Accuracy

aa_05_ile-ile r   1359 Ile-ile (Geo)

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    #  Species Formula
  1349 Barbituric acidC4H4N2O3
  1350 AsparagineC4H8N2O3
  1351 GLY-GLYC4H8N2O3
  1352 GlutamineC5H10N2O3
  1353 ALA-ALAC6H12N2O3
  1354 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1355 Pro-pro (Geo)C10H16N2O3
  1356 PRO-PROC10H16N2O3
  1357 Val-val (Geo)C10H20N2O3
  1358 VAL-VALC10H20N2O3
  1359 Ile-ile (Geo) C12H24N2O3
  1360 ILE-ILEC12H24N2O3
  1361 LEU-LEUC12H24N2O3
  1362 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1363 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1364 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1365 2,4,6-Trimethoxy-s-triazineC6H9N3O3
  1366 Li(+)(H2O)4H8LiO4
  1367 Li(+)(H2O)4 (Geo)H8LiO4
  1368 Li(I)(H2O)4(+) (BADTUV10) (Geo)H8LiO4
  1369 Li(I)(H2O)4(+) (BADTUV10)H8LiO4


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
Ile-ile
 <> <><> <><><Phi> <><><> <><><Psi> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51857357 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.46371958 +1  107.2453496 +1    0.0000000 +0     2     1     0
  C     1.37929573 +1  119.7119922 +1 -150.1963930 +1     3     2     1
  C     1.53894966 +1  116.6430936 +1 -176.9645683 +1     4     3     2
  N     1.47152967 +1  109.4255491 +1  124.2103570 +1     5     4     3
  O     1.21372981 +1  120.8540283 +1  177.1682811 +1     4     3     5
  H     1.01087143 +1  111.7785106 +1   66.2525631 +1     6     5     4
  H     1.12006379 +1  111.5195489 +1 -118.8883694 +1     5     4     6
  H     2.18137904 +1   93.3645516 +1 -145.7990338 +1     5     4     9
  H     2.47812411 +1   74.4406197 +1   56.9780645 +1    10     5     4
  H     1.77315452 +1   92.0826835 +1   59.0428921 +1    11    10     5
  H     1.76065956 +1   71.8619590 +1   57.2601457 +1    11    10    12
  H     2.56833727 +1  118.0482574 +1    7.2225880 +1    12    11    10
  H     1.76404428 +1  119.0704091 +1  -29.7612739 +1    14    12    11
  H     2.53457769 +1   90.2465064 +1   82.2591974 +1    15    14    12
  H     1.76823772 +1   90.1527838 +1    0.6655103 +1    16    15    14
  H     1.76579087 +1   59.9619492 +1   64.6964175 +1    17    16    15
  C     1.55610476 +1  110.3233192 +1  121.8105486 +1     2     1     3
  C     1.52793970 +1  111.6808832 +1  -57.4433079 +1    19     2     1
  C     1.53804498 +1  109.4625610 +1  123.9025458 +1    19     2    20
  C     1.52763436 +1  111.4048444 +1  159.9213538 +1    21    19     2
  O     1.20295810 +1  128.0080910 +1  -25.3190497 +1     1     2     3
  H     1.01042364 +1  116.8550320 +1 -177.6505209 +1     3     2     4
  H     1.13236931 +1  109.9967291 +1  119.7340976 +1     2     1    19
  H     1.12119940 +1  106.4012140 +1  117.3817346 +1    19     2    21
  H     1.09546275 +1  111.8268279 +1  -58.3451361 +1    20    19     2
  H     1.09679061 +1  112.1800124 +1  120.6659126 +1    20    19    27
  H     1.09689470 +1  110.9899191 +1  119.7033824 +1    20    19    28
  H     1.10684085 +1  110.3213566 +1  122.6910856 +1    21    19    22
  H     1.10908449 +1  110.1312691 +1  115.7479676 +1    21    19    30
  H     1.09640277 +1  111.5168661 +1  -59.8268431 +1    22    21    19
  H     1.09548904 +1  111.7266563 +1  120.4382642 +1    22    21    32
  H     1.09612629 +1  111.0444262 +1  119.8675013 +1    22    21    33
  H     1.00792479 +1  112.1667164 +1 -122.5684273 +1     6     5     8
  O     1.35367658 +1  110.4797421 +1  179.5156345 +1     1     2    23
  H     0.99069211 +1  113.6726052 +1 -179.8723454 +1    36     1     2
  C     1.11762679 +1   42.4609255 +1   65.3428869 +1    10     5    11
  C     1.09707007 +1   36.6368642 +1  -65.5261719 +1    13    11    10
  C     1.11161465 +1   37.1471397 +1  -30.9306372 +1    15    14    16
  C     1.09541531 +1   36.2106860 +1  -38.2000738 +1    17    16    18