PSF CHEQ EXT XPLOR 1 !NTITLE 27 !NATOM 1 SYS 1 MOL C1 C3LTU 0.123000 12.0100 2 SYS 1 MOL O1 OSLTU -0.435300 16.0000 3 SYS 1 MOL C2 C3LTU 0.562100 12.0100 4 SYS 1 MOL C3 CALTU -0.134000 12.0100 5 SYS 1 MOL C4 CALTU -0.093800 12.0100 6 SYS 1 MOL C5 CALTU -0.142200 12.0100 7 SYS 1 MOL C6 CALTU -0.115100 12.0100 8 SYS 1 MOL C7 CALTU -0.142200 12.0100 9 SYS 1 MOL C8 CALTU -0.093800 12.0100 10 SYS 1 MOL O2 OSLTU -0.435300 16.0000 11 SYS 1 MOL C9 C3LTU 0.123000 12.0100 12 SYS 1 MOL O3 OSLTU -0.435300 16.0000 13 SYS 1 MOL C10 C3LTU 0.123000 12.0100 14 SYS 1 MOL H1 H1LTU 0.042900 1.0080 15 SYS 1 MOL H2 H1LTU 0.042900 1.0080 16 SYS 1 MOL H3 H1LTU 0.042900 1.0080 17 SYS 1 MOL H4 HALTU 0.153100 1.0080 18 SYS 1 MOL H5 HALTU 0.135300 1.0080 19 SYS 1 MOL H6 HALTU 0.132200 1.0080 20 SYS 1 MOL H7 HALTU 0.135300 1.0080 21 SYS 1 MOL H8 HALTU 0.153100 1.0080 22 SYS 1 MOL H9 H1LTU 0.042900 1.0080 23 SYS 1 MOL H10 H1LTU 0.042900 1.0080 24 SYS 1 MOL H11 H1LTU 0.042900 1.0080 25 SYS 1 MOL H12 H1LTU 0.042900 1.0080 26 SYS 1 MOL H13 H1LTU 0.042900 1.0080 27 SYS 1 MOL H14 H1LTU 0.042900 1.0080 27 !NBOND: bonds 1 2 2 3 3 4 3 10 3 12 4 9 4 5 5 6 6 7 7 8 8 9 10 11 12 13 1 14 1 15 1 16 5 17 6 18 7 19 8 20 9 21 11 22 11 23 11 24 13 25 13 26 13 27 45 !NTHETA: angles 1 2 3 2 3 4 2 3 10 2 3 12 3 4 9 3 4 5 3 10 11 3 12 13 4 3 10 4 3 12 4 9 8 4 5 6 5 4 9 5 6 7 6 7 8 7 8 9 10 3 12 2 1 14 2 1 15 2 1 16 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 11 22 10 11 23 10 11 24 12 13 25 12 13 26 12 13 27 14 1 15 14 1 16 15 1 16 22 11 23 22 11 24 23 11 24 25 13 26 25 13 27 26 13 27 48 !NPHI: dihedrals 1 2 3 4 1 2 3 10 1 2 3 12 2 3 4 9 2 3 4 5 2 3 10 11 2 3 12 13 3 4 9 8 3 4 5 6 4 3 10 11 4 3 12 13 4 9 8 7 4 5 6 7 5 4 3 10 5 4 3 12 5 4 9 8 5 6 7 8 6 5 4 9 6 7 8 9 9 4 3 10 9 4 3 12 10 3 12 13 11 10 3 12 14 1 2 3 15 1 2 3 16 1 2 3 3 4 9 21 3 4 5 17 3 10 11 22 3 10 11 23 3 10 11 24 3 12 13 25 3 12 13 26 3 12 13 27 4 9 8 20 4 5 6 18 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 5 17 9 8 7 19 17 5 6 18 18 6 7 19 19 7 8 20 20 8 9 21 6 !NIMPHI: impropers 5 9 4 3 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms