PSF CHEQ EXT XPLOR 1 !NTITLE 28 !NATOM 1 SYS 1 MOL C1 C3LTU -0.092000 12.0100 2 SYS 1 MOL C2 C3LTU -0.080000 12.0100 3 SYS 1 MOL C3 C3LTU -0.078400 12.0100 4 SYS 1 MOL C4 C3LTU -0.078200 12.0100 5 SYS 1 MOL C5 C3LTU -0.077000 12.0100 6 SYS 1 MOL C6 C3LTU -0.075300 12.0100 7 SYS 1 MOL C7 C3LTU -0.181100 12.0100 8 SYS 1 MOL C8 CLTU 0.563700 12.0100 9 SYS 1 MOL O1 OLTU -0.531900 16.0000 10 SYS 1 MOL C9 C3LTU -0.204900 12.0100 11 SYS 1 MOL H1 HCLTU 0.032800 1.0080 12 SYS 1 MOL H2 HCLTU 0.032800 1.0080 13 SYS 1 MOL H3 HCLTU 0.032800 1.0080 14 SYS 1 MOL H4 HCLTU 0.038700 1.0080 15 SYS 1 MOL H5 HCLTU 0.038700 1.0080 16 SYS 1 MOL H6 HCLTU 0.037900 1.0080 17 SYS 1 MOL H7 HCLTU 0.037900 1.0080 18 SYS 1 MOL H8 HCLTU 0.041600 1.0080 19 SYS 1 MOL H9 HCLTU 0.041600 1.0080 20 SYS 1 MOL H10 HCLTU 0.037300 1.0080 21 SYS 1 MOL H11 HCLTU 0.037300 1.0080 22 SYS 1 MOL H12 HCLTU 0.054800 1.0080 23 SYS 1 MOL H13 HCLTU 0.054800 1.0080 24 SYS 1 MOL H14 HCLTU 0.063900 1.0080 25 SYS 1 MOL H15 HCLTU 0.063900 1.0080 26 SYS 1 MOL H16 HCLTU 0.062800 1.0080 27 SYS 1 MOL H17 HCLTU 0.062800 1.0080 28 SYS 1 MOL H18 HCLTU 0.062800 1.0080 27 !NBOND: bonds 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 8 10 1 11 1 12 1 13 2 14 2 15 3 16 3 17 4 18 4 19 5 20 5 21 6 22 6 23 7 24 7 25 10 26 10 27 10 28 51 !NTHETA: angles 1 2 3 2 3 4 3 4 5 4 5 6 5 6 7 6 7 8 7 8 9 7 8 10 9 8 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 3 4 18 3 4 19 4 3 16 4 3 17 4 5 20 4 5 21 5 4 18 5 4 19 5 6 22 5 6 23 6 5 20 6 5 21 6 7 24 6 7 25 7 6 22 7 6 23 8 7 24 8 7 25 8 10 26 8 10 27 8 10 28 11 1 12 11 1 13 12 1 13 14 2 15 16 3 17 18 4 19 20 5 21 22 6 23 24 7 25 26 10 27 26 10 28 27 10 28 66 !NPHI: dihedrals 1 2 3 4 2 3 4 5 3 4 5 6 4 5 6 7 5 6 7 8 6 7 8 9 6 7 8 10 1 2 3 16 1 2 3 17 2 3 4 18 2 3 4 19 11 1 2 3 12 1 2 3 13 1 2 3 3 4 5 20 3 4 5 21 4 3 2 14 4 3 2 15 4 5 6 22 4 5 6 23 5 4 3 16 5 4 3 17 5 6 7 24 5 6 7 25 6 5 4 18 6 5 4 19 7 6 5 20 7 6 5 21 7 8 10 26 7 8 10 27 7 8 10 28 8 7 6 22 8 7 6 23 9 8 7 24 9 8 7 25 9 8 10 26 9 8 10 27 9 8 10 28 10 8 7 24 10 8 7 25 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 16 3 4 18 16 3 4 19 17 3 4 18 17 3 4 19 18 4 5 20 18 4 5 21 19 4 5 20 19 4 5 21 20 5 6 22 20 5 6 23 21 5 6 22 21 5 6 23 22 6 7 24 22 6 7 25 23 6 7 24 23 6 7 25 1 !NIMPHI: impropers 7 10 8 9 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 0 1 0 !NGRP NST2 0 1 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 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms