@MOLECULE n-[(benzyloxy)carbonyl]-d-phenylalanyl-d-valine 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2726 1.3844 1.6245 O.2 1 UNL1111111111111 -0.5180 2 O 5.1464 0.0668 0.7050 O.3 1 UNL1111111111111 -0.5609 3 OXT 5.9702 2.0776 1.1928 O.2 1 UNL1111111111111 -0.4984 4 O -2.6331 0.5342 -0.0790 O.3 1 UNL1111111111111 -0.4093 5 O -0.9283 0.6229 -1.6021 O.2 1 UNL1111111111111 -0.5643 6 N 2.7897 0.7990 0.0405 N.am 1 UNL1111111111111 -0.5780 7 N -0.6483 -0.3269 0.4860 N.am 1 UNL1111111111111 -0.5704 8 CB 3.8989 2.8164 -0.9148 C.3 1 UNL1111111111111 -0.0817 9 CA 3.6840 1.9094 0.3310 C.3 1 UNL1111111111111 0.0076 10 CA 0.7736 -0.5812 0.2793 C.3 1 UNL1111111111111 0.0309 11 CB 1.2525 -1.7759 1.1332 C.3 1 UNL1111111111111 -0.3103 12 C 1.6062 0.6433 0.7271 C.2 1 UNL1111111111111 0.5417 13 CG1 2.5548 3.4045 -1.3435 C.3 1 UNL1111111111111 -0.4512 14 CG2 4.5481 2.0521 -2.0704 C.3 1 UNL1111111111111 -0.4575 15 C 5.0492 1.4171 0.7971 C.2 1 UNL1111111111111 0.6020 16 CG 0.9084 -3.0746 0.4728 C.ar 1 UNL1111111111111 0.0104 17 CD1 -0.3262 -3.6752 0.7217 C.ar 1 UNL1111111111111 -0.1529 18 CD2 1.8217 -3.6887 -0.3871 C.ar 1 UNL1111111111111 -0.1712 19 C -1.3512 0.3298 -0.5048 C.2 0 ACE0 0.7196 20 CE1 -0.6436 -4.8885 0.1169 C.ar 1 UNL1 -0.1398 21 CE2 1.4978 -4.8995 -0.9955 C.ar 1 UNL1 -0.1392 22 CZ 0.2663 -5.5013 -0.7424 C.ar 1 UNL1 -0.1588 23 C -3.4985 1.1328 -1.0614 C.3 1 UNL1 -0.0168 24 C -4.8389 1.1691 -0.3921 C.ar 1 UNL1 -0.0422 25 C -5.7331 0.1103 -0.5590 C.ar 1 UNL1 -0.1334 26 C -5.1991 2.2677 0.3884 C.ar 1 UNL1 -0.1304 27 C -7.0008 0.1713 0.0162 C.ar 1 UNL1 -0.1562 28 C -6.4694 2.3307 0.9576 C.ar 1 UNL1 -0.1549 29 C -7.3741 1.2883 0.7629 C.ar 1 UNL1 -0.1376 30 HB 4.5840 3.6497 -0.6053 H 1 UNL1 0.1540 31 HA 3.2421 2.5338 1.1696 H 1 UNL1 0.2052 32 HA 0.9365 -0.7960 -0.8160 H 1 UNL1 0.1850 33 H 3.0821 0.1696 -0.6891 H 1 UNL1 0.3234 34 HB1 0.8227 -1.7200 2.1549 H 1 UNL1 0.1702 35 HB2 2.3513 -1.7031 1.2938 H 1 UNL1 0.1720 36 HG11 2.6763 4.1232 -2.1587 H 1 UNL1 0.1483 37 HG12 2.0522 3.9209 -0.5168 H 1 UNL1 0.1541 38 HG13 1.8634 2.6269 -1.6970 H 1 UNL1 0.1630 39 HG21 3.9170 1.2347 -2.4332 H 1 UNL1 0.1485 40 HG22 4.7206 2.7169 -2.9268 H 1 UNL1 0.1542 41 HG23 5.5212 1.6307 -1.7895 H 1 UNL1 0.1476 42 H -1.0043 -0.3679 1.4296 H 1 UNL1 0.3319 43 HD1 -1.0447 -3.1942 1.3838 H 1 UNL1 0.1565 44 HD2 2.7864 -3.2263 -0.5824 H 1 UNL1 0.1502 45 HE1 -1.6065 -5.3552 0.3144 H 1 UNL1 0.1489 46 HE2 2.2065 -5.3765 -1.6687 H 1 UNL1 0.1466 47 H 5.9972 -0.2930 1.0542 H 1 UNL1 0.3551 48 HZ 0.0155 -6.4486 -1.2140 H 1 UNL1 0.1488 49 H -3.1018 2.1375 -1.3074 H 1 UNL1 0.1472 50 H -3.4899 0.5110 -1.9773 H 1 UNL1 0.1480 51 H -5.4404 -0.7649 -1.1372 H 1 UNL1 0.1551 52 H -4.4858 3.0783 0.5534 H 1 UNL1 0.1577 53 H -7.6995 -0.6517 -0.1183 H 1 UNL1 0.1497 54 H -6.7543 3.1937 1.5562 H 1 UNL1 0.1507 55 H -8.3706 1.3452 1.1969 H 1 UNL1 0.1490 @BOND 1 1 12 2 2 2 15 1 3 2 47 1 4 3 15 2 5 4 19 1 6 4 23 1 7 5 19 2 8 6 9 1 9 6 12 am 10 6 33 1 11 7 10 1 12 7 19 am 13 7 42 1 14 8 9 1 15 8 13 1 16 8 14 1 17 8 30 1 18 9 15 1 19 9 31 1 20 10 11 1 21 10 12 1 22 10 32 1 23 11 16 1 24 11 34 1 25 11 35 1 26 13 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 14 41 1 32 16 17 ar 33 16 18 ar 34 17 20 ar 35 17 43 1 36 18 21 ar 37 18 44 1 38 20 22 ar 39 20 45 1 40 21 22 ar 41 21 46 1 42 22 48 1 43 23 24 1 44 23 49 1 45 23 50 1 46 24 25 ar 47 24 26 ar 48 25 27 ar 49 25 51 1 50 26 28 ar 51 26 52 1 52 27 29 ar 53 27 53 1 54 28 29 ar 55 28 54 1 56 29 55 1