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

tryptophan   1297 Tryptophan

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    #  Species Formula
  1287 Pyrazine-1,4-dioxideC4H4N2O2
  1288 UracilC4H4N2O2
  1289 ThymineC5H6N2O2
  1290 m-NitroanilineC6H6N2O2
  1291 p-NitroanilineC6H6N2O2
  1292 LysineC6H14N2O2
  1293 IsophthalamideC8H8N2O2
  1294 TeraphthalamideC8H8N2O2
  1295 N,N-Dimethyl-m-nitroanilineC8H10N2O2
  1296 N,N-Dimethyl-p-nitroanilineC8H10N2O2
  1297 Tryptophan C11H12N2O2
  1298 Be(II)N2O2 (XEFSEG) (Geo)H16BeC22N2O2
  1299 Imidodicarbonic diamideC2H5N3O2
  1300 HistidineC6H9N3O2
  1301 ArgenineC6H14N4O2
  1302 Ozone (Geo)O3
  1303 OzoneO3
  1304 LiOH.2H2OH5LiO3
  1305 LiOH.2H2O (Geo)H5LiO3
  1306 Li(+)(H2O)3H6LiO3
  1307 Li(+)(H2O)3 (Geo)H6LiO3


ΔHf: -51.6 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
Tryptophan
 HR=PW91D H=-51.6
  C     0.06521951 +1  -0.06968437 +1   0.14885985 +1
  C     1.46277686 +1  -0.08383301 +1   0.08097419 +1
  C     2.17036737 +1   1.15793012 +1   0.00943047 +1
  C     1.50671236 +1   2.39281526 +1  -0.00246176 +1
  C     0.12702494 +1   2.36601752 +1   0.06226455 +1
  C    -0.58615635 +1   1.14926147 +1   0.13944848 +1
  N     3.53424813 +1   0.87185356 +1  -0.04148605 +1
  C     2.45391602 +1  -1.12617225 +1   0.07156042 +1
  C     3.69654666 +1  -0.51547846 +1  -0.00239259 +1
  C     2.18238836 +1  -2.57365104 +1   0.14495916 +1
  C     2.25273825 +1  -3.06881751 +1   1.61231113 +1
  C     1.07425317 +1  -2.47480823 +1   2.36840894 +1
  O    -0.09454757 +1  -2.68783004 +1   2.18297906 +1
  O     1.50335969 +1  -1.62111293 +1   3.32477973 +1
  H    -0.48758961 +1  -1.00685649 +1   0.21775660 +1
  H     2.05736833 +1   3.32412267 +1  -0.06005166 +1
  H    -0.43331841 +1   3.30043262 +1   0.05483308 +1
  H    -1.67244012 +1   1.18344699 +1   0.19251684 +1
  H     0.76986662 +1  -1.18818637 +1   3.82880970 +1
  N     2.13528283 +1  -4.52604000 +1   1.76235826 +1
  H     3.21954045 +1  -2.74051610 +1   2.08359007 +1
  H     2.89377910 +1  -5.01711784 +1   1.32139985 +1
  H     1.25457552 +1  -4.88295394 +1   1.42073466 +1
  H     4.26450333 +1   1.54122873 +1  -0.08310487 +1
  H     4.67314186 +1  -0.96045470 +1  -0.03031481 +1
  H     2.90637709 +1  -3.14360767 +1  -0.47283999 +1
  H     1.18185435 +1  -2.80477803 +1  -0.28484218 +1