#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009503
loop_
_publ_author_name
'Di Blasio, B.'
'Nastri, F.'
'Saviano, M.'
'Benedetti, E.'
'Crisma, M.'
'Toniolo, C.'
'Johnson, R.L.'
_publ_section_title
;
 Structure of the tripeptide amide
 H-<small>L</small>-Pro-<small>L</small>-Leu-<small>L</small>-Pro-NH₂,
 a dopamine receptor modulating agent
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              250
_journal_page_last               252
_journal_paper_doi               10.1107/S0108270193006808
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H28 N4 O3'
_chemical_formula_weight         324.43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.502(8)
_cell_length_b                   9.682(5)
_cell_length_c                   28.629(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      27
_cell_measurement_theta_min      15
_cell_volume                     1802(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1989
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.6
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   0.672
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1760
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1749
_reflns_number_total             2015
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            vj1000.cif
_cod_data_source_block           vj1000a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between carbon and calcium atoms.

  Andrius Merkys
  2013-10-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~^2^)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1802.2
_cod_database_code               2009503
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N N1 -.0885(5) -.5856(3) .35820(10) .0690(10)
C CA1 -.3094(6) -.5770(3) .36950(10) .0630(10)
C CB1 -.3383(7) -.6560(4) .41520(10) .078(2)
C CG1 -.1320(8) -.6442(4) .43770(10) .087(2)
C CD1 .0171(7) -.6508(5) .39750(10) .0900(10)
C C'1 -.3814(6) -.4278(3) .37440(10) .0620(10)
O O1 -.5645(4) -.4015(3) .38030(10) .1010(10)
N N2 -.2351(4) -.3318(2) .37220(10) .0531(8)
C CA2 -.2784(5) -.1838(3) .37290(10) .0475(9)
C CB2 -.1162(6) -.1066(3) .40110(10) .0590(10)
C CG2 -.1122(6) -.1355(4) .45250(10) .0660(10)
C CD21 .0886(8) -.0757(6) .47340(10) .111(2)
C CD22 -.2997(8) -.0745(5) .47700(10) .101(2)
C C'2 -.2748(5) -.1291(3) .32340(10) .0442(8)
O O2 -.1269(3) -.1528(2) .29760(8) .0601(6)
N N3 -.4319(4) -.0531(2) .30830(9) .0434(6)
C CA3 -.4307(5) .0042(3) .26140(10) .0447(9)
C CB3 -.6556(5) .0546(4) .25550(10) .0620(10)
C CG3 -.7160(5) .0975(4) .30470(10) .0670(10)
C CD3 -.6128(5) -.0109(4) .33560(10) .0590(10)
C C'3 -.2758(4) .1234(3) .25830(10) .0450(8)
O O3 -.2331(4) .1909(2) .29281(8) .0660(8)
N N4 -.2000(5) .1481(3) .21620(10) .0650(10)
H H1 -.0236 -.5528 .3297 7
H H2 -.3928 -.6202 .3447 6
H H3 -.4465 -.6143 .4341 8
H H4 -.3749 -.7507 .4107 8
H H5 -.1196 -.5534 .4535 8
H H6 -.1081 -.7121 .4606 8
H H7 .0480 -.7455 .3910 8
H H8 .1429 -.6042 .4047 8
H H9 -.0932 -.3601 .3701 5
H H10 -.4053 -.1686 .3885 5
H H11 .0182 -.1309 .3883 6
H H12 -.1335 -.0097 .3967 6
H H13 -.1164 -.2333 .4586 6
H H14 .1004 -.0920 .5061 10
H H15 .0972 .0219 .4680 10
H H16 .2086 -.1170 .4585 10
H H17 -.2939 -.0918 .5099 9
H H18 -.4204 -.1088 .4643 9
H H19 -.2961 .0255 .4730 9
H H20 -.3876 -.0617 .2373 4
H H21 -.6665 .1294 .2335 6
H H22 -.7469 -.0177 .2446 6
H H23 -.6590 .1899 .3115 6
H H24 -.8601 .1041 .3091 6
H H25 -.7060 -.0875 .3408 6
H H26 -.5757 .0245 .3657 6
H H27 -.1017 .2213 .2110 9
H H28 -.2412 .0943 .1897 9
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
CA1 N1 CD1 108.3(6) yes
N1 CA1 CB1 106.2(5) yes
N1 CA1 C'1 111.9(5) yes
CB1 CA1 C'1 110.9(6) yes
CA1 CB1 CG1 102.8(6) yes
CB1 CG1 CD1 104.2(7) yes
N1 CD1 CG1 105.5(7) yes
CA1 C'1 O1 120.4(6) yes
CA1 C'1 N2 115.9(6) yes
O1 C'1 N2 123.7(6) yes
C'1 N2 CA2 123.1(5) yes
C'2 N3 CD3 126.6(5) yes
CA3 N3 CD3 112.9(4) yes
N3 CA3 CB3 102.5(4) yes
N3 CA3 C'3 110.1(4) yes
CB3 CA3 C'3 112.0(5) yes
CA3 CB3 CG3 103.3(5) yes
N2 CA2 CB2 110.8(5) yes
N2 CA2 C'2 109.1(4) yes
CB2 CA2 C'2 108.3(5) yes
CA2 CB2 CG2 116.2(5) yes
CB2 CG2 CD21 109.0(6) yes
CB2 CG2 CD22 111.4(6) yes
CD21 CG2 CD22 110.5(7) yes
CA2 C'2 O2 120.5(5) yes
CA2 C'2 N3 119.0(5) yes
O2 C'2 N3 120.5(5) yes
C'2 N3 CA3 120.5(5) yes
CB3 CG3 CD3 103.6(5) yes
N3 CD3 CG3 103.6(5) yes
CA3 C'3 N4 115.7(5) yes
CA3 C'3 O3 120.5(5) yes
N4 C'3 O3 123.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 CA1 1.474(6) yes
N1 CD1 1.462(6) yes
CA1 CB1 1.528(6) yes
CA1 C'1 1.525(5) yes
CB1 CG1 1.493(7) yes
CG1 CD1 1.507(7) yes
CG2 CD21 1.548(7) yes
CG2 CD22 1.526(7) yes
C'2 O2 1.234(4) yes
C'2 N3 1.330(4) yes
N3 CA3 1.453(4) yes
N3 CD3 1.470(4) yes
C'1 O1 1.229(5) yes
C'1 N2 1.331(5) yes
N2 CA2 1.461(4) yes
CA2 CB2 1.525(5) yes
CA2 C'2 1.513(4) yes
CB2 CG2 1.497(5) yes
CA3 CB3 1.551(5) yes
CA3 C'3 1.535(5) yes
CB3 CG3 1.519(6) yes
CG3 CD3 1.528(6) yes
C'3 N4 1.325(4) yes
C'3 O3 1.216(4) yes
