%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:57 %FLAG TITLE %FORMAT(20a4) 4_cyanophenol %FLAG POINTERS %FORMAT(10I8) 14 5 5 9 9 11 20 14 0 0 63 1 9 11 14 6 6 4 6 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 O1 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) 4.28406273E+00 -9.67604130E-01 -9.67604130E-01 -3.50961498E+00 -3.50961498E+00 -1.04596002E+00 2.72423385E+00 -6.67118403E+00 -8.95261599E+00 2.69325594E+00 2.69325594E+00 2.73881169E+00 2.73881169E+00 7.75176642E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 3 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 9 8 7 6 6 1 3 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.06600000E+02 9.94700000E+02 4.78400000E+02 3.44300000E+02 3.86100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43800000E+00 1.14300000E+00 1.38700000E+00 1.08700000E+00 1.36200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.59000000E+01 6.72000000E+01 4.85000000E+01 6.98000000E+01 5.88000000E+01 4.89000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09526867E+00 2.09387240E+00 2.09457053E+00 2.09334880E+00 3.14159400E+00 1.91061275E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 9.00000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+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 8.82619071E+05 9.44293233E+05 7.01803794E+05 7.44975864E+05 5.81803229E+05 7.62451550E+04 7.91627154E+04 6.00750218E+04 5.71629601E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 6.14502845E+02 7.50714425E+02 6.99746810E+02 1.04660679E+02 1.26451907E+02 1.16187983E+02 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 27 4 6 30 4 9 33 4 12 36 4 24 39 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 21 2 3 9 3 3 15 3 6 12 3 6 15 3 9 18 3 12 18 3 18 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 9 33 3 6 12 36 3 9 3 27 3 12 6 30 3 15 3 27 3 15 6 30 3 18 9 33 3 18 12 36 3 18 24 39 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 3 1 0 15 6 1 3 9 18 2 3 15 6 2 6 12 18 2 9 3 15 2 9 18 12 2 9 18 24 4 12 6 15 2 12 18 24 4 15 0 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 27 1 0 15 6 30 1 3 15 6 30 1 6 15 3 27 1 9 18 12 36 1 9 18 24 39 3 12 18 9 33 1 12 18 24 39 3 15 3 9 33 1 15 6 12 36 1 18 9 3 27 1 18 12 6 30 1 24 18 9 33 1 24 18 12 36 1 27 3 9 33 1 30 6 12 36 1 9 15 -3 -27 4 12 15 -6 -30 4 3 18 -9 -33 4 6 18 -12 -36 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 3 9 1 0 15 6 12 1 3 9 18 12 1 3 9 18 24 1 21 0 15 3 2 3 15 -6 12 1 6 12 18 9 1 6 12 18 24 1 21 0 15 6 2 6 15 -3 9 1 15 3 9 18 1 15 6 -12 18 1 0 15 -6 -3 4 9 12 -18 -24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 10 11 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 10 11 13 5 6 7 9 10 12 13 14 6 7 9 11 12 13 14 7 8 10 11 12 13 9 10 11 12 13 14 0 12 13 14 12 13 0 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cg ca ca ca ca ca ca n1 oh ha ha ha ha ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 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