PSF CHEQ EXT XPLOR 1 !NTITLE 30 !NATOM 1 SYS 1 MOL C1 C3LTU -0.095700 12.0100 2 SYS 1 MOL C2 C3LTU 0.135800 12.0100 3 SYS 1 MOL O1 OSLTU -0.482100 16.0000 4 SYS 1 MOL P1 P5LTU 0.842700 30.9700 5 SYS 1 MOL S1 SLTU -0.487300 32.0600 6 SYS 1 MOL O2 OSLTU -0.482100 16.0000 7 SYS 1 MOL C3 C3LTU 0.135800 12.0100 8 SYS 1 MOL C4 C3LTU -0.095700 12.0100 9 SYS 1 MOL S2 SSLTU -0.345000 32.0600 10 SYS 1 MOL C5 C3LTU 0.157300 12.0100 11 SYS 1 MOL S3 SSLTU -0.203300 32.0600 12 SYS 1 MOL C6 C3LTU -0.028300 12.0100 13 SYS 1 MOL C7 C3LTU -0.084000 12.0100 14 SYS 1 MOL H1 HCLTU 0.056800 1.0080 15 SYS 1 MOL H2 HCLTU 0.056800 1.0080 16 SYS 1 MOL H3 HCLTU 0.056800 1.0080 17 SYS 1 MOL H4 H1LTU 0.064200 1.0080 18 SYS 1 MOL H5 H1LTU 0.064200 1.0080 19 SYS 1 MOL H6 H1LTU 0.064200 1.0080 20 SYS 1 MOL H7 H1LTU 0.064200 1.0080 21 SYS 1 MOL H8 HCLTU 0.056800 1.0080 22 SYS 1 MOL H9 HCLTU 0.056800 1.0080 23 SYS 1 MOL H10 HCLTU 0.056800 1.0080 24 SYS 1 MOL H11 H2LTU 0.086300 1.0080 25 SYS 1 MOL H12 H2LTU 0.086300 1.0080 26 SYS 1 MOL H13 H1LTU 0.059100 1.0080 27 SYS 1 MOL H14 H1LTU 0.059100 1.0080 28 SYS 1 MOL H15 HCLTU 0.047900 1.0080 29 SYS 1 MOL H16 HCLTU 0.047900 1.0080 30 SYS 1 MOL H17 HCLTU 0.047900 1.0080 29 !NBOND: bonds 1 2 2 3 3 4 4 5 4 6 4 9 6 7 7 8 9 10 10 11 11 12 12 13 1 14 1 15 1 16 2 17 2 18 7 19 7 20 8 21 8 22 8 23 10 24 10 25 12 26 12 27 13 28 13 29 13 30 52 !NTHETA: angles 1 2 3 2 3 4 3 4 5 3 4 6 3 4 9 4 6 7 4 9 10 5 4 6 5 4 9 6 4 9 6 7 8 9 10 11 10 11 12 11 12 13 1 2 17 1 2 18 2 1 14 2 1 15 2 1 16 3 2 17 3 2 18 6 7 19 6 7 20 7 8 21 7 8 22 7 8 23 8 7 19 8 7 20 9 10 24 9 10 25 11 10 24 11 10 25 11 12 26 11 12 27 12 13 28 12 13 29 12 13 30 13 12 26 13 12 27 14 1 15 14 1 16 15 1 16 17 2 18 19 7 20 21 8 22 21 8 23 22 8 23 24 10 25 26 12 27 28 13 29 28 13 30 29 13 30 51 !NPHI: dihedrals 1 2 3 4 2 3 4 5 2 3 4 6 2 3 4 9 3 4 6 7 3 4 9 10 4 6 7 8 4 9 10 11 5 4 6 7 5 4 9 10 6 4 9 10 7 6 4 9 9 10 11 12 10 11 12 13 14 1 2 3 15 1 2 3 16 1 2 3 4 3 2 17 4 3 2 18 4 6 7 19 4 6 7 20 4 9 10 24 4 9 10 25 6 7 8 21 6 7 8 22 6 7 8 23 10 11 12 26 10 11 12 27 11 12 13 28 11 12 13 29 11 12 13 30 12 11 10 24 12 11 10 25 14 1 2 17 14 1 2 18 15 1 2 17 15 1 2 18 16 1 2 17 16 1 2 18 19 7 8 21 19 7 8 22 19 7 8 23 20 7 8 21 20 7 8 22 20 7 8 23 26 12 13 28 26 12 13 29 26 12 13 30 27 12 13 28 27 12 13 29 27 12 13 30 0 !NIMPHI: impropers 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 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 1 1 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms