@MOLECULE 4-azido-3-iodo-l-phenylalanine 25 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -1.9582 -1.1407 -0.2735 I 1 UNL1 0.0213 2 OXT 2.4503 -0.6149 1.6757 O.3 1 UNL1 -0.5467 3 O 3.9251 -2.0017 0.7343 O.2 1 UNL1 -0.5092 4 N 5.4253 0.2803 -0.1369 N.3 1 UNL1 -0.6295 5 N -2.0827 2.2622 0.1246 N.2 1 UNL1 -0.4332 6 N -2.8775 1.7777 0.9571 N.2 1 UNL1 0.4327 7 N -3.7447 1.5445 1.6506 N.2 1 UNL1 -0.1693 8 C 3.2073 0.5725 -1.1450 C.3 1 UNL1 -0.2951 9 CA 3.9956 0.3798 0.1713 C.3 1 UNL1 0.0128 10 C 1.8006 0.9768 -0.8422 C.ar 1 UNL1 0.0038 11 C 0.8027 0.0071 -0.7393 C.ar 1 UNL1 -0.1392 12 C 1.4905 2.3230 -0.6294 C.ar 1 UNL1 -0.1384 13 C 3.4893 -0.8880 0.8562 C.2 1 UNL1 0.5732 14 C -0.4946 0.3765 -0.3961 C.ar 1 UNL1 -0.1292 15 C 0.2009 2.6954 -0.2809 C.ar 1 UNL1 -0.1405 16 C -0.8045 1.7196 -0.1484 C.ar 1 UNL1 0.1446 17 H 3.7257 1.3466 -1.7572 H 1 UNL1 0.1849 18 H 3.2489 -0.3464 -1.7653 H 1 UNL1 0.1653 19 HA 3.8317 1.2668 0.8446 H 1 UNL1 0.1825 20 H 1.0611 -1.0382 -0.9250 H 1 UNL1 0.1735 21 H 2.2674 3.0830 -0.7246 H 1 UNL1 0.1672 22 H1 5.6441 -0.5253 -0.7065 H 1 UNL1 0.2679 23 H2 6.0002 0.2617 0.6914 H 1 UNL1 0.2618 24 H -0.0489 3.7446 -0.1059 H 1 UNL1 0.1806 25 HXT 2.0854 -1.4089 2.1439 H 1 UNL1 0.3583 @BOND 1 18 8 1 2 17 8 1 3 8 10 1 4 8 9 1 5 20 11 1 6 10 11 ar 7 10 12 ar 8 11 14 ar 9 21 12 1 10 22 4 1 11 12 15 ar 12 14 1 1 13 14 16 ar 14 15 16 ar 15 15 24 1 16 16 5 1 17 4 9 1 18 4 23 1 19 5 6 2 20 9 19 1 21 9 13 1 22 3 13 2 23 13 2 1 24 6 7 2 25 2 25 1