%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:08:13 %FLAG TITLE %FORMAT(20a4) pentanenitrile %FLAG POINTERS %FORMAT(10I8) 15 4 9 5 21 4 27 5 0 0 70 1 5 4 5 4 6 7 4 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) 3.96517248E+00 -1.67827383E+00 -5.28446700E-01 -1.46689515E+00 -1.35391689E+00 -6.87345156E+00 6.37780500E-01 6.37780500E-01 6.37780500E-01 1.31382783E+00 1.31382783E+00 7.81736670E-01 7.81736670E-01 9.14759460E-01 9.14759460E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 9 10 10 2 4 3 2 3 2 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.68300000E+02 1.01450000E+03 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.13800000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.42000000E+01 4.83000000E+01 6.32000000E+01 4.64000000E+01 5.83000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.94761375E+00 1.91549968E+00 1.93085858E+00 1.92073567E+00 3.09918248E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 0.00000000E+00 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+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 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 2.00225638E+06 1.44516921E+06 1.04308023E+06 1.37922058E+06 9.95480466E+05 9.44293233E+05 1.34628441E+05 9.71708117E+04 8.96776989E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.29687909E+03 9.36048820E+02 6.75612247E+02 1.02097219E+03 7.36907417E+02 8.01323529E+02 1.75844238E+02 1.26919150E+02 1.36131731E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 18 4 3 21 4 3 24 4 6 27 4 6 30 4 9 33 4 9 36 4 12 39 4 12 42 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 15 2 3 9 3 6 12 3 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 27 2 0 6 30 2 3 9 33 4 3 9 36 4 6 12 39 4 6 12 42 4 9 3 18 4 9 3 21 4 9 3 24 4 9 12 39 4 9 12 42 4 12 6 27 4 12 6 30 4 12 9 33 4 12 9 36 4 18 3 21 6 18 3 24 6 21 3 24 6 27 6 30 6 33 9 36 6 39 12 42 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 12 3 6 0 15 5 6 12 9 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 39 1 0 6 12 42 1 3 9 12 39 5 3 9 12 42 5 6 12 9 33 5 6 12 9 36 5 9 12 6 27 5 9 12 6 30 5 12 9 3 18 5 12 9 3 21 5 12 9 3 24 5 15 0 6 27 6 15 0 6 30 6 18 3 9 33 7 18 3 9 36 7 21 3 9 33 7 21 3 9 36 7 24 3 9 33 7 24 3 9 36 7 27 6 12 39 7 27 6 12 42 7 30 6 12 39 7 30 6 12 42 7 33 9 12 39 7 33 9 12 42 7 36 9 12 39 7 36 9 12 42 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 9 1 3 9 12 6 2 3 9 -12 6 3 3 9 -12 6 4 15 0 6 12 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 6 10 11 14 15 3 4 5 7 8 9 12 13 14 15 4 5 6 10 11 12 13 14 15 5 7 8 9 10 11 12 13 14 15 6 7 8 9 10 11 12 13 14 15 10 11 8 9 12 13 9 12 13 12 13 11 14 15 14 15 13 14 15 14 15 15 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c1 c3 c3 c3 c3 n1 hc hc hc hc hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 7.90000000E-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