0 0 2 This is a remark line molecule.res QNC XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N1 nb M 3 2 1 1.540 111.208 180.000 -0.59848 5 C8A ca S 4 3 2 1.337 56.715 -5.955 0.47358 6 C4A ca B 5 4 3 1.402 118.769 160.967 0.06360 7 C4 ca B 6 5 4 1.398 119.940 -0.091 -0.13727 8 C3 ca S 7 6 5 1.396 119.425 0.125 -0.24170 9 H3 ha E 8 7 6 1.090 120.479 -179.748 0.14936 10 H4 ha E 7 6 5 1.090 120.278 -179.888 0.15895 11 C5 ca B 6 5 4 1.394 119.338 179.662 -0.23984 12 C6 ca B 11 6 5 1.401 119.102 -0.089 -0.16794 13 C7 ca B 12 11 6 1.400 121.073 -0.012 -0.10616 14 C8 ca S 13 12 11 1.391 119.913 0.002 -0.29925 15 H8 ha E 14 13 12 1.090 120.533 -179.879 0.15907 16 H7 ha E 13 12 11 1.090 120.040 -179.969 0.14837 17 H6 ha E 12 11 6 1.090 119.481 -179.999 0.14967 18 H5 ha E 11 6 5 1.090 120.468 179.894 0.15992 19 C2 ca M 4 3 2 1.359 164.419 89.843 0.25778 20 C c M 19 4 3 1.399 118.124 98.832 0.69849 21 O o E 20 19 4 1.235 125.343 -172.074 -0.62815 LOOP C8 C8A C2 C3 IMPROPER C8 C4A C8A N1 C5 C8A C4A C4 C4A C3 C4 H4 C2 C4 C3 H3 C6 C4A C5 H5 C5 C7 C6 H6 C6 C8 C7 H7 C7 C8A C8 H8 C C3 C2 N1 +M C2 C O DONE STOP