title 3-aminoquinoline
lebailf iii.hkl 40
lambda 1.15
lattice 12.7300 7.7438 7.6473 90.0 90.0 90.0
spacegroup P 21 21 21
symm 4 (+ means no inversion, - would include inversion)
1 0 0 0 1 0 0 0 1 0 0 0
-1 0 0 0 -1 0 0 0 1 .5 .0 .5
-1 0 0  0 1 0 0 0 -1 0 0.5 0.5
1 0 0  0 -1 0 0 0 -1 0.5 0.5 0
molecule 1 11
6 C	-2.832	-0.342	0.062    1
6 C	-2.420	-1.687	-0.085  1 
6 C	-1.088	-2.011	-0.154   1
6 C	-0.093	-0.985	-0.076   1
6 C	-0.516	0.370	0.073   1
6 C	-1.902	0.665	0.140   1
7 N	1.249	-1.317	-0.146  1
6 C	2.139	-0.353	-0.074  1
6 C	1.816	1.057	0.075   1
6 C	0.469	1.390	0.154   1 
7 N	2.832	2.011	0.047   1
params 6
0 360 
0 360
0 360
0 1
0 1
0 1
structure 11
getmol 1
rot_body_var z  1 
rot_body_var x  2
rot_body_var z  3
putmol 0 0 0 4 5 6
endstructure
random
anneal 50 0.8 1000 0.001
pattern
fullprofpcr iii.pcr
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
random
anneal 50 0.8 1000 0.001
pattern
end
