@MOLECULE n-(diaminomethylene)-l-histidine 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5422 -2.7462 0.0286 O.3 1 UNL1111111111 -0.4838 2 OXT 2.5190 -1.7496 0.1963 O.2 1 UNL1111111111 -0.3607 3 ND1 -3.1456 -0.6702 -0.2231 N.ar 1 UNL1111111111 -0.4439 4 N 1.1825 0.8017 -0.4446 N.pl3 1 UNL1111111111 -0.8841 5 NE2 -3.5028 1.3841 0.6196 N.ar 1 UNL1111111111 -0.4112 6 N 2.8012 2.4307 -0.6674 N.pl3 1 UNL1111111111 -1.0076 7 N 3.1156 0.8253 1.0580 N.pl3 1 UNL1111111111 -1.0635 8 CB -0.7274 -0.5464 -0.9388 C.3 1 UNL1111111111 -0.7253 9 CA 0.4856 -0.3693 0.0209 C.3 1 UNL1111111111 0.8045 10 CG -1.9432 0.0372 -0.3387 C.ar 1 UNL1111111111 0.0831 11 CD2 -2.1861 1.3046 0.1917 C.ar 1 UNL1111111111 -0.0861 12 C 1.3245 -1.6411 0.0660 C.2 1 UNL1111111111 0.1061 13 CE1 -4.0726 0.1949 0.3672 C.ar 1 UNL1111111111 -0.0064 14 C 2.3121 1.2775 -0.0063 C.cat 0 ACE0 0.8065 15 HB1 -0.8717 -1.6101 -1.2134 H 1 UNL1 0.3041 16 HB2 -0.4967 -0.0274 -1.9055 H 1 UNL1 0.2657 17 HA 0.1068 -0.2107 1.0785 H 1 UNL1 0.0544 18 HD1 -3.2999 -1.6037 -0.5233 H 1 UNL1 0.4216 19 HD2 -1.5138 2.1364 0.2836 H 1 UNL1 0.1981 20 HE1 -5.0928 -0.0746 0.5701 H 1 UNL1 0.2445 21 H 1.0477 -3.5944 0.1247 H 1 UNL1 0.3998 22 H 2.1733 2.8148 -1.3635 H 1 UNL1 0.4358 23 H 3.2123 3.1394 -0.0866 H 1 UNL1 0.4266 24 H 4.0484 1.1983 1.1196 H 1 UNL1 0.4557 25 H 3.1123 -0.1800 1.1905 H 1 UNL1 0.4663 @BOND 1 1 12 1 2 1 21 1 3 2 12 2 4 3 10 ar 5 3 13 ar 6 3 18 1 7 4 9 1 8 4 14 2 9 5 11 ar 10 5 13 ar 11 6 14 1 12 6 22 1 13 6 23 1 14 7 14 1 15 7 24 1 16 7 25 1 17 8 9 1 18 8 10 1 19 8 15 1 20 8 16 1 21 9 12 1 22 9 17 1 23 10 11 ar 24 11 19 1 25 13 20 1