title 2-amino-4,5-dimethoxyacetophenone lebailf i.hkl 40 lambda 1.15 lattice 13.003 6.8701 11.5197 90.00 108.3307 90.00 spacegroup P 21/n symm -2 (+ 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 molecule 1 14 6 C 0.080 1.192 -0.198 1.0 6 C -1.150 0.758 0.280 1.0 6 C -1.324 -0.611 0.609 1.0 6 C -0.271 -1.503 0.457 1.0 6 C 0.996 -1.060 -0.019 1.0 6 C 1.162 0.314 -0.357 1.0 6 C 2.429 0.846 -0.884 1.0 6 C 2.686 2.309 -0.679 1.0 8 O 3.265 0.148 -1.481 1.0 7 N 2.039 -1.960 -0.065 1.0 8 O -2.581 -0.963 1.046 1.0 8 O -2.133 1.703 0.529 1.0 6 C -2.751 -2.309 1.481 1.0 6 C -3.265 1.598 -0.334 1.0 params 9 0 360 0 360 0 360 0 1 0 1 0 1 0 360 0 360 0 360 structure 14 getmol 1 rot_body_var z 1 rot_body_var x 2 rot_body_var z 3 rot_axis 6 7 7 8 9 rot_axis 3 11 8 13 rot_axis 2 12 9 14 putmol 0 0 0 4 5 6 endstructure algorithm 2 1 random anneal 50 0.8 250 0.001 pattern random anneal 50 0.8 250 0.001 pattern random anneal 50 0.8 250 0.001 pattern fullprofpcr i.pcr end