#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/25/2012579.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_2012579
loop_
_publ_author_name
'Seela, Frank'
'Rosemeyer, Helmut'
'Melenewski, Alexander'
'Heithoff, Eva-Maria'
'Eickmeier, Henning'
'Reuter, Hans'
_publ_section_title
;
The \a-D anomer of 5-aza-7-deaza-2'-deoxyguanosine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o142
_journal_page_last               o144
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C10 H13 N5 O4, H2 O'
_chemical_formula_moiety         'C10 H13 N5 O4, H2 O'
_chemical_formula_sum            'C10 H15 N5 O5'
_chemical_formula_weight         285.27
_chemical_name_common
9-(2-deoxy-\a-D-ribofuranosyl)-5-aza-7-deazaguanine
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.460(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5397(14)
_cell_length_b                   7.1025(14)
_cell_length_c                   10.7187(16)
_cell_measurement_temperature    293(2)
_cell_volume                     620.17(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.528
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 .1546(3) .1286(4) -.0719(2) .0425(6) Uani d U 1 . . N
C2 .2080(3) .3054(4) -.0367(2) .0344(6) Uani d U 1 . . C
N2 .1206(3) .4459(3) -.1047(2) .0444(6) Uani d DU 1 . . N
H21 .020(3) .431(6) -.166(2) .056(2) Uiso d D 1 . . H
H22 .153(4) .566(3) -.078(3) .056(2) Uiso d D 1 . . H
N3 .3440(2) .3536(3) .06279(18) .0347(5) Uani d U 1 . . N
C4 .4222(3) .2059(4) .1264(2) .0325(5) Uani d U 1 . . C
N5 .3758(3) .0247(4) .0987(2) .0378(5) Uani d U 1 . . N
C6 .2350(4) -.0188(4) -.0050(3) .0449(7) Uani d U 1 . . C
O6 .1970(4) -.1842(4) -.0267(3) .0720(8) Uani d U 1 . . O
C7 .4833(3) -.0936(5) .1890(3) .0475(7) Uani d U 1 . . C
H7 .4781 -.2242 .1924 .056(2) Uiso calc R 1 . . H
C8 .5944(4) .0170(5) .2691(3) .0443(7) Uani d U 1 . . C
H8 .6815 -.0234 .3392 .056(2) Uiso calc R 1 . . H
N9 .5586(3) .2050(4) .2305(2) .0363(5) Uani d U 1 . . N
C1' .6423(3) .3777(4) .2885(2) .0380(6) Uani d U 1 . . C
H1' .6271 .4721 .2192 .056(2) Uiso calc R 1 . . H
C2' .8259(3) .3554(5) .3562(2) .0413(6) Uani d U 1 . . C
H2'1 .8690 .2465 .3228 .056(2) Uiso calc R 1 . . H
H2'2 .8855 .4665 .3437 .056(2) Uiso calc R 1 . . H
C3' .8386(3) .3295(5) .4995(2) .0417(6) Uani d U 1 . . C
H3'1 .9418 .3820 .5557 .056(2) Uiso calc R 1 . . H
O3' .8285(3) .1340(4) .52308(19) .0593(6) Uani d DU 1 . . O
H3'2 .818(3) .130(6) .598(2) .056(2) Uiso d D 1 . . H
C4' .6928(3) .4404(5) .5133(2) .0383(6) Uani d U 1 . . C
H4' .6442 .3742 .5729 .056(2) Uiso calc R 1 . . H
O4' .57465(19) .4487(4) .38377(17) .0487(6) Uani d U 1 . . O
C5' .7331(3) .6406(5) .5601(2) .0442(6) Uani d U 1 . . C
H5'2 .7961 .7017 .5098 .056(2) Uiso calc R 1 . . H
H5'3 .6329 .7118 .5494 .056(2) Uiso calc R 1 . . H
O5' .8264(3) .6324(3) .69483(19) .0497(5) Uani d DU 1 . . O
H5'1 .834(4) .744(3) .720(3) .056(2) Uiso d D 1 . . H
O1 .8449(2) .0247(4) .76920(17) .0511(6) Uani d D 1 . . O
H11 .930(2) .048(6) .824(2) .056(2) Uiso d D 1 . . H
H12 .777(2) .034(6) .807(2) .056(2) Uiso d D 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 .0456(12) .0329(12) .0430(11) -.0037(11) .0040(9) -.0101(11)
C2 .0389(12) .0313(14) .0315(12) -.0056(12) .0085(10) -.0060(11)
N2 .0435(11) .0362(13) .0409(11) -.0014(12) -.0064(9) -.0021(11)
N3 .0388(10) .0282(11) .0325(9) -.0033(9) .0040(8) -.0011(9)
C4 .0351(11) .0297(13) .0322(11) -.0028(11) .0091(9) -.0024(11)
N5 .0439(11) .0289(12) .0402(10) -.0001(10) .0118(8) -.0021(10)
C6 .0508(15) .0313(15) .0520(15) -.0050(13) .0145(12) -.0106(13)
O6 .0814(16) .0278(12) .0904(18) -.0108(12) .0010(14) -.0160(12)
C7 .0563(15) .0311(15) .0557(15) .0080(14) .0174(13) .0049(13)
C8 .0474(14) .0379(16) .0434(14) .0090(14) .0073(11) .0082(13)
N9 .0385(11) .0329(12) .0345(10) .0033(11) .0065(8) .0036(9)
C1' .0357(11) .0354(15) .0390(12) -.0015(11) .0051(9) .0024(11)
C2' .0326(11) .0525(17) .0373(11) .0014(13) .0082(9) .0018(13)
C3' .0376(11) .0460(16) .0360(12) .0083(14) .0028(9) .0005(13)
O3' .0909(16) .0474(13) .0354(10) .0232(14) .0128(9) .0070(11)
C4' .0356(11) .0410(15) .0374(11) -.0018(13) .0093(9) -.0025(12)
O4' .0309(8) .0581(15) .0493(10) .0079(10) .0001(7) -.0145(11)
C5' .0389(12) .0419(15) .0459(13) .0022(13) .0039(10) -.0027(14)
O5' .0559(11) .0421(11) .0431(10) -.0024(11) .0026(8) -.0084(10)
O1 .0489(10) .0640(15) .0369(9) -.0104(12) .0075(7) -.0031(11)
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 C6 . 1.337(4) yes
N1 C2 . 1.350(4) yes
C2 N2 . 1.326(4) yes
C2 N3 . 1.364(3) yes
N2 H21 . .914(18) no
N2 H22 . .914(18) no
N3 C4 . 1.318(4) yes
C4 N9 . 1.349(3) yes
C4 N5 . 1.354(4) yes
N5 C7 . 1.397(4) yes
N5 C6 . 1.406(3) yes
C6 O6 . 1.222(4) yes
C7 C8 . 1.329(5) yes
C7 H7 . .9300 no
C8 N9 . 1.404(4) yes
C8 H8 . .9300 no
N9 C1' . 1.461(4) yes
C1' O4' . 1.408(3) yes
C1' C2' . 1.525(3) yes
C1' H1' . .9800 no
C2' C3' . 1.518(3) yes
C2' H2'1 . .9700 no
C2' H2'2 . .9700 no
C3' O3' . 1.419(4) yes
C3' C4' . 1.518(4) yes
C3' H3'1 . .9800 no
O3' H3'2 . .83(2) no
C4' O4' . 1.452(3) yes
C4' C5' . 1.513(4) yes
C4' H4' . .9800 no
C5' O5' . 1.426(3) yes
C5' H5'2 . .9700 no
C5' H5'3 . .9700 no
O5' H5'1 . .83(2) no
O1 H11 . .802(14) no
O1 H12 . .802(14) no