Accuracy

aa_16_cys-cys r   2268 Cys-cys (Geo)

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    #  Species Formula
  2258 DibutyldisulfideC8H18S2
  2259 Diphenyl disulfideC12H10S2
  2260 Diisopropyldithiocarbamic acidC7H15NS2
  2261 Dipropyldithiocarbamic acidC7H15NS2
  2262 S2(CN)2C2N2S2
  2263 ThiocyanogenC2N2S2
  2264 Bis-diethylamino disulfideC8H20N2S2
  2265 1,3-Dithiolan-2-oneC3H4OS2
  2266 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2267 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2268 Cys-cys (Geo) C6H12N2O3S2
  2269 CYS-CYSC6H12N2O3S2
  2270 Met-met (Geo)C10H20N2O3S2
  2271 Diphenyl disulfoneC12H10O4S2
  2272 FSSFF2S2
  2273 FSSF (Geo)F2S2
  2274 SSF2 (Geo)F2S2
  2275 SSF2F2S2
  2276 Magnesium di-hydrosulfideH2MgS2
  2277 Magnesium dithiol (Geo)H4MgS2
  2278 Mg(II)(H2O)4(H2S)2H12O4MgS2


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
 <> <><> <><><Phi> <><><> <><><Psi> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52397720 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.45958444 +1  110.1092080 +1    0.0000000 +0     2     1     0
  C     1.37370365 +1  119.6293152 +1 -151.4780880 +1     3     2     1
  C     1.54506031 +1  117.2143430 +1 -177.5872477 +1     4     3     2
  N     1.47232701 +1  109.4083874 +1   22.0183380 +1     5     4     3
  H     1.12906643 +1  105.6814837 +1 -116.7476395 +1     5     4     6
  H     2.17789411 +1   87.8099849 +1  -96.3650824 +1     5     4     7
  H     1.76805288 +1   66.4293274 +1  -98.1237827 +1     8     5     4
  H     1.00953369 +1  112.2165214 +1 -152.3070472 +1     6     5     4
  H     2.74157449 +1   99.5120447 +1  -61.9921103 +1     8     5     9
  C     1.53817000 +1  108.0988459 +1  121.3926301 +1     2     1     3
  O     1.20174032 +1  126.8390013 +1  154.7577868 +1     1     2     3
  S     1.82946464 +1  113.4915050 +1   71.9665850 +1    12     2     1
  H     1.13795186 +1  108.6940698 +1  119.7426673 +1     2     1    12
  H     1.10501686 +1  111.3332997 +1 -125.8624639 +1    12     2    14
  H     1.11343972 +1  109.1024663 +1 -116.4755656 +1    12     2    16
  H     1.01825907 +1  118.7574584 +1 -171.5334623 +1     3     2     4
  H     1.34245361 +1  100.4016196 +1  -52.4880060 +1    14    12     2
  H     1.00915637 +1  112.4118057 +1 -122.8356154 +1     6     5    10
  O     1.35322684 +1  111.9515857 +1  177.0390492 +1     1     2    13
  H     0.99119330 +1  113.8676305 +1  179.4923606 +1    21     1     2
  C     1.11354977 +1   41.5090129 +1   27.3194470 +1     8     5    11
  O     1.21461799 +1  121.5077021 +1 -178.1437004 +1     4     3     5
  S     1.34007047 +1   63.2738763 +1  -23.9873582 +1    11     8     5