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Copy path27S.frcmod
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27S.frcmod
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MASS
BOND
ANGLE
DIHE
o -c -c5-ss 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
o -c -c5-c6 1 0.200 180.000 -2.000 same as o -c -c3-c3
o -c -c5-c6 1 0.440 180.000 -3.000 same as o -c -c3-c3
o -c -c5-c6 1 0.680 0.000 1.000 same as o -c -c3-c3, penalty score= 0.0
o -c -c5-c2 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
c -c5-c6-ns 1 1.620 180.000 1.000 same as c -c3-c3-ns, penalty score= 0.0
c -c5-c6-c6 1 0.000 0.000 -3.000 same as c -c3-c3-c3
c -c5-c6-c6 1 0.040 0.000 -2.000 same as c -c3-c3-c3
c -c5-c6-c6 1 0.460 180.000 1.000 same as c -c3-c3-c3, penalty score= 0.0
c -c5-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ce-c2-c5-c 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 0.0
ha-c2-c5-c 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 0.0
ne-c -c5-ss 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
ne-c -c5-c6 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
ne-c -c5-c2 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
ne-c2-nv-hn 4 2.700 180.000 2.000 same as X -c2-nh-X , penalty score= 0.0
c -c5-ss-c2 3 1.000 0.000 3.000 same as X -c3-ss-X , penalty score= 0.0
c6-c5-ss-c2 3 1.000 0.000 3.000 same as X -c3-ss-X , penalty score= 0.0
c2-c5-ss-c2 3 1.000 0.000 3.000 same as X -c3-ss-X , penalty score= 0.0
ss-c2-nv-hn 4 2.700 180.000 2.000 same as X -c2-nh-X , penalty score= 0.0
ss-c5-c6-ns 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ss-c5-c6-c6 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ss-c5-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ce-c2-c5-ss 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 0.0
ha-c2-c5-ss 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 0.0
c5-c -ne-c2 1 2.700 180.000 1.000 same as c3-c -ne-c2, penalty score= 0.0
c5-c6-ns-c 1 1.150 180.000 1.000 same as c3-c3-ns-c , penalty score= 0.0
c5-c6-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c5-c6-c6-c6 1 0.520 0.000 3.000 same as c3-c3-c3-c3, penalty score= 0.0
c5-c6-c6-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c5-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ce-c2-c5-c6 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 0.0
ha-c2-c5-c6 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 0.0
o -c -ns-c6 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
c3-c -ns-c6 1 0.910 180.000 -2.000 same as c3-c -ns-c3
c3-c -ns-c6 1 0.580 180.000 -1.000 same as c3-c -ns-c3
c3-c -ns-c6 1 0.930 0.000 3.000 same as c3-c -ns-c3, penalty score= 0.0
c6-c6-os-c3 1 0.750 0.000 -3.000 same as c3-c3-os-c3
c6-c6-os-c3 1 0.080 0.000 -2.000 same as c3-c3-os-c3
c6-c6-os-c3 1 0.880 180.000 1.000 same as c3-c3-os-c3, penalty score= 0.0
c6-c6-c6-ns 1 0.230 180.000 2.000 same as c3-c3-c3-ns, penalty score= 0.0
ns-c6-c6-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-ns 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c2-c5-c6-ns 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c2-c5-c6-c6 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c2-c5-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-ce-c2 1 0.372 0.000 3.000 same as c3-c3-cc-ca, penalty score=223.0
hc-c6-ce-c2 1 0.260 180.000 3.000 same as c2-c2-c3-hc, penalty score=237.0
c6-c6-c6-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ce-c6-c6-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ce-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-ce-c 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0
hc-c6-ce-c 1 0.260 180.000 3.000 same as c2-c2-c3-hc, penalty score=324.0
c6-c6-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c3-c3-os-c6 1 0.750 0.000 -3.000 same as c3-c3-os-c3
c3-c3-os-c6 1 0.080 0.000 -2.000 same as c3-c3-os-c3
c3-c3-os-c6 1 0.880 180.000 1.000 same as c3-c3-os-c3, penalty score= 0.0
h1-c3-os-c6 1 0.337 0.000 3.000 same as h1-c3-os-c3, penalty score= 0.0
h1-c6-ns-c 1 0.000 0.000 1.000 same as h1-c3-ns-c , penalty score= 0.0
h1-c6-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c6-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-os 1 0.000 0.000 -3.000 same as h1-c3-c3-os
h1-c6-c6-os 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0
h1-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-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
c3-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
c6-c6-c6-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
hc-c6-c6-os 1 0.000 0.000 -3.000 same as hc-c3-c3-os
hc-c6-c6-os 1 0.250 0.000 1.000 same as hc-c3-c3-os, penalty score= 0.0
h1-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-os-c3 1 0.337 0.000 3.000 same as h1-c3-os-c3, penalty score= 0.0
IMPROPER
c5-ne-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
ne-nv-c2-ss 1.1 180.0 2.0 Using the default value
c2-hn-nv-hn 1.1 180.0 2.0 Using the default value
c -c6-ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
c3-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c5-ce-c2-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 47.1 (use general term))
c -c2-ce-c6 1.1 180.0 2.0 Using the default value
ce-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0)
NONBON