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Copy pathXJ4.frcmod
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XJ4.frcmod
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MASS
BOND
ANGLE
DIHE
c3-c3-n7-hn 1 0.217 0.000 3.000 same as c3-c3-n3-hn, penalty score= 0.0
ca-c3-n7-c3 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
ca-c3-n7-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
cp-cp-nb-ca 1 0.870 180.000 2.000 same as ca-ca-ne-c2, penalty score=709.0
ca-ca-nu-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0
ca-ca-cc-cd 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score=223.0
ca-ca-cc-cc 1 3.770 180.000 2.000 same as ca-ca-ce-cc, penalty score=136.0
cc-cd-os-nd 2 2.100 180.000 2.000 same as X -c2-os-X , penalty score=232.0
c3-cd-os-nd 2 2.100 180.000 2.000 same as X -c2-os-X , penalty score=232.0
nb-cp-nb-ca 2 9.600 180.000 2.000 same as X -ca-nb-X , penalty score=418.5
nb-ca-nu-ca 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0
nb-ca-nu-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0
nb-ca-cc-cd 4 4.000 180.000 -2.000 same as ca-ce-ce-n2
nb-ca-cc-cd 1 0.750 180.000 -3.000 same as ca-ce-ce-n2
nb-ca-cc-cd 1 0.820 180.000 1.000 same as ca-ce-ce-n2, penalty score=861.0
nb-ca-cc-cc 1 1.470 180.000 1.000 same as cc-ce-ce-n2, penalty score=774.0
h1-c3-n7-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
IMPROPER
ca-cp-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-ca-cp-cp 1.1 180.0 2.0 Using the default value
cp-nb-cp-nb 10.5 180.0 2.0 Same as X -n2-ca-n2, penalty score= 75.5 (use general term))
ca-nb-ca-nu 1.1 180.0 2.0 Using the default value
ca-ca-ca-nu 1.1 180.0 2.0 Using the default value
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-cc-ca-nb 1.1 180.0 2.0 Using the default value
ca-cc-cc-cd 1.1 180.0 2.0 Using the default value
c3-cc-cd-os 1.1 180.0 2.0 Using the default value
c3-cc-cc-nd 1.1 180.0 2.0 Same as c2-c3-c2-n2, penalty score=256.0)
ca-ca-nu-hn 1.1 180.0 2.0 Using the default value
NONBON