@MOLECULE l-leucyl-l-leucyl-4-azido-2-nitro-l-phenylalanine 65 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.8979 -0.8776 -2.2667 O.2 2 LEU2 -0.5147 2 O -1.5700 -0.1803 0.5683 O.2 1 LEU1 -0.6207 3 O 5.2101 -0.0766 -0.7838 O.3 3 UNK3 -0.5343 4 O 5.0973 0.4863 -2.9407 O.2 3 UNK3 -0.4972 5 O 3.0533 0.7921 1.8193 O.2 3 UNK3 -0.4313 6 O 1.9747 2.0529 3.1802 O.2 3 UNK3 -0.3646 7 N -0.7684 -2.0217 -0.4745 N.am 2 LEU2 -0.5434 8 N 2.5249 -0.4201 -0.7558 N.am 3 UNK3 -0.5999 9 N -3.5183 -2.7665 -0.5420 N.3 1 LEU1 -0.6398 10 N 2.1558 1.5848 2.0713 N.pl3 3 UNK3 0.6230 11 N -2.4383 2.6372 0.7346 N.2 3 UNK3 -0.4285 12 N -3.0045 2.0438 1.6796 N.2 3 UNK3 0.4609 13 N -3.7155 1.6296 2.4586 N.2 3 UNK3 -0.1750 14 CA 0.6028 -1.7956 -0.0348 C.3 2 LEU2 0.0079 15 CB 1.3353 -3.1227 0.2121 C.3 2 LEU2 -0.3123 16 CG 0.8829 -3.7770 1.5318 C.3 2 LEU2 -0.0485 17 CA -3.1094 -1.3887 -0.8750 C.3 1 LEU1 -0.0301 18 CB -4.1082 -0.2989 -0.4639 C.3 1 LEU1 -0.3423 19 CG -5.4149 -0.3473 -1.2734 C.3 1 LEU1 -0.0548 20 C 1.3268 -1.0017 -1.1418 C.2 2 LEU2 0.5455 21 C -1.7620 -1.1283 -0.1757 C.2 1 LEU1 0.5918 22 CD1 1.3679 -5.2310 1.5691 C.3 2 LEU2 -0.4573 23 CD2 1.4317 -3.0087 2.7381 C.3 2 LEU2 -0.4563 24 C 3.0873 0.6543 -1.5635 C.3 3 UNK3 0.0417 25 C 3.0267 2.0046 -0.7958 C.3 3 UNK3 -0.3224 26 CD1 -5.1835 0.1137 -2.7169 C.3 1 LEU1 -0.4552 27 CD2 -6.4536 0.5579 -0.5984 C.3 1 LEU1 -0.4572 28 C 1.6321 2.2167 -0.3001 C.ar 3 UNK3 0.0292 29 C 4.5472 0.3492 -1.8821 C.2 3 UNK3 0.6059 30 C 1.2258 1.9679 1.0139 C.ar 3 UNK3 -0.0579 31 C 0.6576 2.6296 -1.2226 C.ar 3 UNK3 -0.1401 32 C -0.1132 2.0755 1.4025 C.ar 3 UNK3 -0.1720 33 C -0.6761 2.7430 -0.8670 C.ar 3 UNK3 -0.1221 34 C -1.0674 2.4497 0.4537 C.ar 3 UNK3 0.2056 35 HA 0.5843 -1.1751 0.9081 H 2 LEU2 0.1858 36 HB1 1.1652 -3.8164 -0.6348 H 2 LEU2 0.1545 37 HB2 2.4310 -2.9557 0.2342 H 2 LEU2 0.1622 38 HG -0.2345 -3.7689 1.5742 H 2 LEU2 0.1426 39 HA -2.9347 -1.3364 -1.9863 H 1 LEU1 0.1702 40 HB1 -4.3255 -0.3790 0.6189 H 1 LEU1 0.1565 41 HB2 -3.6340 0.6971 -0.5932 H 1 LEU1 0.1717 42 HG -5.8081 -1.3911 -1.2848 H 1 LEU1 0.1205 43 H -0.9378 -2.8032 -1.0966 H 2 LEU2 0.3354 44 HD11 0.9599 -5.8138 0.7367 H 2 LEU2 0.1417 45 HD12 1.0573 -5.7273 2.4952 H 2 LEU2 0.1438 46 HD13 2.4603 -5.2933 1.5173 H 2 LEU2 0.1466 47 HD21 1.0221 -1.9942 2.7971 H 2 LEU2 0.1454 48 HD22 1.1737 -3.5100 3.6777 H 2 LEU2 0.1466 49 HD23 2.5236 -2.9235 2.7044 H 2 LEU2 0.1494 50 H 2.5263 0.7345 -2.5434 H 3 UNK3 0.2018 51 H 2.8357 -0.4315 0.2136 H 3 UNK3 0.3417 52 H 3.7738 2.0049 0.0295 H 3 UNK3 0.1897 53 H 3.3430 2.8309 -1.4667 H 3 UNK3 0.1715 54 HD11 -4.8082 1.1434 -2.7521 H 1 LEU1 0.1519 55 HD12 -6.1135 0.0864 -3.2950 H 1 LEU1 0.1440 56 HD13 -4.4569 -0.5188 -3.2368 H 1 LEU1 0.1418 57 HD21 -6.1092 1.5977 -0.5536 H 1 LEU1 0.1516 58 HD22 -7.4031 0.5514 -1.1441 H 1 LEU1 0.1446 59 HD23 -6.6631 0.2365 0.4276 H 1 LEU1 0.1456 60 H1 -3.7585 -2.8584 0.4345 H 1 LEU1 0.2574 61 H2 -4.3079 -3.0627 -1.0955 H 1 LEU1 0.2580 62 H 0.9547 2.8411 -2.2525 H 3 UNK3 0.1708 63 H -0.4054 1.8542 2.4319 H 3 UNK3 0.1886 64 H -1.4296 3.0424 -1.5987 H 3 UNK3 0.1802 65 H 6.1588 -0.3038 -0.9550 H 3 UNK3 0.3541 @BOND 1 55 26 1 2 56 26 1 3 4 29 2 4 54 26 1 5 26 19 1 6 50 24 1 7 1 20 2 8 62 31 1 9 39 17 1 10 29 24 1 11 29 3 1 12 64 33 1 13 24 25 1 14 24 8 1 15 53 25 1 16 42 19 1 17 19 27 1 18 19 18 1 19 31 33 ar 20 31 28 ar 21 58 27 1 22 20 8 am 23 20 14 1 24 43 7 1 25 61 9 1 26 65 3 1 27 17 9 1 28 17 18 1 29 17 21 1 30 33 34 ar 31 25 28 1 32 25 52 1 33 8 51 1 34 36 15 1 35 27 57 1 36 27 59 1 37 41 18 1 38 9 60 1 39 7 21 am 40 7 14 1 41 18 40 1 42 28 30 ar 43 21 2 2 44 14 15 1 45 14 35 1 46 15 37 1 47 15 16 1 48 34 11 1 49 34 32 ar 50 11 12 2 51 44 22 1 52 30 32 ar 53 30 10 1 54 32 63 1 55 46 22 1 56 16 22 1 57 16 38 1 58 16 23 1 59 22 45 1 60 12 13 2 61 5 10 2 62 10 6 2 63 49 23 1 64 23 47 1 65 23 48 1