%VERSION VERSION_STAMP = V0001.000 DATE = 01/09/09 14:39:32 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 22 3 13 9 28 11 38 12 0 0 107 1 9 11 12 16 27 32 16 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C6 H7 H8 H9 C5 H5 H6 C4 H3 H4 N C H N1 C3 H10 H11 H12 C1 H1 C2 H2 %FLAG CHARGE %FORMAT(5E16.8) -5.75636990E+00 1.74230699E+00 1.74230699E+00 1.74230699E+00 4.04884928E+00 -1.03848888E-01 -1.03848888E-01 -3.13024492E+00 2.18168309E+00 2.18168309E+00 1.79684634E+00 -4.59693962E-01 4.33187805E+00 2.76731137E+00 -5.64175164E+00 2.98399274E+00 2.98399274E+00 2.98399274E+00 -3.08807851E+00 4.52481576E+00 -4.64060025E+00 5.13469792E+00 %FLAG MASS %FORMAT(5E16.8) 1.20110000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20110000E+01 1.00800000E+00 1.00800000E+00 1.20110000E+01 1.00800000E+00 1.00800000E+00 1.40070000E+01 1.20110000E+01 1.00800000E+00 1.40070000E+01 1.20110000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20110000E+01 1.00800000E+00 1.20110000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 1 2 2 1 2 2 3 1 2 3 1 2 2 2 1 2 1 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 6 5 4 8 5 4 9 4 3 8 10 4 8 6 3 2 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) PM2 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.70563000E+02 4.66065000E+02 3.70202000E+02 3.30135000E+02 2.20939000E+02 2.79183000E+02 4.17173000E+02 3.66253000E+02 4.17881000E+02 2.77657000E+02 1.94344000E+02 3.22635000E+02 2.08784000E+02 3.07746000E+02 2.04468000E+02 3.12723000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.06772000E+00 1.34190000E+00 1.06793000E+00 1.07939000E+00 1.46533000E+00 1.37771000E+00 1.31573000E+00 1.06898000E+00 1.31431000E+00 1.37765000E+00 1.47654000E+00 1.08133000E+00 1.52665000E+00 1.08574000E+00 1.52872000E+00 1.08439000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.86010000E+01 6.83450000E+01 4.75350000E+01 1.41869000E+02 7.74880000E+01 1.31015000E+02 7.47060000E+01 6.48560000E+01 1.52933000E+02 1.36327000E+02 1.53895000E+02 1.24456000E+02 6.47380000E+01 1.30415000E+02 7.45610000E+01 9.24680000E+01 4.02330000E+01 1.38579000E+02 1.45644000E+02 7.36070000E+01 4.85040000E+01 1.22542000E+02 6.18110000E+01 7.31580000E+01 3.77510000E+01 1.26372000E+02 6.78530000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.28533510E+00 2.28170482E+00 1.91567421E+00 2.19290243E+00 1.90555129E+00 1.86802670E+00 2.12982620E+00 2.18243045E+00 1.88356014E+00 2.20567824E+00 1.88457243E+00 1.91764643E+00 2.18309367E+00 1.87095885E+00 2.13050688E+00 1.86561814E+00 1.87886520E+00 2.20168144E+00 2.19761482E+00 1.90764569E+00 1.86649081E+00 1.95925510E+00 1.94490849E+00 1.93771773E+00 1.88273983E+00 1.94080696E+00 1.91986300E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.37300000E+00 3.19000000E-01 6.71800000E+00 2.95100000E+00 7.61000000E+00 2.70700000E+00 3.43000000E+00 3.14900000E+00 3.41400000E+00 7.93700000E+00 3.19800000E+00 3.24000000E-01 7.77200000E+00 3.12500000E+00 6.70500000E+00 7.81000000E+00 7.66400000E+00 2.67800000E+00 3.41000000E-01 3.33000000E-01 7.12400000E+00 3.33900000E+00 7.07300000E+00 3.08200000E+00 1.77900000E+00 1.23000000E+00 6.06000000E-01 5.93000000E-01 1.40000000E+00 8.70000000E-01 2.96100000E+00 1.82800000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 6.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 6.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 6.00000000E+00 6.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 6.00000000E+00 6.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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) 1.04308023E+06 2.56678134E+03 1.39982777E-01 9.95480466E+05 2.12601181E+03 9.44293233E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 2.06278363E+01 9.37598976E-02 7.36907417E+02 2.09604198E+01 8.01323529E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 60 63 1 54 57 3 42 48 4 42 45 4 42 51 4 33 36 8 21 27 12 21 24 12 12 15 14 12 18 14 0 3 16 0 6 16 0 9 16 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 54 60 2 39 42 5 39 54 6 33 39 7 30 33 9 30 60 10 21 30 11 12 21 13 0 12 15 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 57 54 60 1 54 60 63 2 48 42 51 3 45 42 48 3 45 42 51 3 39 42 48 5 39 42 45 5 39 42 51 5 39 54 57 7 36 33 39 8 30 33 36 13 30 60 63 15 27 21 30 16 24 21 30 16 24 21 27 17 18 12 21 20 15 12 21 20 15 12 18 21 12 21 27 23 12 21 24 23 9 0 12 24 6 0 12 24 6 0 9 25 3 0 12 24 3 0 6 25 3 0 9 25 0 12 15 27 0 12 18 27 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 42 39 54 4 39 54 60 6 33 30 60 9 33 39 42 10 33 39 54 11 30 33 39 12 30 60 54 14 21 30 33 18 21 30 60 19 12 21 30 22 0 12 21 26 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 57 54 60 63 1 51 42 39 54 2 48 42 39 54 2 45 42 39 54 2 42 39 54 57 4 39 54 60 63 6 36 33 30 60 7 36 33 39 42 8 36 33 39 54 9 33 30 60 63 11 33 39 42 48 12 33 39 42 45 12 33 39 42 51 12 33 39 54 57 14 30 60 54 57 18 27 21 30 33 19 27 21 30 60 20 24 21 30 33 19 24 21 30 60 20 21 30 33 36 22 21 30 60 63 24 18 12 21 30 25 18 12 21 27 26 18 12 21 24 26 15 12 21 30 25 15 12 21 27 26 15 12 21 24 26 9 0 12 21 29 9 0 12 15 30 9 0 12 18 30 6 0 12 21 29 6 0 12 15 30 6 0 12 18 30 3 0 12 21 29 3 0 12 15 30 3 0 12 18 30 0 12 21 27 32 0 12 21 24 32 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 42 39 54 60 3 39 33 -30 60 5 33 30 -60 54 10 33 39 -54 60 13 30 33 39 42 15 30 33 -39 54 16 30 60 -54 39 17 21 30 33 39 21 21 30 60 54 23 12 21 30 33 27 12 21 30 60 28 0 12 21 30 31 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 9 10 11 12 21 7 8 9 10 11 8 9 10 11 9 10 11 12 13 14 19 21 22 10 11 12 21 11 12 21 12 13 14 15 19 20 21 22 13 14 15 16 17 18 19 20 21 22 14 15 19 21 15 16 17 18 19 20 21 22 16 17 18 19 20 21 17 18 19 18 19 19 20 21 22 21 22 22 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ha ha ha cb hb hb cc hc hc na cd hd nb ce he he he cf hf cg hg %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 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 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 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.00000000E-01 7.90000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 7.20000000E-01 8.00000000E-01 7.20000000E-01 8.00000000E-01