PSF 3 !NTITLE REMARKS original generated structure x-plor psf file REMARKS topology toluene.top REMARKS segment TOL { first NONE; last NONE; auto angles dihedrals } 15 !NATOM 1 TOL 1786 TOL C2 C145 -0.115000 12.0110 0 2 TOL 1786 TOL H2 H146 0.115000 1.0080 0 3 TOL 1786 TOL C1 C145 -0.115000 12.0110 0 4 TOL 1786 TOL C7 C149 -0.065000 12.0110 0 5 TOL 1786 TOL C6 C145 -0.115000 12.0110 0 6 TOL 1786 TOL H6 H146 0.115000 1.0080 0 7 TOL 1786 TOL C5 C145 -0.115000 12.0110 0 8 TOL 1786 TOL H5 H146 0.115000 1.0080 0 9 TOL 1786 TOL C4 C145 -0.115000 12.0110 0 10 TOL 1786 TOL H4 H146 0.115000 1.0080 0 11 TOL 1786 TOL C3 C145 -0.115000 12.0110 0 12 TOL 1786 TOL H3 H146 0.115000 1.0080 0 13 TOL 1786 TOL H71 H140 0.060000 1.0080 0 14 TOL 1786 TOL H73 H140 0.060000 1.0080 0 15 TOL 1786 TOL H72 H140 0.060000 1.0080 0 15 !NBOND: bonds 1 2 1 3 1 11 3 4 3 5 4 13 4 14 4 15 5 6 5 7 7 8 7 9 9 10 9 11 11 12 24 !NTHETA: angles 1 11 12 1 11 9 1 3 5 1 3 4 2 1 11 2 1 3 3 5 7 3 5 6 3 4 15 3 4 14 3 4 13 3 1 11 4 3 5 5 7 9 5 7 8 6 5 7 7 9 11 7 9 10 8 7 9 9 11 12 10 9 11 13 4 15 13 4 14 14 4 15 30 !NPHI: dihedrals 1 11 9 7 1 11 9 10 1 3 4 13 1 3 4 14 1 3 4 15 1 3 5 6 1 3 5 7 2 1 3 4 2 1 3 5 2 1 11 9 2 1 11 12 3 5 7 8 3 5 7 9 3 1 11 9 3 1 11 12 4 3 1 11 4 3 5 6 4 3 5 7 5 7 9 10 5 7 9 11 5 3 1 11 5 3 4 13 5 3 4 14 5 3 4 15 6 5 7 8 6 5 7 9 7 9 11 12 8 7 9 10 8 7 9 11 10 9 11 12 6 !NIMPHI: impropers 2 1 3 11 4 3 1 5 6 5 7 3 8 7 9 5 10 9 11 7 12 11 1 9 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP 0 0 0