PSF CHEQ EXT XPLOR 1 !NTITLE 21 !NATOM 1 SYS 1 MOL C1 C3LTU -0.099500 12.0100 2 SYS 1 MOL C2 C3LTU 0.133300 12.0100 3 SYS 1 MOL O1 OSLTU -0.436700 16.0000 4 SYS 1 MOL C3 CLTU 0.647600 12.0100 5 SYS 1 MOL O2 OLTU -0.536100 16.0000 6 SYS 1 MOL C4 CALTU -0.133900 12.0100 7 SYS 1 MOL C5 CALTU -0.073200 12.0100 8 SYS 1 MOL C6 CALTU -0.144900 12.0100 9 SYS 1 MOL C7 CALTU -0.099600 12.0100 10 SYS 1 MOL C8 CALTU -0.144900 12.0100 11 SYS 1 MOL C9 CALTU -0.073200 12.0100 12 SYS 1 MOL H1 HCLTU 0.047400 1.0080 13 SYS 1 MOL H2 HCLTU 0.047400 1.0080 14 SYS 1 MOL H3 HCLTU 0.047400 1.0080 15 SYS 1 MOL H4 H1LTU 0.049400 1.0080 16 SYS 1 MOL H5 H1LTU 0.049400 1.0080 17 SYS 1 MOL H6 HALTU 0.153400 1.0080 18 SYS 1 MOL H7 HALTU 0.139100 1.0080 19 SYS 1 MOL H8 HALTU 0.135300 1.0080 20 SYS 1 MOL H9 HALTU 0.139100 1.0080 21 SYS 1 MOL H10 HALTU 0.153400 1.0080 21 !NBOND: bonds 1 2 2 3 3 4 4 5 4 6 6 11 6 7 7 8 8 9 9 10 10 11 1 12 1 13 1 14 2 15 2 16 7 17 8 18 9 19 10 20 11 21 34 !NTHETA: angles 1 2 3 2 3 4 3 4 5 3 4 6 4 6 11 4 6 7 5 4 6 6 11 10 6 7 8 7 6 11 7 8 9 8 9 10 9 10 11 1 2 15 1 2 16 2 1 12 2 1 13 2 1 14 3 2 15 3 2 16 6 11 21 6 7 17 7 8 18 8 7 17 8 9 19 9 8 18 9 10 20 10 9 19 10 11 21 11 10 20 12 1 13 12 1 14 13 1 14 15 2 16 42 !NPHI: dihedrals 1 2 3 4 2 3 4 5 2 3 4 6 3 4 6 11 3 4 6 7 4 6 11 10 4 6 7 8 5 4 6 11 5 4 6 7 6 11 10 9 6 7 8 9 7 6 11 10 7 8 9 10 8 7 6 11 8 9 10 11 12 1 2 3 13 1 2 3 14 1 2 3 4 3 2 15 4 3 2 16 4 6 11 21 4 6 7 17 6 11 10 20 6 7 8 18 7 6 11 21 7 8 9 19 8 9 10 20 9 8 7 17 9 10 11 21 10 9 8 18 11 6 7 17 11 10 9 19 12 1 2 15 12 1 2 16 13 1 2 15 13 1 2 16 14 1 2 15 14 1 2 16 17 7 8 18 18 8 9 19 19 9 10 20 20 10 11 21 7 !NIMPHI: impropers 6 5 4 3 4 7 6 11 6 8 7 17 7 9 8 18 8 10 9 19 9 11 10 20 6 10 11 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms