PSF CHEQ EXT XPLOR 1 !NTITLE 29 !NATOM 1 SYS 1 MOL C1 C3LTU -0.116600 12.0100 2 SYS 1 MOL C2 C3LTU 0.150800 12.0100 3 SYS 1 MOL O1 OSLTU -0.518000 16.0000 4 SYS 1 MOL P1 P5LTU 1.237200 30.9700 5 SYS 1 MOL S1 SLTU -0.604100 32.0600 6 SYS 1 MOL O2 OSLTU -0.518000 16.0000 7 SYS 1 MOL C3 C3LTU 0.150800 12.0100 8 SYS 1 MOL C4 C3LTU -0.116600 12.0100 9 SYS 1 MOL O3 OSLTU -0.556300 16.0000 10 SYS 1 MOL C5 CALTU 0.653600 12.0100 11 SYS 1 MOL C6 CALTU -0.082100 12.0100 12 SYS 1 MOL C7 CALTU -0.067500 12.0100 13 SYS 1 MOL C8 CALTU -0.092700 12.0100 14 SYS 1 MOL C9 CALTU 0.512600 12.0100 15 SYS 1 MOL N1 NBLTU -0.649200 14.0100 16 SYS 1 MOL Cl1 CLLTU -0.102200 35.4500 17 SYS 1 MOL Cl2 CLLTU -0.027700 35.4500 18 SYS 1 MOL Cl3 CLLTU -0.030500 35.4500 19 SYS 1 MOL H1 HCLTU 0.055800 1.0080 20 SYS 1 MOL H2 HCLTU 0.055800 1.0080 21 SYS 1 MOL H3 HCLTU 0.055800 1.0080 22 SYS 1 MOL H4 H1LTU 0.065700 1.0080 23 SYS 1 MOL H5 H1LTU 0.065700 1.0080 24 SYS 1 MOL H6 H1LTU 0.065700 1.0080 25 SYS 1 MOL H7 H1LTU 0.065700 1.0080 26 SYS 1 MOL H8 HCLTU 0.055800 1.0080 27 SYS 1 MOL H9 HCLTU 0.055800 1.0080 28 SYS 1 MOL H10 HCLTU 0.055800 1.0080 29 SYS 1 MOL H11 HALTU 0.178800 1.0080 29 !NBOND: bonds 1 2 2 3 3 4 4 5 4 6 4 9 6 7 7 8 9 10 10 15 10 11 11 12 11 18 12 13 13 14 13 17 14 15 14 16 1 19 1 20 1 21 2 22 2 23 7 24 7 25 8 26 8 27 8 28 12 29 49 !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 15 9 10 11 10 15 14 10 11 12 10 11 18 11 10 15 11 12 13 12 11 18 12 13 14 12 13 17 13 14 15 13 14 16 14 13 17 15 14 16 1 2 22 1 2 23 2 1 19 2 1 20 2 1 21 3 2 22 3 2 23 6 7 24 6 7 25 7 8 26 7 8 27 7 8 28 8 7 24 8 7 25 11 12 29 13 12 29 19 1 20 19 1 21 20 1 21 22 2 23 24 7 25 26 8 27 26 8 28 27 8 28 55 !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 15 4 9 10 11 5 4 6 7 5 4 9 10 6 4 9 10 7 6 4 9 9 10 15 14 9 10 11 12 9 10 11 18 10 15 14 13 10 15 14 16 10 11 12 13 11 10 15 14 11 12 13 14 11 12 13 17 12 11 10 15 12 13 14 15 12 13 14 16 13 12 11 18 15 10 11 18 15 14 13 17 16 14 13 17 19 1 2 3 20 1 2 3 21 1 2 3 4 3 2 22 4 3 2 23 4 6 7 24 4 6 7 25 6 7 8 26 6 7 8 27 6 7 8 28 10 11 12 29 14 13 12 29 17 13 12 29 18 11 12 29 19 1 2 22 19 1 2 23 20 1 2 22 20 1 2 23 21 1 2 22 21 1 2 23 24 7 8 26 24 7 8 27 24 7 8 28 25 7 8 26 25 7 8 27 25 7 8 28 5 !NIMPHI: impropers 11 15 10 9 10 12 11 18 12 14 13 17 13 16 14 15 11 13 12 29 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 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 1 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms