0 0 2 pyridine.prep file PYR.db3 PYR INT 1 CORR NOMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.0000 0.0000 0.0000 0.0000 2 DUMM DU M 1 0 -1 1.0000 0.0000 0.0000 0.0000 3 DUMM DU M 2 1 0 1.0000 90.0000 0.0000 0.0000 4 N1 ND M 3 2 1 1.4000 90.0000 90.0000 -0.5982 5 C2 CG B 4 3 2 1.4000 90.0000 120.0000 0.3478 6 H2 H4 E 5 4 3 1.0900 120.0000 -90.0000 0.0493 7 C3 CA B 5 4 3 1.4000 120.0000 90.0000 -0.3205 8 H3 HA E 7 5 4 1.0900 120.0000 180.0000 0.1415 9 C4 CA B 7 5 4 1.4000 120.0000 0.0000 0.0323 10 H4 HA E 9 7 5 1.0900 120.0000 180.0000 0.1297 11 C5 CA B 9 7 5 1.4000 120.0000 0.0000 -0.3205 12 H5 HA E 11 9 7 1.0900 120.0000 180.0000 0.1415 13 C6 CG S 11 9 7 1.4000 120.0000 0.0000 0.3478 14 H6 H4 E 13 11 9 1.0900 120.0000 180.0000 0.0493 LOOP N1 C6 IMPROPER # improper about c2-h2 and c6-h6 C2 N1 C3 H2 C6 N1 C5 H6 # improper about c2-h2 and c6-h6 N1 C2 H2 C3 N1 C6 H6 C5 # improper about c2-h2 and c6-h6 H2 C2 N1 C3 H6 C6 N1 C5 # improper about c4-h4 # C2 C3 H3 C4 # C3 C4 H4 C5 # C4 C5 H5 C6 # improper about c4-h4 # C3 C5 H4 C4 # C5 C3 H4 C4 # improper about c4-h4 # C3 C5 C4 H4 # C5 C3 C4 H4 # improper about c3-h3 c5-h5 # C3 C2 C4 H3 # C4 C3 C5 H4 # C5 C4 C6 H5 # improper about c3-h3 c5-h5 # C2 C4 C3 H3 # C5 C4 C3 H4 # C6 C4 C5 H5 # ca-ca-ca-ha amber set from phe # CG CE2 CD2 HD2 # C6 C2 C1 H1 N1 C3 C2 H2 # CD2 CZ CE2 HE2 # C1 C3 C2 H2 C2 C4 C3 H3 # CE1 CE2 CZ HZ # C4 C2 C3 H3 C5 C3 C4 H4 # CD1 CZ CE1 HE1 # C5 C3 C4 H4 C6 C4 C5 H5 # CG CE1 CD1 HD1 # C6 C4 C5 H5 N1 C5 C6 H6 # CD1 CD2 CG CB DONE STOP