data_2004947 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1583 _journal_page_last 1585 _publ_section_title ; [D-Ala^2^,D-Leu^5^]-Enkephalin Hydrochloride ; _chemical_formula_moiety 'C29 H40 N5 O7 + , Cl - , C4 H8 O' _chemical_formula_sum 'C33 H48 Cl N5 O8' _chemical_formula_weight 678.22 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' _symmetry_space_group_name_H-M 'P 21' _cell_length_a 14.498(5) _cell_length_b 9.263(3) _cell_length_c 14.703(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.16(2) _cell_angle_gamma 90.00 _cell_volume 1922.7(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.171 _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 Cl1 1 .0082(2) .3878(3) .92339(13) .0693(7) N1 1 -0.1244(5) .6554(7) .9318(4) .066(2) H1A 1 -.0931(5) .7337(7) .9567(4) .079 H1B 1 -0.1742(5) .6815(7) .8873(4) .079 H1C 1 -.0863(5) .5998(7) .9071(4) .079 C1A 1 -0.1572(6) .5737(10) 1.0052(5) .059(2) H1AA 1 -0.1022(6) .5430(10) 1.0534(5) .065 O1 1 -0.2500(4) .4397(6) .8779(4) .076(2) C1B 1 -0.2242(6) .6676(10) 1.0511(5) .069(3) H1B1 1 -0.1974(6) .7634(10) 1.0643(5) .075 H1B2 1 -0.2853(6) .6774(10) 1.0080(5) .075 C1G 1 -0.2370(6) .5992(10) 1.1405(6) .069(3) C1D1 1 -0.1640(6) .5986(10) 1.2197(5) .061(3) H1D1 1 -0.1068(6) .6421(10) 1.2174(5) .067 C1E1 1 -0.1736(6) .5358(11) 1.3013(6) .068(3) H1E1 1 -0.1235(6) .5389(11) 1.3537(6) .075 C1Z 1 -0.2545(7) .4698(10) 1.3064(6) .065(3) C1E2 1 -0.3325(7) .4719(13) 1.2284(6) .083(3) H1E2 1 -0.3904(7) .4313(13) 1.2313(6) .091 C1D2 1 -0.3189(7) .5374(12) 1.1468(5) .079(3) H1D2 1 -0.3690(7) .5381(12) 1.0945(5) .087 O1Z 1 -0.2709(4) .4046(9) 1.3854(4) .094(2) H1Z 1 -0.2238(4) .4126(9) 1.4282(4) .112 N2 1 -0.2090(6) .3282(8) 1.0172(4) .074(2) H2 1 -0.1716(6) .3291(8) 1.0717(4) .082 C2A 1 -0.2724(8) .2009(11) .9871(6) .095(4) H2A 1 -0.3345(8) .2382(11) .9549(6) .104 C2' 1 -0.2373(9) .1080(12) .9197(6) .100(4) O2 1 -0.2839(7) .0037(11) .8822(6) .184(4) C1' 1 -0.2103(7) .4411(10) .9592(6) .073(3) C2B 1 -0.2865(9) .1138(13) 1.0688(6) .127(5) H2B1 1 -0.3090(9) .1755(13) 1.1115(6) .152 H2B2 1 -0.2273(9) .0712(13) 1.0999(6) .152 H2B3 1 -0.3321(9) .0391(13) 1.0473(6) .152 N3 1 -0.1515(6) .1317(8) .9003(4) .072(2) H3 1 -0.1172(6) .1984(8) .9319(4) .079 C3A 1 -0.1123(7) .0579(10) .8332(5) .073(3) H3A1 1 -0.1423(7) -.0360(10) .8219(5) .080 H3A2 1 -.0455(7) .0420(10) .8596(5) .080 C3' 1 -0.1225(7) .1329(11) .7420(6) .070(3) O3 1 -.0840(5) .0870(7) .6819(4) .084(2) N4 1 -0.1731(5) .2551(7) .7279(4) .062(2) H4 1 -0.1913(5) .2937(7) .7740(4) .069 C4A 1 -0.1986(6) .3254(10) .6354(5) .063(3) H4A 1 -0.2078(6) .2495(10) .5877(5) .070 C4' 1 -0.1234(7) .4290(10) .6162(5) .069(3) O4 1 -0.1324(5) .4663(9) .5353(4) .102(2) C4B 1 -0.2905(6) .4054(12) .6249(6) .072(3) H4B1 1 -0.2997(6) .4663(12) .5698(6) .079 H4B2 1 -0.2864(6) .4679(12) .6786(6) .079 C4G 1 -0.3764(7) .3073(11) .6162(6) .068(3) C4D1 1 -0.4221(8) .2922(13) .6877(7) .098(4) H4D1 1 -0.4000(8) .3429(13) .7430(7) .108 C4E1 1 -0.4989(8) .2050(15) .6797(8) .111(4) H4E1 1 -0.5298(8) .1998(15) .7285(8) .122 C4Z 1 -0.5307(9) .1259(15) .6019(8) .122(5) H4Z 1 -0.5824(9) .0645(15) .5969(8) .134 C4E2 1 -0.4853(9) .1381(16) .5305(7) .116(5) H4E2 1 -0.5073(9) .0865(16) .4756(7) .128 C4D2 1 -0.4070(8) .2262(11) .5390(7) .086(3) H4D2 1 -0.3749(8) .2297(11) .4909(7) .094 N5 1 -.0552(6) .4757(8) .6835(5) .071(2) H5 1 -.0520(6) .4458(8) .7395(5) .078 C5A 1 .0156(2) .5770(7) .6663(5) .066(3) C5' 1 -.0020(8) .7213(11) .7126(6) .092(4) O6 1 -.0279(6) .8220(8) .6508(4) .102(3) H6 1 -.0369(6) .8972(8) .6770(4) .123 O5 1 .0147(9) .7402(9) .7941(5) .179(5) C5B .526(11) .1227(2) .5688(6) .7000(6) .088(7) H5B1 .526(11) .1399(2) .5532(6) .7670(6) .105 H5B2 .526(11) .1516(2) .6581(6) .6860(6) .105 C5G .526(11) .1564(3) .4433(7) .6493(3) .098(8) H5G .526(11) .1178(3) .3576(7) .6532(3) .118 C5D1 .526(11) .151(2) .481(3) .5476(6) .23(2) H5D1 .526(11) .086(2) .501(3) .5170(6) .296 H5D2 .526(11) .174(2) .402(3) .5173(6) .296 H5D3 .526(11) .189(2) .565(3) .5443(6) .296 C5D2 .526(11) .2594(4) .413(2) .6955(14) .112(9) H5D4 .526(11) .2646(4) .388(2) .7599(14) .146 H5D5 .526(11) .2968(4) .498(2) .6918(14) .146 H5D6 .526(11) .2820(4) .334(2) .6641(14) .146 C5B' .474(11) .1081(2) .4952(8) .6990(6) .047(6) H5B3 .474(11) .1255(2) .4998(8) .7667(6) .057 H5B4 .474(11) .0965(2) .3946(8) .6820(6) .057 C5G' .474(11) .1928(3) .5451(10) .6624(3) .119(10) H5G' .474(11) .2041(3) .6436(10) .6868(3) .143 C5D3 .474(11) .2872(6) .4701(18) .6987(18) .116(11) H5D7 .474(11) .2992(6) .4620(18) .7654(18) .150 H5D8 .474(11) .3368(6) .5254(18) .6818(18) .150 H5D9 .474(11) .2853(6) .3755(18) .6716(18) .150 C5D4 .474(11) .1629(6) .5667(8) .5574(3) .116(11) H5DX .474(11) .2164(6) .5979(8) .5342(3) .151 H5DY .474(11) .1140(6) .6385(8) .5435(3) .151 H5DZ .474(11) .1394(6) .4772(8) .5280(3) .151 O1S 1 -0.2514(6) .7352(8) .7659(3) .145(4) C1S 1 -0.3032(6) .8623(8) .6185(3) .246(11) H1S1 1 -0.2379(6) .8531(8) .6158(3) .320 H1S2 1 -0.3192(6) .9627(8) .6201(3) .320 H1S3 1 -0.3426(6) .8179(8) .5644(3) .320 C2S 1 -0.3198(10) .7835(17) .7117(10) .138(6) C3S 1 -0.4149(12) .783(2) .7315(12) .185(8) H3S1 1 -0.4338(12) .883(2) .7367(12) .240 H3S2 1 -0.4585(12) .742(2) .6779(12) .240 C4S 1 -0.4264(18) .710(2) .8103(12) .263(13) H4S1 1 -0.4911(18) .718(2) .8152(12) .341 H4S2 1 -0.3857(18) .752(2) .8647(12) .341 H4S3 1 -0.4105(18) .610(2) .8056(12) .341