PSF CHEQ EXT XPLOR 1 !NTITLE 22 !NATOM 1 SYS 1 MOL C1 C3LTU -0.093300 12.0100 2 SYS 1 MOL C2 C3LTU -0.077900 12.0100 3 SYS 1 MOL C3 C3LTU -0.031900 12.0100 4 SYS 1 MOL C4 CALTU -0.112800 12.0100 5 SYS 1 MOL C5 CALTU -0.091900 12.0100 6 SYS 1 MOL C6 CALTU -0.183400 12.0100 7 SYS 1 MOL C7 CALTU 0.120100 12.0100 8 SYS 1 MOL C8 CALTU -0.183400 12.0100 9 SYS 1 MOL C9 CALTU -0.091900 12.0100 10 SYS 1 MOL O1 OHLTU -0.498700 16.0000 11 SYS 1 MOL H1 HCLTU 0.033400 1.0080 12 SYS 1 MOL H2 HCLTU 0.033400 1.0080 13 SYS 1 MOL H3 HCLTU 0.033400 1.0080 14 SYS 1 MOL H4 HCLTU 0.042800 1.0080 15 SYS 1 MOL H5 HCLTU 0.042800 1.0080 16 SYS 1 MOL H6 HCLTU 0.045900 1.0080 17 SYS 1 MOL H7 HCLTU 0.045900 1.0080 18 SYS 1 MOL H8 HALTU 0.133600 1.0080 19 SYS 1 MOL H9 HALTU 0.141100 1.0080 20 SYS 1 MOL H10 HALTU 0.141100 1.0080 21 SYS 1 MOL H11 HALTU 0.133600 1.0080 22 SYS 1 MOL H12 HOLTU 0.418300 1.0080 22 !NBOND: bonds 1 2 2 3 3 4 4 9 4 5 5 6 6 7 7 8 7 10 8 9 1 11 1 12 1 13 2 14 2 15 3 16 3 17 5 18 6 19 8 20 9 21 10 22 37 !NTHETA: angles 1 2 3 2 3 4 3 4 9 3 4 5 4 9 8 4 5 6 5 4 9 5 6 7 6 7 8 6 7 10 7 8 9 8 7 10 1 2 14 1 2 15 2 1 11 2 1 12 2 1 13 2 3 16 2 3 17 3 2 14 3 2 15 4 3 16 4 3 17 4 9 21 4 5 18 5 6 19 6 5 18 7 6 19 7 8 20 7 10 22 8 9 21 9 8 20 11 1 12 11 1 13 12 1 13 14 2 15 16 3 17 50 !NPHI: dihedrals 1 2 3 4 2 3 4 9 2 3 4 5 3 4 9 8 3 4 5 6 4 9 8 7 4 5 6 7 5 4 9 8 5 6 7 8 5 6 7 10 6 5 4 9 6 7 8 9 9 8 7 10 1 2 3 16 1 2 3 17 11 1 2 3 12 1 2 3 13 1 2 3 3 4 9 21 3 4 5 18 4 3 2 14 4 3 2 15 4 9 8 20 4 5 6 19 5 4 3 16 5 4 3 17 5 4 9 21 6 7 8 20 6 7 10 22 7 6 5 18 7 8 9 21 8 7 6 19 8 7 10 22 9 4 3 16 9 4 3 17 9 4 5 18 10 7 6 19 10 7 8 20 11 1 2 14 11 1 2 15 12 1 2 14 12 1 2 15 13 1 2 14 13 1 2 15 14 2 3 16 14 2 3 17 15 2 3 16 15 2 3 17 18 5 6 19 20 8 9 21 6 !NIMPHI: impropers 5 9 4 3 6 8 7 10 4 6 5 18 5 7 6 19 7 9 8 20 4 8 9 21 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms