PSF CHEQ EXT XPLOR 1 !NTITLE 22 !NATOM 1 SYS 1 MOL C1 C3LTU -0.091900 12.0100 2 SYS 1 MOL C2 C3LTU -0.080200 12.0100 3 SYS 1 MOL C3 C3LTU -0.080300 12.0100 4 SYS 1 MOL C4 C3LTU 0.129400 12.0100 5 SYS 1 MOL O1 OSLTU -0.417600 16.0000 6 SYS 1 MOL C5 C3LTU 0.090700 12.0100 7 SYS 1 MOL C6 C3LTU 0.125300 12.0100 8 SYS 1 MOL O2 OHLTU -0.593600 16.0000 9 SYS 1 MOL H1 HCLTU 0.032500 1.0080 10 SYS 1 MOL H2 HCLTU 0.032500 1.0080 11 SYS 1 MOL H3 HCLTU 0.032500 1.0080 12 SYS 1 MOL H4 HCLTU 0.046200 1.0080 13 SYS 1 MOL H5 HCLTU 0.046200 1.0080 14 SYS 1 MOL H6 HCLTU 0.048900 1.0080 15 SYS 1 MOL H7 HCLTU 0.048900 1.0080 16 SYS 1 MOL H8 H1LTU 0.028100 1.0080 17 SYS 1 MOL H9 H1LTU 0.028100 1.0080 18 SYS 1 MOL H10 H1LTU 0.030000 1.0080 19 SYS 1 MOL H11 H1LTU 0.030000 1.0080 20 SYS 1 MOL H12 H1LTU 0.059000 1.0080 21 SYS 1 MOL H13 H1LTU 0.059000 1.0080 22 SYS 1 MOL H14 HOLTU 0.396300 1.0080 21 !NBOND: bonds 1 2 2 3 3 4 4 5 5 6 6 7 7 8 1 9 1 10 1 11 2 12 2 13 3 14 3 15 4 16 4 17 6 18 6 19 7 20 7 21 8 22 38 !NTHETA: angles 1 2 3 2 3 4 3 4 5 4 5 6 5 6 7 6 7 8 1 2 12 1 2 13 2 1 9 2 1 10 2 1 11 2 3 14 2 3 15 3 2 12 3 2 13 3 4 16 3 4 17 4 3 14 4 3 15 5 4 16 5 4 17 5 6 18 5 6 19 6 7 20 6 7 21 7 6 18 7 6 19 7 8 22 8 7 20 8 7 21 9 1 10 9 1 11 10 1 11 12 2 13 14 3 15 16 4 17 18 6 19 20 7 21 45 !NPHI: dihedrals 1 2 3 4 2 3 4 5 3 4 5 6 4 5 6 7 5 6 7 8 1 2 3 14 1 2 3 15 2 3 4 16 2 3 4 17 9 1 2 3 10 1 2 3 11 1 2 3 4 3 2 12 4 3 2 13 4 5 6 18 4 5 6 19 5 4 3 14 5 4 3 15 5 6 7 20 5 6 7 21 6 5 4 16 6 5 4 17 6 7 8 22 8 7 6 18 8 7 6 19 9 1 2 12 9 1 2 13 10 1 2 12 10 1 2 13 11 1 2 12 11 1 2 13 12 2 3 14 12 2 3 15 13 2 3 14 13 2 3 15 14 3 4 16 14 3 4 17 15 3 4 16 15 3 4 17 18 6 7 20 18 6 7 21 19 6 7 20 19 6 7 21 20 7 8 22 21 7 8 22 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms