@MOLECULE 2-iodohistidine 20 20 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -2.8944 -0.3515 -0.0623 I 1 UNL1 0.1211 2 O 5.3151 -1.2269 -0.9140 O.3 1 UNL1 -0.5635 3 OXT 5.2111 -0.4975 1.1949 O.2 1 UNL1 -0.4903 4 N 0.1118 -0.1742 0.5552 N.ar 1 UNL1 -0.3668 5 N 3.5105 0.9115 -1.3223 N.3 1 UNL1 -0.6329 6 N -0.7378 1.7933 -0.1539 N.ar 1 UNL1 -0.3500 7 C 2.5498 0.4032 0.9011 C.3 1 UNL1 -0.2864 8 CA 3.3051 -0.1573 -0.3254 C.3 1 UNL1 -0.0009 9 C 1.1643 0.7526 0.5436 C.ar 1 UNL1 0.0017 10 C 0.6148 1.9619 0.1053 C.ar 1 UNL1 -0.0826 11 C 4.6949 -0.6011 0.1176 C.2 1 UNL1 0.6329 12 C -1.0196 0.5152 0.1239 C.ar 1 UNL1 0.0878 13 H 6.2418 -1.5068 -0.7128 H 1 UNL1 0.3580 14 H 0.1789 -1.1248 0.8447 H 1 UNL1 0.3215 15 H1 2.6572 1.4258 -1.4854 H 1 UNL1 0.2681 16 H2 3.8679 0.5497 -2.1946 H 1 UNL1 0.2687 17 H 3.0920 1.3070 1.2810 H 1 UNL1 0.2037 18 H 2.6008 -0.3182 1.7451 H 1 UNL1 0.1744 19 HA 2.7603 -1.0473 -0.7390 H 1 UNL1 0.1430 20 H 1.0858 2.9184 -0.0277 H 1 UNL1 0.1924 @BOND 1 16 5 1 2 15 5 1 3 5 8 1 4 2 13 1 5 2 11 1 6 19 8 1 7 8 11 1 8 8 7 1 9 6 10 ar 10 6 12 ar 11 1 12 1 12 20 10 1 13 10 9 ar 14 11 3 2 15 12 4 ar 16 9 4 ar 17 9 7 1 18 4 14 1 19 7 17 1 20 7 18 1