title Ranitidine HCl
lebailf ranit.hkl 100
lambda 1.1508
lattice 18.808594  12.980787   7.211260  90. 95.048 90.
spacegroup P 21/n
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 .5 .5
-1 0 0 0 -1 0 0 0 -1 0 0 0
1 0 0 0 -1 0 0 0 1 .5 .5 .5
molecule 0 21 
6    C   1.063111	0.896835	0.006302	1
6    C   0.592957	2.190292	0.006302	1
6    C  -0.843246	2.104629	0.006378	1
6    C  -1.156967	0.765869	0.001663	1
8    O   0.0000	0.00000	 0.00000 	1
6    C  -2.45253	0.037842	0.025055	1
6    C   2.424942	0.338089	-0.014756	1
16   S   3.181534	0.427368	1.65509	1         
6    C   4.630539	-0.652742	1.467636	1
6    C   4.297364	-2.130921	1.634826	1
7    N   5.458893	-2.989136	1.288315	1
6    C   6.440186	-3.282685	2.271194	1
7    N   -3.276657 0.388519	-1.170624	1
6    C  -4.7043	0.050155	-0.976349	1
6    C  -2.731109	-0.170868	-2.426651	1
7    N  7.088654	-4.533066	2.204178	1
6    C   7.192581	-5.258347	0.927566	1
6    C   6.736206	-2.373673	3.268066	1
7    N   7.829178	-2.508866	4.20253	1
8    O   8.028412	-1.64946	5.038528	1
8    O   8.56987	-3.493912	4.138626	1
molecule 1 1
17 Cl	0.0 0.0 0.0	1
params 20
0 360 
0 360
0 360
0 1
0 1
0 1
0 1
0 1
0 1
0 360
0 360 
0 360 
0 360 
0 360 
0 360 
0 360 
0 360 
0 360 
0 360 
0 360 
structure 22
getmol 0
rot_axis 6 13 10 14 15
rot_axis 4 6 11 13 14 15
rot_axis 1 7  12  8  9 10 11 12 16 17 18 19 20 21 
rot_axis 7   8 13  9 10 11 12 16 17 18 19 20 21 
rot_axis  8  9 14 10 11 12 16 17 18 19 20 21 
rot_axis  9 10 15 11 12 16 17 18 19 20 21  
rot_axis 10 11 16 12 16 17 18 19 20 21  
rot_axis 11 12 17 16 17 18 19 20 21  
rot_axis 12 16 18 17
rot_axis 12 18 19 19 20 21
rot_axis 18 19 20 20 21
rot_body_var z 1 
rot_body_var x  2
rot_body_var z  3
putmol 0 0 0 4 5 6
getmol 1
putmol 0 0 0 7 8 9
endstructure
random
anneal 50 .8 100000 .001
fullprofpcr ranit.pcr
pattern
random
anneal 50 .8 100000 .001
pattern
random
anneal 50 .8 200000 .001
pattern
random
anneal 50 .8 200000 .001
pattern
random
anneal 50 .8 500000 .001
pattern
random
anneal 50 .8 500000 .001
pattern
random
anneal 50 .8 1000000 .001
pattern
random
anneal 50 .8 1000000 .001
pattern
end





















