mirror of
https://github.com/schrodinger/pymol-open-source.git
synced 2026-06-04 20:04:21 +08:00
92 lines
2.9 KiB
Plaintext
92 lines
2.9 KiB
Plaintext
#######################################################################
|
|
#
|
|
# This file contains crystal structure data downloaded from the
|
|
# Cambridge Structural Database (CSD) hosted by the Cambridge
|
|
# Crystallographic Data Centre (CCDC).
|
|
#
|
|
# Full information about CCDC data access policies and citation
|
|
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
|
|
#
|
|
# Audit and citation data items may have been added by the CCDC.
|
|
# Please retain this information to preserve the provenance of
|
|
# this file and to allow appropriate attribution of the data.
|
|
#
|
|
#######################################################################
|
|
|
|
data_CAFINE
|
|
_database_code_CSD CAFINE
|
|
loop_
|
|
_citation_id
|
|
_citation_doi
|
|
_citation_year
|
|
1 10.1107/S0365110X58001286 1958
|
|
_audit_creation_method 'Created from the CSD'
|
|
_audit_update_record
|
|
;
|
|
2015-05-08 downloaded from the CCDC.
|
|
;
|
|
_database_code_NBS 504758
|
|
_chemical_name_common 'Caffeine monohydrate'
|
|
_chemical_formula_moiety 'C8 H10 N4 O2,H2 O1'
|
|
_chemical_name_systematic '1,3,7-Trimethyl-purine-2,6-dione monohydrate'
|
|
_chemical_properties_biological 'stimulant which increases CNS activity'
|
|
_chemical_absolute_configuration unk
|
|
_diffrn_ambient_temperature 295
|
|
_exptl_crystal_density_diffrn 1.447
|
|
#These two values have been output from a single CSD field.
|
|
_refine_ls_R_factor_gt 0.146
|
|
_refine_ls_wR_factor_gt 0.146
|
|
_diffrn_radiation_probe x-ray
|
|
_symmetry_cell_setting monoclinic
|
|
_symmetry_space_group_name_H-M 'P 21/a'
|
|
_symmetry_Int_Tables_number 14
|
|
_space_group_name_Hall '-P 2yab'
|
|
loop_
|
|
_symmetry_equiv_pos_site_id
|
|
_symmetry_equiv_pos_as_xyz
|
|
1 x,y,z
|
|
2 1/2-x,1/2+y,-z
|
|
3 -x,-y,-z
|
|
4 1/2+x,1/2-y,z
|
|
_cell_length_a 14.8(1)
|
|
_cell_length_b 16.7(1)
|
|
_cell_length_c 3.97(3)
|
|
_cell_angle_alpha 90
|
|
_cell_angle_beta 97.0(5)
|
|
_cell_angle_gamma 90
|
|
_cell_volume 973.911
|
|
_cell_formula_units_Z 4
|
|
loop_
|
|
_atom_site_label
|
|
_atom_site_type_symbol
|
|
_atom_site_fract_x
|
|
_atom_site_fract_y
|
|
_atom_site_fract_z
|
|
C1 C 0.24140 0.22250 -0.09980
|
|
C2 C 0.10030 0.25330 0.12950
|
|
C3 C 0.08410 0.17590 0.19440
|
|
C4 C 0.14630 0.11430 0.11550
|
|
C5 C -0.01990 0.25200 0.36380
|
|
C6 C 0.28910 0.08320 -0.12100
|
|
C7 C 0.19590 0.36380 -0.07910
|
|
C8 C -0.04640 0.10530 0.45840
|
|
N1 N 0.21960 0.14150 -0.02650
|
|
N2 N 0.18010 0.27690 -0.01520
|
|
N3 N 0.00200 0.17490 0.33760
|
|
N4 N 0.04030 0.30080 0.24400
|
|
O1 O 0.30630 0.24000 -0.23860
|
|
O2 O 0.13630 0.04040 0.16160
|
|
H1 H -0.08700 0.26100 0.47400
|
|
H2 H -0.01300 0.06200 0.59900
|
|
H3 H -0.06500 0.06300 0.27800
|
|
H4 H -0.10500 0.13700 0.51000
|
|
H5 H 0.26300 0.36200 -0.14300
|
|
H6 H 0.22800 0.39600 0.10500
|
|
H7 H 0.14200 0.37700 -0.21700
|
|
H8 H 0.34800 0.10000 -0.22800
|
|
H9 H 0.30000 0.03300 0.02200
|
|
H10 H 0.25700 0.06000 -0.32400
|
|
O3 O 0.01840 0.47050 0.27050
|
|
|
|
#END
|