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15_fer_tobacco.cif
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15_fer_tobacco.cif
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data_15_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 40.596554
_cell_length_b 40.596554
_cell_length_c 40.596554
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
X1 C 0.002751 0.937087 0.997400
C2 C 0.976788 0.955266 0.003435
C3 C 0.978045 0.987756 0.004666
C4 C 0.004919 0.006329 0.000824
C5 C 0.032360 0.987362 0.996242
C6 C 0.031399 0.953615 0.994444
N7 N 0.002776 0.039017 0.001021
O8 O 0.947993 0.996747 0.007425
H9 H 0.952870 0.943417 0.006957
H10 H 0.053593 0.939107 0.989714
C11 C 0.057583 0.997363 0.992670
N12 N 0.084408 0.005935 0.993138
H13 H 0.945480 0.972558 0.003632
N14 N 0.979202 0.060521 0.004863
C15 C 0.982971 0.093504 0.001513
X16 C 0.966861 0.124418 0.002055
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03226 . A
X1 C6 0.03321 . A
C2 C3 0.03254 . A
C2 H9 0.02692 . A
C3 C4 0.03289 . A
C3 O8 0.03149 . A
C4 C5 0.03367 . A
C4 N7 0.03276 . A
C5 C6 0.03381 . A
C5 C11 0.02737 . A
C6 H10 0.02693 . A
N7 N14 0.03214 . A
O8 H13 0.02461 . A
C11 N12 0.02817 . A
N14 C15 0.03337 . A
C15 X16 0.03486 . A