Ticket #17514: output.cif

File output.cif, 1.7 KB (added by chimerax-bug-report@…, 7 months ago)

Added by email2trac

Line 
1data_model
2
3#
4_cell.entry_id model
5_cell.length_a 250.000
6_cell.length_b 250.000
7_cell.length_c 250.000
8_cell.angle_alpha 90.000
9_cell.angle_beta 90.000
10_cell.angle_gamma 90.000
11
12#
13_symmetry.entry_id model
14_symmetry.space_group_name_H-M 'P 1'
15
16#
17loop_
18_atom_site.group_PDB
19_atom_site.id
20_atom_site.type_symbol
21_atom_site.label_atom_id
22_atom_site.label_alt_id
23_atom_site.label_comp_id
24_atom_site.label_asym_id
25_atom_site.label_entity_id
26_atom_site.label_seq_id
27_atom_site.Cartn_x
28_atom_site.Cartn_y
29_atom_site.Cartn_z
30_atom_site.occupancy
31_atom_site.B_iso_or_equiv
32_atom_site.pdbx_PDB_model_num
33ATOM 1 CL COM . COM A 1 0 146.0 146.4 41.2 0.00 0.00 1
34ATOM 2 CL b . COM A 1 0 145.4 147.8 41.1 0.00 0.00 1
35ATOM 3 CL c . COM A 1 0 144.3 146.0 41.5 0.00 0.00 1
36ATOM 4 CL d . COM A 1 0 147.1 147.7 40.8 0.00 0.00 1
37ATOM 5 CL p . COM A 1 0 147.3 147.3 41.9 0.00 0.00 1
38ATOM 6 CL q . COM A 1 0 145.2 145.2 42.1 0.00 0.00 1
39ATOM 7 CL m . COM A 1 0 145.7 145.6 40.7 0.00 0.00 1
40ATOM 8 CL r . COM A 1 0 146.4 147.2 41.7 0.00 0.00 1
41
42#
43loop_
44_struct_conn.id
45_struct_conn.conn_type_id
46_struct_conn.ptnr1_label_asym_id
47_struct_conn.ptnr1_label_seq_id
48_struct_conn.ptnr1_label_comp_id
49_struct_conn.ptnr1_label_atom_id
50_struct_conn.ptnr2_label_asym_id
51_struct_conn.ptnr2_label_seq_id
52_struct_conn.ptnr2_label_comp_id
53_struct_conn.ptnr2_label_atom_id
54conn1 covalent A 0 COM COM A 0 COM b
55conn2 covalent A 0 COM COM A 0 COM c
56conn3 covalent A 0 COM COM A 0 COM d
57conn4 covalent A 0 COM COM A 0 COM p
58conn5 covalent A 0 COM COM A 0 COM q
59conn6 covalent A 0 COM COM A 0 COM m
60conn7 covalent A 0 COM COM A 0 COM r