Opt de Histidina adelante con b3lyp/6-311++g(d,p) corina 12080917093D 1 1.00000 0.00000 CORINA 3.46 0026 05.08.2008 42 45 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0005 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.0778 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 3.8381 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.7529 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 3.1331 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1634 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.2021 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 3.6602 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 3.7142 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 4.9164 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 1.0228 -0.0162 B 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 0.8563 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 0.5609 4.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -0.2526 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 1.8145 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 1.6667 3.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.4004 3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -1.0034 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 2.6785 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 2.4178 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -1.2644 4.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.4454 5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -0.2576 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 1.8095 -0.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 2.4090 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.3008 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 1.2715 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 1.8512 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.1618 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -1.0417 -2.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 1.3305 -3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 0.8050 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 0.8576 -4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 2.7690 -3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 3.3127 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 2.8038 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 3.7309 -3.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 4.8513 -3.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 5.7953 -4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 4.6342 -3.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 5.2915 -3.6649 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 12 25 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 30 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 30 1 0 0 0 0 28 32 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 41 4 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 1 0 0 0 0 M END $$$$