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CPD1.frcmod
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CPD1.frcmod
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CPDI.frcmod- Shahrokh,K; Orendt,A; Yost, G.S; and Cheatham III, T.E. Jour Comp Chem (2011)
MASS
fe 55.85
oa 16.00
BOND
fe-nc 114.00 2.029
fe-nd 114.00 2.029
fe-SH 39.00 2.565
cg-ha 341.50 1.089 # same as ce-ha 341.5 1.089 SOURCE3
fe-oa 572.00 1.639
ANGLE
nc-fe-oa 65.000 92.406 # average angle
nd-fe-oa 65.000 92.406 # average angle
SH-fe-oa 0.000 174.087 #
nc-fe-nd 239.000 89.900 # average angle
fe-nc-cc 146.000 126.651 # average angle
fe-nd-cd 146.000 126.651 # average angle
nc-fe-nc 0.000 174.731
nd-fe-nd 0.000 175.636
SH-fe-nc 48.00 87.595 # average angle
SH-fe-nd 48.00 87.595 # average angle
CT-SH-fe 39.00 105.885
cc-cc-cg 65.6 124.539 # same as cc-cc-cf 65.6 123.92 SOURCE3
cd-cd-cg 65.6 124.539 # same as cc-cc-cf 65.6 123.92 SOURCE3
nc-cc-cg 68.5 125.044 # same as cf-cf-n2 68.5 123.00 SOURCE3
nd-cd-cg 68.5 125.044 # same as cf-cf-n2 68.5 123.00 SOURCE3
ha-cc-ha 38.0 117.65 # same as ha-c2-ha 38.0 117.65 SOURCE3
ha-cd-ha 38.0 117.65 # same as ha-c2-ha 38.0 117.65 SOURCE3
cc-cg-ha 46.6 116.969 # same as cd-cd-ha 46.6 123.74 SOURCE3
cd-cg-ha 46.6 116.969 # same as cd-cd-ha 46.6 123.74 SOURCE3
cd-cg-cc 63.8 126.057 # same as ce-ce-cf 63.8 130.92 SOURCE3
DIHEDRAL
cd-nd-fe-oa 1 0.000 180.000 2.000
cc-nc-fe-oa 1 0.000 180.000 2.000
CT-SH-fe-nc 1 0.00 180.000 2.000
CT-SH-fe-nd 1 0.00 180.000 2.000
CT-SH-fe-oa 1 0.00 180.000 2.000
cc-cc-c3-c3 3 0.000 180.000 2.000
cc-cc-c3-hc 3 0.000 180.000 2.000
cd-cd-c3-c3 3 0.000 180.000 2.000
cd-cd-c3-hc 3 0.000 180.000 2.000
X -cg-cd-X 4 16.00 180.000 2.000
X -cg-cc-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 0.000 180.000 2.000
cd-nd-fe-nd 1 0.000 180.000 2.000
cc-nc-fe-SH 1 0.000 180.000 2.000
cd-nd-fe-SH 1 0.000 180.000 2.000
IMPROPER
NONBON
fe 1.3 0.01
oa 1.6612 0.21