PSF CHEQ EXT XPLOR 1 !NTITLE 27 !NATOM 1 SYS 1 MOL C1 CALTU -0.121300 12.0100 2 SYS 1 MOL C2 CALTU -0.117000 12.0100 3 SYS 1 MOL C3 CALTU -0.091200 12.0100 4 SYS 1 MOL C4 CALTU -0.120700 12.0100 5 SYS 1 MOL C5 CALTU -0.131000 12.0100 6 SYS 1 MOL C6 CALTU -0.088200 12.0100 7 SYS 1 MOL C7 CLTU 0.602100 12.0100 8 SYS 1 MOL O1 OLTU -0.571100 16.0000 9 SYS 1 MOL C8 CALTU -0.188100 12.0100 10 SYS 1 MOL C9 CALTU 0.202500 12.0100 11 SYS 1 MOL C10 CALTU -0.157800 12.0100 12 SYS 1 MOL C11 CALTU -0.149600 12.0100 13 SYS 1 MOL C12 CALTU 0.114400 12.0100 14 SYS 1 MOL C13 CALTU -0.115800 12.0100 15 SYS 1 MOL C14 CLTU 0.583000 12.0100 16 SYS 1 MOL O2 OLTU -0.496800 16.0000 17 SYS 1 MOL O3 OHLTU -0.458600 16.0000 18 SYS 1 MOL N1 NHLTU -0.842400 14.0100 19 SYS 1 MOL H1 HALTU 0.140900 1.0080 20 SYS 1 MOL H2 HALTU 0.139600 1.0080 21 SYS 1 MOL H3 HALTU 0.158500 1.0080 22 SYS 1 MOL H4 HALTU 0.158600 1.0080 23 SYS 1 MOL H5 HALTU 0.140600 1.0080 24 SYS 1 MOL H6 HALTU 0.140600 1.0080 25 SYS 1 MOL H7 HOLTU 0.413900 1.0080 26 SYS 1 MOL H8 HNLTU 0.427500 1.0080 27 SYS 1 MOL H9 HNLTU 0.427500 1.0080 29 !NBOND: bonds 1 6 1 2 2 3 3 4 4 15 4 5 5 6 5 7 7 8 7 9 9 14 9 10 10 11 10 18 11 12 12 13 13 14 13 17 14 15 15 16 1 19 2 20 3 21 6 22 11 23 12 24 17 25 18 26 18 27 46 !NTHETA: angles 1 6 5 1 2 3 2 1 6 2 3 4 3 4 15 3 4 5 4 15 14 4 15 16 4 5 6 4 5 7 5 4 15 5 7 8 5 7 9 6 5 7 7 9 14 7 9 10 8 7 9 9 14 13 9 14 15 9 10 11 9 10 18 10 9 14 10 11 12 11 10 18 11 12 13 12 13 14 12 13 17 13 14 15 14 13 17 14 15 16 1 6 22 1 2 20 2 1 19 2 3 21 3 2 20 4 3 21 5 6 22 6 1 19 10 11 23 10 18 26 10 18 27 11 12 24 12 11 23 13 12 24 13 17 25 26 18 27 70 !NPHI: dihedrals 1 6 5 4 1 6 5 7 1 2 3 4 2 1 6 5 2 3 4 15 2 3 4 5 6 1 2 3 3 4 15 14 3 4 15 16 3 4 5 6 3 4 5 7 4 15 14 9 4 15 14 13 4 5 7 8 4 5 7 9 5 4 15 14 5 4 15 16 5 7 9 14 5 7 9 10 6 5 4 15 6 5 7 8 6 5 7 9 7 5 4 15 7 9 14 13 7 9 14 15 7 9 10 11 7 9 10 18 8 7 9 14 8 7 9 10 9 14 13 12 9 14 13 17 9 14 15 16 9 10 11 12 10 9 14 13 10 9 14 15 10 11 12 13 11 10 9 14 11 12 13 14 11 12 13 17 12 11 10 18 12 13 14 15 13 14 15 16 14 9 10 18 15 14 13 17 1 2 3 21 2 1 6 22 19 1 2 3 4 3 2 20 4 5 6 22 5 4 3 21 19 1 6 5 6 1 2 20 7 5 6 22 9 10 11 23 9 10 18 26 9 10 18 27 10 11 12 24 11 10 18 26 11 10 18 27 12 13 17 25 13 12 11 23 14 13 12 24 14 13 17 25 15 4 3 21 17 13 12 24 18 10 11 23 19 1 6 22 19 1 2 20 20 2 3 21 23 11 12 24 15 !NIMPHI: impropers 15 3 4 5 7 4 5 6 5 9 7 8 7 10 9 14 9 11 10 18 12 14 13 17 15 9 14 13 4 14 15 16 19 1 6 2 1 3 2 20 2 4 3 21 1 5 6 22 10 12 11 23 11 13 12 24 10 26 18 27 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP NST2 0 2 0 1 !MOLNT 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms