@MOLECULE n-[(2r)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-l-isoleucyl-l-leucine 67 67 0 0 0 SMALL GASTEIGER @ATOM 1 CA -1.0253 0.4023 0.4804 C.3 1 ILE1111111111 -0.0068 2 CB -1.0977 1.9384 0.6991 C.3 1 ILE1111111111 -0.1006 3 CG1 -2.2547 2.3327 1.6320 C.3 1 ILE1111111111 -0.2808 4 CD1 -2.2004 1.6295 2.9871 C.3 1 ILE1111111111 -0.4432 5 C 1.3159 -0.3337 0.6567 C.2 0 UNK0 0.5658 6 C -2.1370 -0.1028 -0.4446 C.2 1 ILE1 0.5645 7 CA -4.5264 -0.5908 -0.7338 C.3 2 LEU2 0.0329 8 CB -5.6921 -1.1447 0.1051 C.3 2 LEU2 -0.3126 9 C 3.3123 1.7623 -0.1886 C.2 0 UNK0 0.5498 10 C 3.0770 0.4850 -0.9578 C.3 0 UNK0 -0.3622 11 C -5.0133 0.6782 -1.4373 C.2 2 LEU2 0.5986 12 CG2 -1.2334 2.6892 -0.6262 C.3 1 ILE1 -0.4626 13 N 0.2509 0.0418 -0.1396 N.am 1 ILE1 -0.6165 14 O -1.9307 -0.4210 -1.5987 O.2 1 ILE1 -0.5443 15 O -4.8283 1.8212 -1.1153 O.2 2 LEU2 -0.5075 16 O 2.8795 4.1104 -0.1031 O.3 0 UNK0 -0.2939 17 CG -5.3305 -2.4498 0.8410 C.3 2 LEU2 -0.0417 18 CD1 -6.4380 -2.7889 1.8475 C.3 2 LEU2 -0.4611 19 CD2 -5.1561 -3.6101 -0.1433 C.3 2 LEU2 -0.4566 20 N 2.7684 2.9029 -0.7991 N.am 0 UNK0 -0.3955 21 O 4.0603 1.8892 0.7568 O.2 0 UNK0 -0.5122 22 C 2.6053 -0.6815 -0.0797 C.3 0 UNK0 -0.1537 23 C 3.6640 -1.0902 0.9587 C.3 0 UNK0 -0.2910 24 O 1.2005 -0.3567 1.8633 O.2 0 UNK0 -0.5199 25 N -3.3923 -0.2415 0.1168 N.am 2 LEU2 -0.5937 26 OXT -5.7480 0.3592 -2.5284 O.3 2 LEU2 -0.5504 27 C 4.9412 -1.5020 0.2947 C.ar 0 UNK0 0.0116 28 C 6.0314 -0.6293 0.2749 C.ar 0 UNK0 -0.1668 29 C 7.2230 -1.0135 -0.3352 C.ar 0 UNK0 -0.1429 30 C 7.3305 -2.2698 -0.9299 C.ar 0 UNK0 -0.1651 31 C 6.2403 -3.1384 -0.9193 C.ar 0 UNK0 -0.1457 32 C 5.0479 -2.7574 -0.3081 C.ar 0 UNK0 -0.1809 33 HA -1.0976 -0.1112 1.4849 H 1 ILE1 0.1911 34 HB -0.1345 2.2339 1.1927 H 1 ILE1 0.1602 35 HG11 -3.2300 2.1691 1.1348 H 1 ILE1 0.1467 36 HG12 -2.2165 3.4308 1.7900 H 1 ILE1 0.1522 37 HD11 -2.9210 2.0707 3.6861 H 1 ILE1 0.1460 38 HD12 -2.4240 0.5600 2.9267 H 1 ILE1 0.1336 39 HD13 -1.2044 1.7248 3.4446 H 1 ILE1 0.1609 40 HA -4.1964 -1.3415 -1.5111 H 2 LEU2 0.2044 41 HB1 -6.0276 -0.3860 0.8396 H 2 LEU2 0.1507 42 HB2 -6.5621 -1.3243 -0.5608 H 2 LEU2 0.1668 43 H 4.0517 0.1998 -1.4327 H 0 UNK0 0.2010 44 H 2.3809 0.6334 -1.8086 H 0 UNK0 0.1633 45 HG21 -1.1221 3.7707 -0.4823 H 1 ILE1 0.1542 46 HG22 -0.4856 2.3725 -1.3594 H 1 ILE1 0.1404 47 HG23 -2.2206 2.5302 -1.0849 H 1 ILE1 0.1660 48 H 0.2533 -0.0255 -1.1482 H 1 ILE1 0.3323 49 H 3.5842 3.9636 0.6069 H 0 UNK0 0.3128 50 HG -4.3730 -2.3028 1.3997 H 2 LEU2 0.1405 51 HD11 -6.2059 -3.7120 2.3915 H 2 LEU2 0.1465 52 HD12 -6.5662 -2.0004 2.5955 H 2 LEU2 0.1425 53 HD13 -7.4052 -2.9422 1.3532 H 2 LEU2 0.1466 54 HD21 -4.3215 -3.4365 -0.8313 H 2 LEU2 0.1498 55 HD22 -4.9489 -4.5477 0.3875 H 2 LEU2 0.1454 56 HD23 -6.0569 -3.7695 -0.7444 H 2 LEU2 0.1459 57 H 1.8447 2.9109 -1.2030 H 0 UNK0 0.3074 58 H 2.4046 -1.5648 -0.7438 H 0 UNK0 0.1676 59 H 3.8321 -0.2497 1.6735 H 0 UNK0 0.1928 60 H 3.2702 -1.9091 1.6006 H 0 UNK0 0.1683 61 H -3.6083 0.1523 1.0246 H 2 LEU2 0.3245 62 HXT -6.0820 1.1468 -3.0258 H 2 LEU2 0.3580 63 H 5.9452 0.3561 0.7398 H 0 UNK0 0.1764 64 H 8.0718 -0.3324 -0.3471 H 0 UNK0 0.1493 65 H 8.2630 -2.5732 -1.3989 H 0 UNK0 0.1477 66 H 6.3214 -4.1164 -1.3879 H 0 UNK0 0.1445 67 H 4.2027 -3.4414 -0.2951 H 0 UNK0 0.1491 @BOND 1 1 2 1 2 1 6 1 3 1 13 1 4 1 33 1 5 2 3 1 6 2 12 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 37 1 12 4 38 1 13 4 39 1 14 5 13 am 15 5 22 1 16 5 24 2 17 6 14 2 18 6 25 am 19 7 8 1 20 7 11 1 21 7 25 1 22 7 40 1 23 8 17 1 24 8 41 1 25 8 42 1 26 9 10 1 27 9 20 am 28 9 21 2 29 10 22 1 30 10 43 1 31 10 44 1 32 11 15 2 33 11 26 1 34 12 45 1 35 12 46 1 36 12 47 1 37 13 48 1 38 16 20 1 39 16 49 1 40 17 18 1 41 17 19 1 42 17 50 1 43 18 51 1 44 18 52 1 45 18 53 1 46 19 54 1 47 19 55 1 48 19 56 1 49 20 57 1 50 22 23 1 51 22 58 1 52 23 27 1 53 23 59 1 54 23 60 1 55 25 61 1 56 26 62 1 57 27 28 ar 58 27 32 ar 59 28 29 ar 60 28 63 1 61 29 30 ar 62 29 64 1 63 30 31 ar 64 30 65 1 65 31 32 ar 66 31 66 1 67 32 67 1