title 3-amino-5-mercapto-1,2,4-triazole lebailg iv.rfl 40 lambda 1.15 lattice 9.8479 12.3833 4.0017 90.0 102.1298 90.0 spacegroup P 21/a 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 .0 molecule 1 7 7 N -1.109 0.520 0.063 1 7 N -1.017 -0.784 0.329 1 6 C 0.338 -1.212 0.255 1 7 N 1.109 -0.129 -0.087 1 6 C 0.179 0.927 -0.188 1 7 N 0.750 -2.518 0.584 1 16 S 0.597 2.518 -0.584 1 params 6 0 360 0 360 0 360 0 1 0 1 0 1 structure 7 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 iv.pcr random anneal 50 0.8 1000 0.001 pattern random anneal 50 0.8 1000 0.001 pattern end