0 0 0 leap-generated prep residue AAA.res AAA INT 0 CHANGE NOMIT DU BEG 0.00000 1 DUMM DU M 0.000000 0.000000 0.000000 0.0 2 DUMM DU M 1.000000 0.000000 0.000000 0.0 3 DUMM DU M 1.000000 1.000000 0.000000 0.0 4 C3 CT M 1.457903 2.274217 1.161130 0.018900 5 C5 CT 3 1.991232 3.718876 1.150214 0.005100 6 H7 HC E 1.648676 4.228818 0.254664 0.000000 7 H8 HC E 3.074395 3.709837 1.228142 0.000000 8 H9 HC E 1.576572 4.268549 1.990043 0.000000 9 C2 C B -0.061483 2.387179 1.095321 0.564800 10 H1 H1 E -0.564109 3.029469 2.143373 0.000000 11 O2 O E -0.748693 1.931014 0.237558 -0.593900 12 C4 CT M 1.800759 1.698874 2.538974 0.005100 13 H4 HC E 1.364999 0.709603 2.643148 0.000000 14 H5 HC E 1.471928 2.388552 3.306504 0.000000 IMPROPER C3 O2 C2 H1 DONE STOP