PSF CHEQ EXT XPLOR 1 !NTITLE 22 !NATOM 1 SYS 1 MOL C1 CALTU -0.103200 12.0100 2 SYS 1 MOL C2 CALTU 0.068200 12.0100 3 SYS 1 MOL C3 CALTU 0.068200 12.0100 4 SYS 1 MOL C4 CALTU -0.103100 12.0100 5 SYS 1 MOL C5 CALTU 0.021000 12.0100 6 SYS 1 MOL C6 CALTU 0.021000 12.0100 7 SYS 1 MOL Cl1 CLLTU -0.050100 35.4500 8 SYS 1 MOL Cl2 CLLTU -0.050100 35.4500 9 SYS 1 MOL O1 OSLTU -0.199400 16.0000 10 SYS 1 MOL C7 CALTU 0.081800 12.0100 11 SYS 1 MOL C8 CALTU 0.081800 12.0100 12 SYS 1 MOL C9 CALTU 0.029300 12.0100 13 SYS 1 MOL C10 CALTU 0.021600 12.0100 14 SYS 1 MOL C11 CALTU 0.021600 12.0100 15 SYS 1 MOL C12 CALTU 0.029300 12.0100 16 SYS 1 MOL Cl3 CLLTU -0.018400 35.4500 17 SYS 1 MOL Cl4 CLLTU -0.027500 35.4500 18 SYS 1 MOL Cl5 CLLTU -0.027500 35.4500 19 SYS 1 MOL Cl6 CLLTU -0.018400 35.4500 20 SYS 1 MOL O2 OSLTU -0.199400 16.0000 21 SYS 1 MOL H1 HALTU 0.176900 1.0080 22 SYS 1 MOL H2 HALTU 0.176900 1.0080 24 !NBOND: bonds 1 6 1 2 2 20 2 3 3 4 3 9 4 5 5 6 5 8 6 7 9 10 10 15 10 11 11 12 11 20 12 13 12 19 13 14 13 18 14 15 14 17 15 16 1 21 4 22 38 !NTHETA: angles 1 6 5 1 6 7 1 2 20 1 2 3 2 1 6 2 20 11 2 3 4 2 3 9 3 2 20 3 4 5 3 9 10 4 3 9 4 5 6 4 5 8 5 6 7 6 5 8 9 10 15 9 10 11 10 15 14 10 15 16 10 11 12 10 11 20 11 10 15 11 12 13 11 12 19 12 11 20 12 13 14 12 13 18 13 12 19 13 14 15 13 14 17 14 13 18 14 15 16 15 14 17 2 1 21 3 4 22 5 4 22 6 1 21 56 !NPHI: dihedrals 1 6 5 4 1 6 5 8 1 2 20 11 1 2 3 4 1 2 3 9 2 1 6 5 2 1 6 7 2 20 11 10 2 20 11 12 2 3 4 5 2 3 9 10 6 1 2 3 3 2 20 11 3 4 5 6 3 4 5 8 3 9 10 15 3 9 10 11 4 3 2 20 4 3 9 10 4 5 6 7 5 4 3 9 6 1 2 20 7 6 5 8 9 3 2 20 9 10 15 14 9 10 15 16 9 10 11 12 9 10 11 20 10 15 14 13 10 15 14 17 10 11 12 13 10 11 12 19 11 10 15 14 11 10 15 16 11 12 13 14 11 12 13 18 12 11 10 15 12 13 14 15 12 13 14 17 13 12 11 20 13 14 15 16 14 13 12 19 15 10 11 20 15 14 13 18 16 15 14 17 17 14 13 18 18 13 12 19 19 12 11 20 2 3 4 22 21 1 2 3 21 1 6 5 6 5 4 22 21 1 6 7 8 5 4 22 9 3 4 22 21 1 2 20 12 !NIMPHI: impropers 1 3 2 20 2 4 3 9 4 6 5 8 1 5 6 7 11 15 10 9 10 12 11 20 11 13 12 19 12 14 13 18 13 15 14 17 10 14 15 16 21 1 6 2 3 5 4 22 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 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 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms