PSF CHEQ EXT XPLOR 1 !NTITLE 21 !NATOM 1 SYS 1 MOL C1 C3LTU -0.087900 12.0100 2 SYS 1 MOL C2 C3LTU -0.026400 12.0100 3 SYS 1 MOL C3 C3LTU -0.087900 12.0100 4 SYS 1 MOL C4 CALTU -0.071900 12.0100 5 SYS 1 MOL C5 CALTU -0.127700 12.0100 6 SYS 1 MOL C6 CALTU -0.129100 12.0100 7 SYS 1 MOL C7 CALTU -0.133900 12.0100 8 SYS 1 MOL C8 CALTU -0.129100 12.0100 9 SYS 1 MOL C9 CALTU -0.127700 12.0100 10 SYS 1 MOL H1 HCLTU 0.036500 1.0080 11 SYS 1 MOL H2 HCLTU 0.036500 1.0080 12 SYS 1 MOL H3 HCLTU 0.036500 1.0080 13 SYS 1 MOL H4 HCLTU 0.050300 1.0080 14 SYS 1 MOL H5 HCLTU 0.036500 1.0080 15 SYS 1 MOL H6 HCLTU 0.036500 1.0080 16 SYS 1 MOL H7 HCLTU 0.036500 1.0080 17 SYS 1 MOL H8 HALTU 0.131800 1.0080 18 SYS 1 MOL H9 HALTU 0.129400 1.0080 19 SYS 1 MOL H10 HALTU 0.129800 1.0080 20 SYS 1 MOL H11 HALTU 0.129400 1.0080 21 SYS 1 MOL H12 HALTU 0.131800 1.0080 21 !NBOND: bonds 1 2 2 3 2 4 4 9 4 5 5 6 6 7 7 8 8 9 1 10 1 11 1 12 2 13 3 14 3 15 3 16 5 17 6 18 7 19 8 20 9 21 36 !NTHETA: angles 1 2 3 1 2 4 2 4 9 2 4 5 3 2 4 4 9 8 4 5 6 5 4 9 5 6 7 6 7 8 7 8 9 1 2 13 2 1 10 2 1 11 2 1 12 2 3 14 2 3 15 2 3 16 3 2 13 4 2 13 4 9 21 4 5 17 5 6 18 6 5 17 6 7 19 7 6 18 7 8 20 8 7 19 8 9 21 9 8 20 10 1 11 10 1 12 11 1 12 14 3 15 14 3 16 15 3 16 48 !NPHI: dihedrals 1 2 4 9 1 2 4 5 2 4 9 8 2 4 5 6 3 2 4 9 3 2 4 5 4 9 8 7 4 5 6 7 5 4 9 8 5 6 7 8 6 5 4 9 6 7 8 9 1 2 3 14 1 2 3 15 1 2 3 16 2 4 9 21 2 4 5 17 10 1 2 3 11 1 2 3 12 1 2 3 10 1 2 4 11 1 2 4 12 1 2 4 4 2 3 14 4 2 3 15 4 2 3 16 4 9 8 20 4 5 6 18 5 4 2 13 5 4 9 21 5 6 7 19 6 7 8 20 7 6 5 17 7 8 9 21 8 7 6 18 9 4 2 13 9 4 5 17 9 8 7 19 10 1 2 13 11 1 2 13 12 1 2 13 13 2 3 14 13 2 3 15 13 2 3 16 17 5 6 18 18 6 7 19 19 7 8 20 20 8 9 21 6 !NIMPHI: impropers 5 9 4 2 4 6 5 17 5 7 6 18 6 8 7 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms