PM7 Accuracy

cysteine   2166 Cysteine

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    #  Species Formula
  2156 Di-i-butyl sulfoneC8H18O2S
  2157 Di-n-butyl sulfoneC8H18O2S
  2158 Di-tert-butyl sulfoneC8H18O2S
  2159 Diisobutyl sulfoneC8H18O2S
  2160 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S
  2161 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2162 2-Butenyl p-tolyl sulfoneC11H14O2S
  2163 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2164 3-Butenyl p-tolyl sulfoneC11H14O2S
  2165 Diphenyl sulfoneC12H10O2S
  2166 Cysteine C3H7NO2S
  2167 MethionineC5H11NO2S
  2168 Sulfur trioxide (Geo)O3S
  2169 Sulfur trioxideO3S
  2170 HOSO2(-)HO3S
  2171 H2SO3H2O3S
  2172 Dimethyl sulfiteC2H6O3S
  2173 Dimethyl sulfite (Geo)C2H6O3S
  2174 (CH3O)(C2H5O)SOC3H8O3S
  2175 Diethyl sulfiteC4H10O3S
  2176 Dipropyl sulfiteC6H14O3S


DHf: -86.1 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
Cysteine
 HR=PW91D H=-86.1
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  N     1.00805887  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.46350486  1  112.9036724  1    0.0000000  0     2     1     0
  C     1.52493156  1  104.3856015  1 -166.4956047  1     3     2     1
  O     1.19854639  1  129.3570948  1  144.4836952  1     4     3     2
  C     1.53775271  1  116.4812089  1   75.5469299  1     3     2     1
  S     1.83376572  1  109.2285346  1  -68.1558188  1     6     3     2
  H     1.00835807  1  109.7300092  1  127.7074296  1     2     1     3
  H     1.10864114  1  110.3376902  1  171.6757706  1     6     3     2
  H     1.10548699  1  110.5943536  1   54.0847249  1     6     3     2
  H     1.12748901  1  108.8075319  1  -50.8959654  1     3     2     1
  O     1.35261075  1  107.7365959  1  -36.1259004  1     4     3     2
  H     0.98937684  1  114.0689873  1  174.1741674  1    12     4     3
  H     1.33935576  1   99.5464941  1  158.2184137  1     7     6     3