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