@MOLECULE n-[(benzyloxy)carbonyl]-l-histidyl-n-methyl-l-phenylalanyl-l-tyrosine 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 CD1 -2.0786 -4.0011 1.1433 C.ar 1 HIS1111111111 -0.1192 2 CE1 -0.7473 -4.1223 1.5227 C.ar 1 HIS1111111111 -0.2795 3 CZ 0.2268 -3.5223 0.7175 C.ar 1 HIS1111111111 0.3121 4 OH 1.5010 -3.5859 1.1666 O.3 1 HIS1111111111 -0.5080 5 CE2 -0.0961 -2.8974 -0.4927 C.ar 1 HIS1111111111 -0.2840 6 CD2 -1.4300 -2.8194 -0.8661 C.ar 1 HIS1111111111 -0.0844 7 CG -2.4304 -3.3179 -0.0253 C.ar 1 HIS1111111111 -0.0736 8 CB -3.8831 -3.1338 -0.3378 C.3 1 HIS1111111111 -0.2954 9 CA -4.2121 -1.8207 -1.0832 C.3 1 HIS1111111111 0.0471 10 C -5.6905 -1.5118 -0.8437 C.2 1 HIS1111111111 0.6019 11 O -6.4386 -2.3912 -1.5630 O.3 1 HIS1111111111 -0.5794 12 OXT -6.2071 -0.6832 -0.1491 O.2 1 HIS1111111111 -0.4826 13 N -3.4172 -0.6906 -0.6277 N.am 1 HIS1111111111 -0.5931 14 C -3.1594 0.3489 -1.4990 C.2 1 HIS1111111111 0.5709 15 O -3.6444 0.3782 -2.6087 O.2 1 HIS1111111111 -0.5317 16 CA -2.2551 1.4424 -0.9014 C.3 1 HIS1111111111 -0.0020 17 CB -3.1541 2.6433 -0.5236 C.3 1 HIS1111111111 -0.3139 18 CG -2.4514 3.4890 0.4909 C.ar 1 HIS1111111111 -0.0014 19 CD1 -1.6540 4.5619 0.0901 C.ar 1 HIS1111111111 -0.1688 20 CE1 -0.9537 5.3030 1.0395 C.ar 1 HIS1111111111 -0.1452 21 CZ -1.0529 4.9796 2.3912 C.ar 1 HIS1111111111 -0.1601 22 CE2 -1.8592 3.9158 2.7940 C.ar 1 HIS1111111111 -0.1433 23 CD2 -2.5578 3.1710 1.8477 C.ar 1 HIS1111111111 -0.1579 24 N -1.1929 1.7556 -1.8508 N.am 1 HIS1111111111 -0.4481 25 C -1.5720 2.5130 -3.0546 C.3 0 UNK0 -0.2358 26 C 0.1355 1.8531 -1.4797 C.2 1 HIS1 0.5354 27 O 0.8930 2.5674 -2.1123 O.2 1 HIS1 -0.5369 28 CA 0.7099 0.9143 -0.3956 C.3 1 HIS1 0.0326 29 CB 0.4330 1.4422 1.0311 C.3 1 HIS1 -0.2960 30 CG -0.0106 0.3372 1.9080 C.ar 1 HIS1 0.0655 31 CD2 0.7387 -0.3884 2.8355 C.ar 1 HIS1 -0.1158 32 NE2 -0.1348 -1.3131 3.4075 N.ar 1 HIS1 -0.3369 33 CE1 -1.3763 -1.1432 2.7977 C.ar 1 HIS1 0.1001 34 ND1 -1.3161 -0.1523 1.8939 N.ar 1 HIS1 -0.4476 35 N 2.1604 0.8689 -0.6277 N.am 1 HIS1 -0.5665 36 C 2.8621 -0.2801 -0.4111 C.2 0 UNK0 0.7553 37 O 2.4317 -1.3185 0.0557 O.2 0 UNK0 -0.6551 38 O 4.1684 -0.0968 -0.7622 O.3 0 UNK0 -0.4075 39 C 5.0188 -1.2314 -0.5190 C.3 0 UNK0 -0.0160 40 C 6.4065 -0.6711 -0.5197 C.ar 0 UNK0 -0.0356 41 C 6.6615 0.5623 0.0805 C.ar 0 UNK0 -0.1356 42 C 7.9582 1.0721 0.0911 C.ar 0 UNK0 -0.1466 43 C 8.9978 0.3490 -0.4913 C.ar 0 UNK0 -0.1480 44 C 8.7404 -0.8838 -1.0893 C.ar 0 UNK0 -0.1430 45 C 7.4445 -1.3945 -1.1086 C.ar 0 UNK0 -0.1591 46 HD1 -2.8530 -4.4421 1.7697 H 1 HIS1 0.1471 47 HE1 -0.4534 -4.6604 2.4168 H 1 HIS1 0.1662 48 HH 2.0523 -2.8679 0.7479 H 1 HIS1 0.3753 49 HE2 0.6915 -2.4790 -1.1160 H 1 HIS1 0.1793 50 HD2 -1.6929 -2.3495 -1.8152 H 1 HIS1 0.1622 51 HB1 -4.2430 -3.9873 -0.9577 H 1 HIS1 0.1732 52 HB2 -4.4789 -3.1898 0.5992 H 1 HIS1 0.1568 53 HA -4.0615 -1.9597 -2.1976 H 1 HIS1 0.1952 54 H -7.4116 -2.2435 -1.4952 H 1 HIS1 0.3570 55 H -2.9711 -0.7481 0.2853 H 1 HIS1 0.3509 56 HA -1.7952 1.0506 0.0545 H 1 HIS1 0.2038 57 HB1 -3.4403 3.2259 -1.4213 H 1 HIS1 0.1694 58 HB2 -4.1213 2.2677 -0.1191 H 1 HIS1 0.1776 59 HD1 -1.5685 4.8173 -0.9644 H 1 HIS1 0.1554 60 HE1 -0.3265 6.1341 0.7230 H 1 HIS1 0.1499 61 HZ -0.5041 5.5573 3.1312 H 1 HIS1 0.1483 62 HE2 -1.9397 3.6630 3.8490 H 1 HIS1 0.1473 63 HD2 -3.1734 2.3284 2.1643 H 1 HIS1 0.1658 64 H -1.6099 3.5985 -2.8731 H 0 UNK0 0.1346 65 H -0.8245 2.3348 -3.8514 H 0 UNK0 0.1630 66 H -2.5516 2.1628 -3.4320 H 0 UNK0 0.1778 67 HA 0.2693 -0.1184 -0.5171 H 1 HIS1 0.1944 68 HB1 1.3456 1.9280 1.4441 H 1 HIS1 0.1798 69 HB2 -0.3203 2.2643 1.0199 H 1 HIS1 0.1881 70 HD2 1.7724 -0.3226 3.1020 H 1 HIS1 0.1820 71 HE1 -2.2461 -1.7314 3.0329 H 1 HIS1 0.1870 72 H 2.5704 1.6559 -1.1367 H 1 HIS1 0.3576 73 H 4.7648 -1.7004 0.4538 H 0 UNK0 0.1573 74 H 4.8291 -1.9550 -1.3340 H 0 UNK0 0.1472 75 H 5.8467 1.1275 0.5324 H 0 UNK0 0.1628 76 H 8.1582 2.0363 0.5540 H 0 UNK0 0.1504 77 H 10.0105 0.7469 -0.4809 H 0 UNK0 0.1499 78 H 9.5526 -1.4466 -1.5458 H 0 UNK0 0.1501 79 H 7.2472 -2.3534 -1.5834 H 0 UNK0 0.1533 80 HE2 0.1302 -2.0451 4.0282 H 1 HIS1 0.3169 @BOND 1 1 2 ar 2 1 7 ar 3 1 46 1 4 2 3 ar 5 2 47 1 6 3 4 1 7 3 5 ar 8 4 48 1 9 5 49 1 10 6 5 ar 11 6 50 1 12 7 6 ar 13 8 7 1 14 8 51 1 15 8 52 1 16 9 8 1 17 9 53 1 18 10 9 1 19 10 11 1 20 11 54 1 21 12 10 2 22 13 9 1 23 13 55 1 24 14 13 am 25 14 15 2 26 16 14 1 27 16 24 1 28 16 56 1 29 17 16 1 30 17 57 1 31 17 58 1 32 18 17 1 33 19 18 ar 34 19 59 1 35 20 19 ar 36 20 60 1 37 21 20 ar 38 21 22 ar 39 21 61 1 40 22 23 ar 41 22 62 1 42 23 18 ar 43 23 63 1 44 24 25 1 45 24 26 am 46 25 64 1 47 25 65 1 48 25 66 1 49 26 28 1 50 27 26 2 51 28 29 1 52 28 67 1 53 29 30 1 54 29 68 1 55 29 69 1 56 30 31 ar 57 31 32 ar 58 31 70 1 59 32 80 1 60 33 32 ar 61 33 71 1 62 34 30 ar 63 34 33 ar 64 35 28 1 65 35 72 1 66 36 35 am 67 36 37 2 68 38 36 1 69 39 38 1 70 39 73 1 71 39 74 1 72 40 39 1 73 40 41 ar 74 41 75 1 75 42 41 ar 76 42 76 1 77 43 42 ar 78 43 77 1 79 44 43 ar 80 44 45 ar 81 44 78 1 82 45 40 ar 83 45 79 1