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Copy pathX5M.frcmod
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X5M.frcmod
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MASS
BOND
ANGLE
DIHE
ca-ca-ce-n2 4 4.000 180.000 -2.000 same as ca-ce-ce-n2
ca-ca-ce-n2 1 0.750 180.000 -3.000 same as ca-ce-ce-n2
ca-ca-ce-n2 1 0.820 180.000 1.000 same as ca-ce-ce-n2, penalty score=551.0
ca-ca-ce-c6 1 0.600 180.000 2.000 same as ca-ca-ce-c3, penalty score= 0.0
ca-ce-n2-ns 2 1.600 180.000 2.000 same as X -ce-ne-X , penalty score=160.5
c6-c6-ce-ca 1 0.372 0.000 3.000 same as c3-c3-cc-ca, penalty score=136.0
c3-c6-ce-ca 1 0.372 0.000 3.000 same as c3-c3-cc-ca, penalty score=136.0
hc-c6-ce-ca 1 0.260 180.000 3.000 same as c2-c2-c3-hc, penalty score=324.0
ce-n2-ns-c 2 0.800 0.000 2.000 same as X -n -n2-X , penalty score= 0.0
ce-n2-ns-hn 2 0.800 0.000 2.000 same as X -n -n2-X , penalty score= 0.0
hc-c3-c6-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-ce-n2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0
c3-c6-ce-n2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0
hc-c6-ce-n2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0
o -c -ns-n2 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
c6-c -ns-n2 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
ns-c -c6-c6 1 1.050 180.000 3.000 same as ns-c -c3-c3, penalty score= 0.0
ns-c -c6-hc 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
c -c6-c6-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c -c6-c6-c3 1 0.000 0.000 -3.000 same as c -c3-c3-c3
c -c6-c6-c3 1 0.040 0.000 -2.000 same as c -c3-c3-c3
c -c6-c6-c3 1 0.460 180.000 1.000 same as c -c3-c3-c3, penalty score= 0.0
c -c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
o -c -c6-hc 1 4.030 0.000 -1.000 same as o -c -c3-hc
o -c -c6-hc 1 3.660 180.000 2.000 same as o -c -c3-hc, penalty score= 0.0
hc-c3-c6-c6 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
c6-ce-n2-ns 2 1.600 180.000 2.000 same as X -ce-ne-X , penalty score=160.5
ce-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c3-c6-c6-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
hc-c6-c6-hc 1 0.120 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0
hc-c3-c6-hc 1 0.120 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0
o -c -ns-hn 1 2.500 180.000 -2.000 same as o -c -n -hn
o -c -ns-hn 1 2.000 0.000 1.000 same as o -c -n -hn, penalty score= 0.0
c6-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
IMPROPER
c3-c3-nh-ca 1.1 180.0 2.0 Using the default value
ca-ca-ca-nh 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-ca-ca-ce 1.1 180.0 2.0 Using the default value
ca-ca-ca-no 1.1 180.0 2.0 Using the default value
ca-o -no-o 1.1 180.0 2.0 Using the default value
c6-ca-ce-n2 1.1 180.0 2.0 Using the default value
c -hn-ns-n2 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
c6-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
NONBON