0 0 2 pyrrole resp charges PYR.db3 PYR INT 1 CORRECT 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 H1 HN M 3 2 1 1.5000 90.0000 90.0000 0.3331 5 N1 NE S 4 3 2 1.0900 90.0000 90.0000 -0.2528 6 C2 CG B 5 4 3 1.3760 128.0000 -90.0000 -0.1637 7 H2 HA E 6 5 4 1.0900 -126.0000 180.0000 0.1735 8 C3 CH B 6 5 4 1.4430 111.5000 180.0000 -0.2129 9 H3 HA E 8 6 5 1.0900 128.0000 180.0000 0.1631 10 C4 CH B 8 6 5 1.3460 106.5000 0.0000 -0.2129 11 H4 HA E 10 8 6 1.0900 125.5000 180.0000 0.1631 12 C5 CG S 10 8 6 1.4430 106.5000 0.0000 -0.1637 13 H5 HA E 12 10 8 1.0900 124.1000 180.0000 0.1735 LOOP EXPLICIT N1 C5 IMPROPER # improper1 about h2 h5 nd-cc-hc-cb N1 C2 H2 C3 N1 C5 H5 C4 # improper1 about h3 h4 cc-cb-hc-cb C2 C3 H3 C4 C5 C4 H4 C3 # improper2 about h1 cc-nd-hn-cc C2 N1 H1 C5 # improper2 about h2 h5 cc-nd-cb-hc C2 N1 C3 H2 C5 N1 C4 H5 # improper2 about h3 h4 cb-cc-cb-hc C3 C2 C4 H3 C4 C5 C3 H4 # improper2 about h1 nd-cc-cc-hd #N1 C2 C5 H1 # improper2 about h1 nd-cc-cc-hd H1 C2 C5 N1 DONE STOP