X -cg-cd-X 4 16.00 180.000 2.000
cg-cc-nc-fe 1 0.000 180.000 2.000
cg-cd-nd-fe 1 0.000 180.000 2.000
cc-cc-nc-fe 1 0.000 180.000 2.000
cd-cd-nd-fe 1 0.000 180.000 2.000
nd-fe-nc-cc 1 0.000 180.000 2.000
nc-fe-nd-cd 1 0.000 180.000 2.000
cc-nc-fe-nc 1 1.600 180.000 2.000
cd-nd-fe-nd 1 1.600 180.000 2.000
cc-nc-fe-SH 1 2.400 180.000 2.000
cd-nd-fe-SH 1 2.400 180.000 2.000
IMPROPER
NONBON
fe 1.8 0.01 1.0