Opt de Treonina ATras con b3lyp/6-311++g(d,p) corina 12080917093D 1 1.00000 0.00000 CORINA 3.46 0026 05.08.2008 39 40 0 0 0 0 0 0 0 0 0 0 0.9012 3.0171 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 2.7266 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 1.9801 -2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 1.7371 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 3.3301 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 2.9581 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 1.3666 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 4.0940 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 3.4360 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 0.6031 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 1.6932 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 1.0427 -0.0537 B 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 1.9054 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 3.4267 2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 1.2825 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 3.2971 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 4.0503 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 2.0455 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 0.2046 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 3.7848 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 5.1287 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 1.5638 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 4.0201 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -0.3655 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -3.0945 -0.7582 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -4.0761 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -2.9191 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -2.5939 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.1085 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.5858 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -3.2971 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -2.9256 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -4.8052 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -5.0072 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -5.3062 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -5.1767 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -3.0322 1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -3.3365 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -2.7959 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 4 0 0 0 0 2 5 4 0 0 0 0 3 6 4 0 0 0 0 3 7 4 0 0 0 0 3 11 1 0 0 0 0 4 7 4 0 0 0 0 4 12 1 0 0 0 0 5 6 4 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 15 4 0 0 0 0 13 16 4 0 0 0 0 14 17 4 0 0 0 0 14 18 4 0 0 0 0 14 23 1 0 0 0 0 15 18 4 0 0 0 0 15 19 1 0 0 0 0 16 17 4 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 24 29 4 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 39 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 38 1 0 0 0 0 M END $$$$