@MOLECULE l-(+)-isoleucine 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.6363 -0.0395 0.1148 C.2 1 ILE111 0.6392 2 CA -0.3536 0.5416 -0.4604 C.3 1 ILE111 -0.0310 3 CB 0.8511 -0.2065 0.1780 C.3 1 ILE111 -0.1313 4 CG1 2.1622 0.2560 -0.4829 C.3 1 ILE111 -0.2613 5 CD1 3.3738 -0.0801 0.3864 C.3 1 ILE111 -0.4369 6 OXT -2.0504 0.0403 1.2395 O.2 1 ILE111 -0.5068 7 O -2.3081 -0.7326 -0.8383 O.3 1 ILE111 -0.5584 8 N -0.4192 1.9820 -0.1692 N.3 1 ILE111 -0.6354 9 HA -0.3373 0.4093 -1.5766 H 1 ILE111 0.1801 10 CG2 0.6693 -1.7163 0.0104 C.3 1 ILE111 -0.4552 11 HG11 2.1421 1.3460 -0.6695 H 1 ILE111 0.1292 12 HG12 2.2696 -0.2142 -1.4796 H 1 ILE111 0.1428 13 HD11 3.4614 -1.1590 0.5596 H 1 ILE111 0.1474 14 HD12 3.3155 0.4059 1.3669 H 1 ILE111 0.1448 15 HD13 4.3055 0.2490 -0.0881 H 1 ILE111 0.1431 16 H -3.1676 -1.1071 -0.5250 H 1 ILE111 0.3531 17 H1 0.3435 2.4908 -0.5843 H 1 ILE111 0.2592 18 H2 -0.4530 2.1727 0.8226 H 1 ILE111 0.2659 19 HB 0.8831 0.0365 1.2683 H 1 ILE111 0.1517 20 HG21 1.5545 -2.2640 0.3558 H 1 ILE111 0.1537 21 HG22 0.5014 -1.9940 -1.0370 H 1 ILE111 0.1533 22 HG23 -0.1821 -2.0923 0.5917 H 1 ILE111 0.1528 @BOND 1 9 2 1 2 12 4 1 3 21 10 1 4 7 16 1 5 7 1 1 6 11 4 1 7 17 8 1 8 4 3 1 9 4 5 1 10 2 8 1 11 2 1 1 12 2 3 1 13 8 18 1 14 15 5 1 15 10 3 1 16 10 20 1 17 10 22 1 18 1 6 2 19 3 19 1 20 5 13 1 21 5 14 1