PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

cys-cys   2270 CYS-CYS

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    #  Species Formula
  2260 Diphenyl disulfideC12H10S2
  2261 Diisopropyldithiocarbamic acidC7H15NS2
  2262 Dipropyldithiocarbamic acidC7H15NS2
  2263 S2(CN)2C2N2S2
  2264 ThiocyanogenC2N2S2
  2265 Bis-diethylamino disulfideC8H20N2S2
  2266 1,3-Dithiolan-2-oneC3H4OS2
  2267 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2268 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2269 Cys-cys (Geo)C6H12N2O3S2
  2270 CYS-CYS C6H12N2O3S2
  2271 Met-met (Geo)C10H20N2O3S2
  2272 Diphenyl disulfoneC12H10O4S2
  2273 FSSFF2S2
  2274 FSSF (Geo)F2S2
  2275 SSF2 (Geo)F2S2
  2276 SSF2F2S2
  2277 Magnesium di-hydrosulfideH2MgS2
  2278 Magnesium dithiol (Geo)H4MgS2
  2279 Mg(II)(H2O)4(H2S)2H12O4MgS2
  2280 Mg(II)(H2O)4(H2S)2 (Geo)H12O4MgS2


ΔHf: -122.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
CYS-CYS
 HR=PW91D H=-122.3
  C     0.11114547 +1   0.22758820 +1  -0.10494726 +1
  C     1.63949189 +1   0.05614473 +1   0.04877802 +1
  C    -0.42136982 +1   0.80401067 +1   1.21153983 +1
  N    -0.45096668 +1  -1.07762530 +1  -0.49114500 +1
  O     2.26961471 +1   0.61283038 +1   0.92142088 +1
  S    -2.20221657 +1   1.20088555 +1   1.03167332 +1
  H    -0.04811438 +1   0.95552490 +1  -0.95119779 +1
  H     0.14989489 +1   1.71928780 +1   1.48122496 +1
  H    -0.25697132 +1   0.10015566 +1   2.04744577 +1
  H    -1.32676937 +1  -0.98570607 +1  -0.98507332 +1
  H    -2.48647897 +1   1.52088048 +1   2.30136806 +1
  C     3.68740802 +1  -0.96862394 +1  -0.84604917 +1
  C     4.23022182 +1  -0.81421747 +1  -2.26528046 +1
  C     3.95746478 +1  -2.37603644 +1  -0.30084349 +1
  N     2.25225972 +1  -0.70278974 +1  -0.92832446 +1
  O     4.91786091 +1   0.05639885 +1  -2.71504477 +1
  S     5.74402025 +1  -2.75928850 +1  -0.27169601 +1
  H     4.17729724 +1  -0.18231346 +1  -0.18849266 +1
  H     3.39615438 +1  -3.13851415 +1  -0.87457617 +1
  H     3.59123165 +1  -2.44938274 +1   0.74536265 +1
  H     1.69251602 +1  -1.32496701 +1  -1.50966748 +1
  H     5.91000616 +1  -3.16138613 +1  -1.53844997 +1
  H    -0.58958821 +1  -1.68692398 +1   0.30105719 +1
  O     3.80610388 +1  -1.84929481 +1  -3.04049571 +1
  H     4.07869499 +1  -1.77583839 +1  -3.98784309 +1