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Copy path21U.frcmod
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21U.frcmod
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MASS
BOND
ANGLE
DIHE
c3-c -n -c5 1 1.410 180.000 -2.000 same as c3-c -n -c3
c3-c -n -c5 1 2.930 0.000 -1.000 same as c3-c -n -c3
c3-c -n -c5 1 0.500 0.000 3.000 same as c3-c -n -c3, penalty score= 0.0
c -c5-n -c 1 0.390 180.000 -2.000 same as c -c3-n -c
c -c5-n -c 1 0.640 0.000 1.000 same as c -c3-n -c , penalty score= 0.0
c5-c5-n -c 1 0.650 180.000 -4.000 same as c3-c3-n -c
c5-c5-n -c 1 0.030 180.000 -3.000 same as c3-c3-n -c
c5-c5-n -c 1 2.260 0.000 1.000 same as c3-c3-n -c , penalty score= 0.0
h1-c5-n -c 1 0.000 180.000 2.000 same as h1-c3-n -c , penalty score= 0.0
o -c -c5-n 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
ns-c -c5-n 1 0.100 180.000 -1.000 same as n -c -c3-n
ns-c -c5-n 1 2.120 180.000 2.000 same as n -c -c3-n , penalty score= 0.0
c5-c5-c5-n 1 0.100 0.000 3.000 same as c3-c3-c3-n , penalty score= 0.0
hc-c5-c5-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c5-c5-n -c5 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
h1-c5-n -c5 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c5-c -ns-c3 1 0.910 180.000 -2.000 same as c3-c -ns-c3
c5-c -ns-c3 1 0.580 180.000 -1.000 same as c3-c -ns-c3
c5-c -ns-c3 1 0.930 0.000 3.000 same as c3-c -ns-c3, penalty score= 0.0
c5-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
c5-c5-c5-c5 1 0.520 0.000 3.000 same as c3-c3-c3-c3, penalty score= 0.0
c5-c5-c5-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
c -c5-c5-c5 1 0.000 0.000 -3.000 same as c -c3-c3-c3
c -c5-c5-c5 1 0.040 0.000 -2.000 same as c -c3-c3-c3
c -c5-c5-c5 1 0.460 180.000 1.000 same as c -c3-c3-c3, penalty score= 0.0
c -c5-c5-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ca-c3-ns-c 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
o -c -ns-c3 4 10.000 180.000 2.000 same as X -c -n -X , 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
o -c -c5-c5 1 0.200 180.000 -2.000 same as o -c -c3-c3
o -c -c5-c5 1 0.440 180.000 -3.000 same as o -c -c3-c3
o -c -c5-c5 1 0.680 0.000 1.000 same as o -c -c3-c3, penalty score= 0.0
ns-c -c5-c5 1 1.050 180.000 3.000 same as ns-c -c3-c3, penalty score= 0.0
c5-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c -c5-n -c5 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c -c3-n8-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
h1-c3-n8-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
o -c -c5-h1 1 0.800 0.000 -1.000 same as o -c -c3-h1
o -c -c5-h1 1 0.080 180.000 3.000 same as o -c -c3-h1, penalty score= 0.0
ns-c -c5-h1 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
h1-c5-c5-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
hc-c5-c5-hc 1 0.120 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0
ca-c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
h1-c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
IMPROPER
c3-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -c5-n -c5 1.1 180.0 2.0 Same as X -c3-n -c3, penalty score= 3.0 (use general term))
c5-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -c3-ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
NONBON