data_2004845
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1300
_journal_page_last    	1302
_publ_section_title    	
;
Hippuryl-L-histidyl-L-leucine, a Substrate for
Angiotensin Converting Enzyme
;
_chemical_formula_moiety    	'C21 H27 N5 O5, 5H2 O'
_chemical_formula_sum    	'C21 H37 N5 O10'
_chemical_formula_weight    	519.56
_symmetry_cell_setting    	'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	10.055(2)
_cell_length_b    	14.974(4)
_cell_length_c    	17.825(5)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	2683.8(12)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.286
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O' 1 0.2830(5) -0.0767(3) 0.0235(3) 0.0576(14)
O" 1 0.4149(5) 0.0224(3) -0.0272(3) 0.071(2)
C3' 1 0.3148(6) 0.0015(5) 0.0086(4) 0.042(2)
C3A 1 0.2270(6) 0.0790(4) 0.0370(3) 0.038(2)
H3A 1 0.1743(6) 0.1002(4) -0.0057(3) 0.045
C3B 1 0.3072(6) 0.1570(4) 0.0654(4) 0.044(2)
H3B1 1 0.3691(6) 0.1744(4) 0.0263(4) 0.053
H3B2 1 0.3595(6) 0.1368(4) 0.1079(4) 0.053
C3G 1 0.2305(8) 0.2393(5) 0.0893(5) 0.066(2)
H3G 1 0.1623(8) 0.2213(5) 0.1256(5) 0.079
C3D1 1 0.1635(12) 0.2823(7) 0.0238(7) 0.134(5)
H3D1 1 0.2295(11) 0.3040(54) -0.0106(25) 0.201
H3D2 1 0.1100(74) 0.3313(41) 0.0409(8) 0.201
H3D3 1 0.1080(71) 0.2393(19) -0.0011(32) 0.201
C3D2 1 0.3228(10) 0.3059(6) 0.1268(6) 0.111(4)
H3D4 1 0.3709(56) 0.2768(14) 0.1664(29) 0.167
H3D5 1 0.2716(13) 0.3542(26) 0.1472(37) 0.167
H3D6 1 0.3845(50) 0.3288(38) 0.0905(12) 0.167
N3 1 0.1344(5) 0.0489(3) 0.0942(3) 0.0358(13)
O2 1 -0.0436(4) 0.0267(3) 0.0188(2) 0.0531(13)
C2' 1 0.0085(6) 0.0260(4) 0.0804(3) 0.0323(15)
C2A 1 -0.0646(6) -0.0113(4) 0.1501(3) 0.0344(15)
H2A 1 -0.0455(6) 0.0281(4) 0.1927(3) 0.041
C2B 1 -0.0177(6) -0.1055(4) 0.1704(3) 0.038(2)
H2B1 1 0.0743(6) -0.1021(4) 0.1865(3) 0.045
H2B2 1 -0.0696(6) -0.1263(4) 0.2128(3) 0.045
C2G 1 -0.0274(6) -0.1731(4) 0.1096(3) 0.0356(15)
C2D 1 -0.1134(7) -0.2407(5) 0.0983(4) 0.052(2)
H2D 1 -0.1852(7) -0.2549(5) 0.1289(4) 0.062
N2D 1 0.0617(5) -0.1775(3) 0.0509(3) 0.0436(14)
C2E 1 0.0295(7) -0.2451(5) 0.0077(4) 0.051(2)
H2E 1 0.0753(7) -0.2621(5) -0.0353(4) 0.061
N2E 1 -0.0776(6) -0.2852(4) 0.0342(3) 0.052(2)
N2 1 -0.2067(5) -0.0074(3) 0.1351(2) 0.0348(12)
H2 1 -0.2263 0.0011 0.0936 0.042
O1 1 -0.2633(4) -0.0118(3) 0.2574(2) 0.0458(11)
C1' 1 -0.2949(6) -0.0049(4) 0.1918(3) 0.0348(14)
C1A 1 -0.4379(6) 0.0135(4) 0.1667(4) 0.046(2)
H1A1 1 -0.4570(6) 0.0765(4) 0.1734(4) 0.055
H1A2 1 -0.4460(6) 0.0001(4) 0.1137(4) 0.055
N1 1 -0.5357(5) -0.0386(4) 0.2080(3) 0.0429(14)
O11 1 -0.4565(5) -0.1673(3) 0.1613(3) 0.0596(14)
C11 1 -0.5409(6) -0.1271(5) 0.1992(4) 0.045(2)
C12 1 -0.6547(6) -0.1744(5) 0.2365(4) 0.047(2)
C13 1 -0.7057(7) -0.1470(5) 0.3051(4) 0.058(2)
H13 1 -0.6672(7) -0.0991(5) 0.3303(4) 0.070
C14 1 -0.8145(8) -0.1912(6) 0.3365(5) 0.069(2)
H14 1 -0.8508(8) -0.1719(6) 0.3817(5) 0.083
C15 1 -0.8663(8) -0.2625(6) 0.3003(5) 0.072(2)
H15 1 -0.9373(8) -0.2930(6) 0.3218(5) 0.087
C16 1 -0.8166(8) -0.2912(5) 0.2322(5) 0.070(2)
H16 1 -0.8555(8) -0.3394(5) 0.2077(5) 0.083
C17 1 -0.7086(7) -0.2480(5) 0.2005(4) 0.054(2)
H17 1 -0.6726(7) -0.2682(5) 0.1556(4) 0.065
HN1 1 -0.6075 -0.0060 0.2414 0.065
HN3 1 0.1643 0.0444 0.1542 0.065
HN2D 1 0.1468 -0.1351 0.0423 0.065
HN2E 1 -0.1210 -0.3475 -0.0051 0.065
OW1 1 -0.3909(5) -0.3427(4) 0.1749(4) 0.090(2)
OW2 1 -0.0957(6) -0.0522(4) -0.1183(3) 0.088(2)
OW3 1 0.2120(5) 0.0616(4) 0.2493(3) 0.072(2)
OW4 1 -0.3265(6) -0.0666(4) -0.0074(3) 0.092(2)
OW5 1 -0.0071(5) 0.0173(5) 0.3339(3) 0.093(2)
H1W1 1 -0.4340 -0.2750 0.1660 0.111
H2W1 1 -0.4700 -0.3977 0.1784 0.111
H1W2 1 -0.0848 -0.0069 -0.1587 0.111
H2W2 1 -0.0714 -0.0020 -0.0819 0.111
H1W3 1 0.1396 0.0719 0.2762 0.111
H2W3 1 0.2697 0.1132 0.2696 0.111
H1W4 1 -0.3312 -0.0096 -0.0079 0.111
H2W4 1 -0.2508 -0.1141 -0.0354 0.111
H1W5 1 0.0379 -0.0114 0.3772 0.111
H2W5 1 -0.1098 0.0144 0.3208 0.111