%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:19 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 6 11 8 26 10 41 20 0 0 102 1 8 10 20 7 13 16 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 1.20904961E+01 -1.70378505E+00 -1.70378505E+00 1.79854101E+00 1.79854101E+00 -2.98663497E+00 -9.02368296E+00 -1.11411142E+01 9.96759810E-01 9.96759810E-01 9.96759810E-01 9.96759810E-01 8.65559250E-01 8.65559250E-01 8.65559250E-01 8.65559250E-01 1.14436044E+00 1.14436044E+00 1.14436044E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 3 4 5 5 5 5 6 6 6 6 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 12 11 12 11 5 12 3 5 4 3 2 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.28300000E+02 4.78200000E+02 6.48000000E+02 3.03100000E+02 3.37300000E+02 3.30600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.34500000E+00 1.21400000E+00 1.53500000E+00 1.09200000E+00 1.46000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.72000000E+01 6.39000000E+01 6.32000000E+01 4.64000000E+01 6.59000000E+01 4.64000000E+01 6.40000000E+01 6.79000000E+01 6.80000000E+01 7.58000000E+01 4.98000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91427794E+00 2.11795796E+00 1.93085858E+00 1.92073567E+00 1.95703853E+00 1.92108473E+00 1.96559065E+00 2.00974750E+00 2.14867576E+00 2.12982620E+00 1.90799476E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 5.30000000E-01 1.50000000E-01 5.00000000E-01 0.00000000E+00 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 2.50000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 8.61541883E+04 9.71708117E+04 8.96776989E+04 5.44261042E+04 7.51607703E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 1.12529845E+02 1.26919150E+02 1.36131731E+02 1.11805549E+02 2.17257828E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 24 5 3 27 5 6 30 5 6 33 5 9 36 7 9 39 7 12 42 7 12 45 7 15 48 5 15 51 5 15 54 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 18 2 0 21 3 3 6 4 3 9 4 6 12 4 9 18 6 12 18 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 48 1 0 15 51 1 0 15 54 1 3 6 30 4 3 6 33 4 3 9 36 6 3 9 39 6 6 3 24 4 6 3 27 4 6 12 42 6 6 12 45 6 9 3 24 4 9 3 27 4 12 6 30 4 12 6 33 4 18 9 36 11 18 9 39 11 18 12 42 11 18 12 45 11 24 3 27 12 30 6 33 12 36 9 39 13 42 12 45 13 48 15 51 12 48 15 54 12 51 15 54 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 9 2 0 18 12 2 3 6 12 3 3 9 18 5 6 3 9 3 6 12 18 5 9 18 12 7 15 0 18 8 15 0 21 9 18 0 21 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 9 36 4 0 18 9 39 4 0 18 12 42 4 0 18 12 45 4 3 6 12 42 5 3 6 12 45 5 6 3 9 36 5 6 3 9 39 5 9 3 6 30 9 9 3 6 33 9 9 18 12 42 4 9 18 12 45 4 12 6 3 24 9 12 6 3 27 9 12 18 9 36 4 12 18 9 39 4 18 0 15 48 11 18 0 15 51 11 18 0 15 54 11 18 9 3 24 5 18 9 3 27 5 18 12 6 30 5 18 12 6 33 5 21 0 15 48 12 21 0 -15 48 13 21 0 15 51 12 21 0 -15 51 13 21 0 15 54 12 21 0 -15 54 13 24 3 6 30 14 24 3 6 33 14 24 3 9 36 5 24 3 9 39 5 27 3 6 30 14 27 3 6 33 14 27 3 9 36 5 27 3 9 39 5 30 6 12 42 5 30 6 12 45 5 33 6 12 42 5 33 6 12 45 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 9 3 1 0 18 -9 3 2 0 18 -9 3 3 0 18 12 6 1 0 18 -12 6 4 0 18 -12 6 2 0 18 -12 6 3 3 6 -12 18 5 3 9 -18 12 4 6 3 -9 18 5 6 12 -18 9 4 9 3 -6 12 6 9 3 -6 12 7 9 3 -6 12 8 15 0 18 9 10 21 0 18 9 10 15 0 18 12 10 21 0 18 12 10 21 0 -18 -15 15 0 9 -18 -12 16 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 13 14 15 16 17 18 19 3 4 5 7 9 10 11 12 13 14 15 16 4 5 7 9 10 11 12 13 14 15 16 5 6 7 8 9 10 11 12 13 14 15 16 6 7 8 9 10 11 12 13 14 15 16 7 8 17 18 19 8 9 10 11 12 13 14 15 16 17 18 19 17 18 19 10 11 12 13 14 11 12 13 14 12 15 16 15 16 14 0 16 0 18 19 19 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c c3 c3 c3 c3 c3 n o hc hc hc hc h1 h1 h1 h1 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01