PM7 Accuracy

leucine   1251 Leucine

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    #  Species Formula
  1241 tert-Pentyl nitriteC5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  1248 Ethyl N,N-dimethylglycinateC6H13NO2
  1249 Hexanoic acid, 6-amino-C6H13NO2
  1250 IsoleucineC6H13NO2
  1251 Leucine C6H13NO2
  1252 Methyl N,N-dimethylalaninateC6H13NO2
  1253 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1254 m-Aminobenzoic acidC7H7NO2
  1255 o-Aminobenzoic acidC7H7NO2
  1256 p-Aminobenzoic acidC7H7NO2
  1257 p-NitrotolueneC7H7NO2
  1258 PhenylnitromethaneC7H7NO2
  1259 Salicylaldoxime (Geo)C7H7NO2
  1260 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1261 2,6-DimethylnitrobenzeneC8H9NO2


DHf: -113.1 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
Leucine
 HR=PW91D H=-113.1
  H     0.10180824  1  -0.03994155  1  -0.15305690  1
  N     1.10999921  1  -0.00573228  1  -0.17464587  1
  C     1.61721105  1   1.36848499  1  -0.10534170  1
  C     1.05621546  1   2.30066348  1  -1.17531083  1
  O     1.10075071  1   3.49983796  1  -1.21166092  1
  C     3.15227255  1   1.39357553  1  -0.24949493  1
  C     3.84181821  1   0.79034013  1   0.98996004  1
  C     5.30646924  1   0.48115146  1   0.65621184  1
  C     3.76804889  1   1.75276225  1   2.18006866  1
  H     1.43003383  1  -0.48975097  1  -1.00040258  1
  H     3.50175996  1   2.43393474  1  -0.40328915  1
  H     3.32052032  1  -0.16342989  1   1.25904385  1
  H     5.82969966  1   0.06146742  1   1.52215488  1
  H     5.38580430  1  -0.24899357  1  -0.15598091  1
  H     5.84920249  1   1.38228954  1   0.35221622  1
  H     4.28801910  1   1.34203252  1   3.05211234  1
  H     4.22854007  1   2.71910062  1   1.94746302  1
  H     2.73258092  1   1.94259841  1   2.48259883  1
  H     3.45461590  1   0.83269009  1  -1.15484615  1
  H     1.32153833  1   1.79350637  1   0.89747634  1
  O     0.45200962  1   1.59613402  1  -2.16775779  1
  H     0.08934820  1   2.16125334  1  -2.89321648  1