PSF CHEQ EXT XPLOR 1 !NTITLE 17 !NATOM 1 SYS 1 MOL C1 C3LTU -0.090000 12.0100 2 SYS 1 MOL C2 C3LTU -0.122600 12.0100 3 SYS 1 MOL C3 C3LTU 0.161200 12.0100 4 SYS 1 MOL H1 H1LTU 0.097200 1.0080 5 SYS 1 MOL C4 C3LTU -0.128500 12.0100 6 SYS 1 MOL O1 OSLTU -0.365700 16.0000 7 SYS 1 MOL N1 NOLTU 0.372200 14.0100 8 SYS 1 MOL O2 OLTU -0.177900 16.0000 9 SYS 1 MOL O3 OLTU -0.177900 16.0000 10 SYS 1 MOL H2 HCLTU 0.042300 1.0080 11 SYS 1 MOL H3 HCLTU 0.042300 1.0080 12 SYS 1 MOL H4 HCLTU 0.042300 1.0080 13 SYS 1 MOL H5 HCLTU 0.061200 1.0080 14 SYS 1 MOL H6 HCLTU 0.061200 1.0080 15 SYS 1 MOL H7 HCLTU 0.060900 1.0080 16 SYS 1 MOL H8 HCLTU 0.060900 1.0080 17 SYS 1 MOL H9 HCLTU 0.060900 1.0080 16 !NBOND: bonds 1 2 2 3 3 5 3 6 6 7 7 8 7 9 1 10 1 11 1 12 2 13 2 14 3 4 5 15 5 16 5 17 28 !NTHETA: angles 1 2 3 2 3 5 2 3 6 3 6 7 5 3 6 6 7 8 6 7 9 8 7 9 1 2 13 1 2 14 2 1 10 2 1 11 2 1 12 2 3 4 3 2 13 3 2 14 3 5 15 3 5 16 3 5 17 4 3 5 4 3 6 10 1 11 10 1 12 11 1 12 13 2 14 15 5 16 15 5 17 16 5 17 32 !NPHI: dihedrals 1 2 3 5 1 2 3 6 2 3 6 7 3 6 7 8 3 6 7 9 5 3 6 7 1 2 3 4 2 3 5 15 2 3 5 16 2 3 5 17 10 1 2 3 11 1 2 3 12 1 2 3 4 3 2 13 4 3 2 14 4 3 5 15 4 3 5 16 4 3 5 17 4 3 6 7 5 3 2 13 5 3 2 14 6 3 2 13 6 3 2 14 6 3 5 15 6 3 5 16 6 3 5 17 10 1 2 13 10 1 2 14 11 1 2 13 11 1 2 14 12 1 2 13 12 1 2 14 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms