%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:25 %FLAG TITLE %FORMAT(20a4) 2-fluorophenol %FLAG POINTERS %FORMAT(10I8) 13 5 5 8 9 10 19 13 0 0 58 1 8 10 13 5 5 3 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 F1 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -1.96071948E+00 -2.61490005E+00 -2.22858729E+00 6.43247190E-01 1.78578540E+00 -2.52561078E+00 -8.91981585E+00 -2.68232256E+00 2.55294423E+00 2.53836639E+00 2.73516723E+00 2.82992319E+00 7.84470015E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 8 9 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.90000000E+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 2 3 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 8 7 6 3 1 2 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.63800000E+02 3.86100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34400000E+00 1.36200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.75100000E+01 6.98500000E+01 4.88500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.07607004E+00 2.09334880E+00 1.91061275E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.01803794E+05 5.81803229E+05 4.15756030E+05 3.46452061E+05 2.06132451E+05 7.62451550E+04 6.00750218E+04 3.60700839E+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 6.14502845E+02 6.99746810E+02 3.47061425E+02 3.96228274E+02 2.24268406E+02 1.04660679E+02 1.16187983E+02 6.60630842E+01 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 15 33 2 18 36 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 12 1 9 21 3 12 15 1 12 18 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 33 2 0 3 27 2 3 0 24 2 3 6 30 2 6 3 27 2 9 6 30 2 12 15 33 2 12 18 36 5 15 0 24 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 12 1 6 9 21 3 9 12 15 1 9 12 18 4 12 9 21 3 15 12 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 30 1 3 0 15 33 1 24 0 3 6 1 9 6 3 27 1 9 12 15 33 1 9 12 18 36 2 12 9 6 30 1 24 0 15 12 1 15 0 3 27 1 15 12 18 36 2 18 12 15 33 1 21 9 6 30 1 24 0 15 33 1 24 0 3 27 1 27 3 6 30 1 24 0 -15 -3 3 0 6 -3 -27 3 3 9 -6 -30 3 0 12 -15 -33 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 18 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 21 1 15 0 3 6 1 6 9 -12 15 1 6 9 12 18 1 15 12 9 21 1 18 12 9 21 1 6 12 -9 -21 3 9 15 -12 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 3 4 5 6 8 9 10 11 12 4 5 6 7 8 9 10 11 5 6 7 8 10 11 12 13 6 7 8 9 11 12 13 7 8 9 10 12 13 8 12 13 11 10 12 11 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) ca ca ca ca ca ca oh f ha ha ha ha ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.50000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0