#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008305
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  422
_journal_page_last  424
_publ_section_title
;
A \b-turn retro-enantiomeric analogue of achatin-I,
H--D-Asp-[\gCONH]-D-Ala--L-Phe--Gly--OH
;
loop_
_publ_author_name
  'Doi, Mitsunobu'
  'Asano, Akiko'
  'Ishida, Toshimasa'
  'Minakata, Hiroyuki'
  'Nomoto, Kyosuke'
_chemical_name_common  d[gamma]afg
_chemical_formula_sum  'C18 H24 N4 O7'
_chemical_formula_weight  408.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  16.517(3)
_cell_length_b  23.533(5)
_cell_length_c  5.1124(6)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1987.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.365
_diffrn_ambient_temperature  290(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.68425(18) 0.42509(13) 0.7996(6) 0.0397(7) Uani d . 1 . . N
  H1A 0.7104 0.4026 0.6880 0.060 Uiso calc R 1 . . H
  H1B 0.6735 0.4060 0.9457 0.060 Uiso calc R 1 . . H
  H1C 0.7150 0.4551 0.8371 0.060 Uiso calc R 1 . . H
  C1A 0.6075(2) 0.44451(13) 0.6798(7) 0.0355(8) Uani d . 1 . . C
  H1A1 0.5804 0.4684 0.8100 0.043 Uiso calc R 1 . . H
  C1 0.6276(3) 0.48277(16) 0.4482(9) 0.0485(9) Uani d . 1 . . C
  O1 0.5691(2) 0.49758(12) 0.3116(6) 0.0630(8) Uani d . 1 . . O
  O1T 0.6979(2) 0.4967(2) 0.4160(10) 0.1127(18) Uani d . 1 . . O
  C1B 0.5510(2) 0.39616(14) 0.6205(7) 0.0382(8) Uani d . 1 . . C
  H1B1 0.5011 0.4116 0.5501 0.046 Uiso calc R 1 . . H
  H1B2 0.5378 0.3770 0.7830 0.046 Uiso calc R 1 . . H
  C1G 0.58391(19) 0.35297(14) 0.4302(7) 0.0323(7) Uani d . 1 . . C
  O1G 0.64027(15) 0.36431(10) 0.2798(5) 0.0438(6) Uani d . 1 . . O
  N2 0.54964(16) 0.30177(11) 0.4327(6) 0.0351(6) Uani d . 1 . . N
  H2 0.5084 0.2957 0.5315 0.042 Uiso calc R 1 . . H
  C2A 0.5808(2) 0.25612(14) 0.2715(7) 0.0349(7) Uani d . 1 . . C
  H2A 0.5768 0.2668 0.0867 0.042 Uiso calc R 1 . . H
  C2B 0.5330(2) 0.20154(15) 0.3193(8) 0.0466(9) Uani d . 1 . . C
  H2B1 0.5416 0.1890 0.4958 0.070 Uiso calc R 1 . . H
  H2B2 0.5511 0.1727 0.2000 0.070 Uiso calc R 1 . . H
  H2B3 0.4764 0.2086 0.2921 0.070 Uiso calc R 1 . . H
  C2 0.66792(19) 0.24476(13) 0.3403(6) 0.0312(7) Uani d . 1 . . C
  O2 0.69186(14) 0.24396(11) 0.5696(4) 0.0414(6) Uani d . 1 . . O
  N3 0.71702(15) 0.23284(11) 0.1402(5) 0.0304(6) Uani d . 1 . . N
  H3 0.7001 0.2390 -0.0163 0.037 Uiso calc R 1 . . H
  C3A 0.79753(19) 0.20996(14) 0.1758(6) 0.0325(7) Uani d . 1 . . C
  H3A 0.7986 0.1931 0.3510 0.039 Uiso calc R 1 . . H
  C3B 0.8134(2) 0.16153(14) -0.0162(7) 0.0393(8) Uani d . 1 . . C
  H3B1 0.8121 0.1761 -0.1937 0.047 Uiso calc R 1 . . H
  H3B2 0.8667 0.1458 0.0155 0.047 Uiso calc R 1 . . H
  C3G 0.7506(2) 0.11554(15) 0.0135(8) 0.0427(9) Uani d . 1 . . C
  C3D1 0.6855(3) 0.11237(18) -0.1489(10) 0.0581(11) Uani d . 1 . . C
  H3D1 0.6820 0.1369 -0.2913 0.070 Uiso calc R 1 . . H
  C3D2 0.7554(4) 0.07776(19) 0.2180(10) 0.0713(14) Uani d . 1 . . C
  H3D2 0.8000 0.0788 0.3292 0.086 Uiso calc R 1 . . H
  C3Z 0.6290(4) 0.0367(2) 0.0966(16) 0.093(2) Uani d . 1 . . C
  H3Z 0.5878 0.0105 0.1255 0.112 Uiso calc R 1 . . H
  C3E2 0.6948(5) 0.0382(2) 0.2604(13) 0.098(2) Uani d . 1 . . C
  H3E2 0.6987 0.0128 0.3992 0.118 Uiso calc R 1 . . H
  C3E1 0.6239(3) 0.0731(2) -0.1057(14) 0.0801(18) Uani d . 1 . . C
  H3E1 0.5792 0.0721 -0.2165 0.096 Uiso calc R 1 . . H
  C3 0.86397(19) 0.25466(14) 0.1712(6) 0.0329(7) Uani d . 1 . . C
  O3 0.93539(14) 0.24043(11) 0.1858(6) 0.0503(7) Uani d . 1 . . O
  N4 0.83959(18) 0.30852(11) 0.1559(6) 0.0404(7) Uani d . 1 . . N
  H4 0.7889 0.3148 0.1299 0.048 Uiso calc R 1 . . H
  C4A 0.8928(2) 0.35708(15) 0.1801(7) 0.0421(8) Uani d . 1 . . C
  H4A1 0.8836 0.3827 0.0344 0.050 Uiso calc R 1 . . H
  H4A2 0.9486 0.3443 0.1716 0.050 Uiso calc R 1 . . H
  C4 0.8798(2) 0.38829(14) 0.4296(7) 0.0354(8) Uani d . 1 . . C
  O4 0.82748(17) 0.37608(12) 0.5858(6) 0.0545(7) Uani d . 1 . . O
  O4T 0.93213(18) 0.42983(11) 0.4585(6) 0.0549(8) Uani d . 1 . . O
  H4T 0.9186 0.4498 0.5825 0.082 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1 0.0462(16) 0.0412(15) 0.0316(15) -0.0078(13) -0.0035(13) 0.0018(13)
  C1A 0.0435(18) 0.0269(15) 0.0363(18) 0.0029(13) 0.0056(15) -0.0005(14)
  C1 0.057(2) 0.0341(19) 0.054(2) -0.0020(18) 0.007(2) 0.0102(17)
  O1 0.0747(19) 0.0546(17) 0.0597(18) 0.0005(15) -0.0085(17) 0.0221(16)
  O1T 0.072(2) 0.118(3) 0.147(4) -0.040(2) -0.010(3) 0.090(3)
  C1B 0.0403(18) 0.0324(17) 0.042(2) -0.0012(14) 0.0070(15) 0.0003(15)
  C1G 0.0346(16) 0.0331(16) 0.0293(16) -0.0012(13) -0.0017(14) 0.0063(14)
  O1G 0.0501(14) 0.0388(13) 0.0426(15) -0.0077(11) 0.0144(12) 0.0034(11)
  N2 0.0355(14) 0.0303(14) 0.0396(15) -0.0051(11) 0.0085(13) -0.0051(12)
  C2A 0.0411(17) 0.0338(17) 0.0298(17) -0.0018(14) -0.0041(13) -0.0037(14)
  C2B 0.045(2) 0.0402(19) 0.054(2) -0.0097(16) 0.0042(19) -0.0126(18)
  C2 0.0379(16) 0.0271(15) 0.0285(16) -0.0048(13) 0.0016(13) -0.0004(13)
  O2 0.0487(13) 0.0543(15) 0.0211(12) 0.0036(12) -0.0058(10) -0.0007(11)
  N3 0.0365(14) 0.0367(14) 0.0182(13) 0.0033(11) -0.0020(10) 0.0015(11)
  C3A 0.0383(17) 0.0329(17) 0.0263(16) 0.0054(13) -0.0010(14) 0.0012(14)
  C3B 0.0450(19) 0.0356(18) 0.0374(19) 0.0058(15) 0.0022(15) -0.0054(14)
  C3G 0.053(2) 0.0337(18) 0.042(2) 0.0023(16) 0.0010(17) -0.0058(15)
  C3D1 0.064(3) 0.043(2) 0.068(3) 0.0005(19) -0.017(2) -0.012(2)
  C3D2 0.103(4) 0.046(2) 0.065(3) -0.019(2) -0.016(3) 0.005(2)
  C3Z 0.100(4) 0.061(3) 0.119(6) -0.032(3) 0.039(4) -0.022(4)
  C3E2 0.157(6) 0.059(3) 0.079(4) -0.038(4) 0.003(4) 0.012(3)
  C3E1 0.058(3) 0.056(3) 0.127(5) 0.000(2) -0.012(3) -0.034(3)
  C3 0.0372(17) 0.0369(17) 0.0246(15) 0.0005(14) -0.0040(14) -0.0009(14)
  O3 0.0361(13) 0.0476(14) 0.0673(17) 0.0045(11) -0.0100(13) -0.0025(14)
  N4 0.0438(16) 0.0294(14) 0.0479(17) 0.0004(12) -0.0032(14) -0.0014(13)
  C4A 0.054(2) 0.0345(17) 0.0380(19) -0.0053(15) 0.0002(16) 0.0000(17)
  C4 0.0416(18) 0.0296(16) 0.0351(18) 0.0007(14) 0.0018(16) 0.0030(14)
  O4 0.0578(16) 0.0559(16) 0.0497(17) -0.0040(13) 0.0085(14) -0.0090(13)
  O4T 0.0784(19) 0.0390(14) 0.0472(16) -0.0154(14) 0.0119(15) -0.0126(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C1A . 1.479(4) ?
  C1A C1B . 1.503(5) ?
  C1A C1 . 1.524(5) ?
  C1 O1T . 1.217(5) ?
  C1 O1 . 1.242(5) ?
  C1B C1G . 1.509(5) ?
  C1G O1G . 1.237(4) ?
  C1G N2 . 1.331(4) ?
  N2 C2A . 1.448(4) ?
  C2A C2 . 1.505(5) ?
  C2A C2B . 1.527(5) ?
  C2 O2 . 1.237(4) ?
  C2 N3 . 1.335(4) ?
  N3 C3A . 1.446(4) ?
  C3A C3 . 1.520(5) ?
  C3A C3B . 1.527(5) ?
  C3B C3G . 1.507(5) ?
  C3G C3D1 . 1.361(6) ?
  C3G C3D2 . 1.375(6) ?
  C3D1 C3E1 . 1.392(7) ?
  C3D2 C3E2 . 1.384(8) ?
  C3Z C3E1 . 1.346(9) ?
  C3Z C3E2 . 1.373(10) ?
  C3 O3 . 1.229(4) ?
  C3 N4 . 1.332(4) ?
  N4 C4A . 1.447(4) ?
  C4A C4 . 1.488(5) ?
  C4 O4 . 1.211(4) ?
  C4 O4T . 1.314(4) ?