%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:19 %FLAG TITLE %FORMAT(20a4) naphthalen-2-amine %FLAG POINTERS %FORMAT(10I8) 20 4 9 12 17 16 36 23 0 0 101 1 12 16 23 4 5 3 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -2.60761113E+00 -2.14476471E+00 -2.37983238E+00 6.19558200E-02 -3.64263777E+00 2.53654416E+00 -3.03765741E+00 -1.56165111E+00 -1.28284992E+00 -1.90605258E+00 -1.48876191E+01 2.36525454E+00 2.38165461E+00 2.37983238E+00 2.41081029E+00 2.41081029E+00 2.40169914E+00 2.35978785E+00 7.07207463E+00 7.07207463E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 7 1 1 1 1 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 1.20100000E+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 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 12 11 9 9 6 7 4 4 2 1 1 1 1 1 1 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 4.49000000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.93400000E+01 4.90800000E+01 4.00500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.02685173E+00 2.00451150E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 7.62451550E+04 7.91627154E+04 5.71629601E+03 2.27577561E+03 2.12601181E+03 8.90987508E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 1.82891803E+01 2.09604198E+01 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 3 36 2 6 39 2 12 42 2 18 45 2 21 48 2 27 51 2 30 54 4 30 57 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 1 0 3 1 3 6 1 6 9 1 9 24 1 9 12 1 12 15 1 15 18 1 15 30 3 18 21 1 21 24 1 24 27 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 27 51 2 0 3 36 2 3 0 33 2 3 6 39 2 6 3 36 2 9 6 39 2 9 12 42 2 15 12 42 2 15 18 45 2 15 30 54 4 15 30 57 4 18 21 48 2 21 18 45 2 24 21 48 2 24 27 51 2 27 0 33 2 54 30 57 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 24 1 0 3 6 1 3 0 27 1 3 6 9 1 6 9 24 1 6 9 12 1 9 24 21 1 9 24 27 1 9 12 15 1 12 9 24 1 12 15 18 1 12 15 30 3 15 18 21 1 18 15 30 3 18 21 24 1 21 24 27 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 39 1 3 0 27 51 1 33 0 3 6 1 6 9 12 42 1 9 6 3 36 1 9 24 21 48 1 9 24 27 51 1 12 9 6 39 1 12 15 18 45 1 12 15 30 54 2 12 15 30 57 2 15 18 21 48 1 18 15 12 42 1 18 15 30 54 2 18 15 30 57 2 21 24 27 51 1 24 9 6 39 1 24 9 12 42 1 24 21 18 45 1 33 0 27 24 1 27 0 3 36 1 27 24 21 48 1 30 15 12 42 1 30 15 18 45 1 33 0 27 51 1 33 0 3 36 1 36 3 6 39 1 45 18 21 48 1 33 0 -27 -3 3 0 6 -3 -36 3 3 9 -6 -39 3 9 15 -12 -42 3 15 21 -18 -45 3 18 24 -21 -48 3 0 24 -27 -51 3 15 54 -30 -57 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 24 9 1 0 27 24 21 1 0 3 -6 9 1 3 0 27 24 1 3 6 -9 24 1 3 6 9 12 1 27 0 3 6 1 6 9 24 21 1 6 9 -24 27 1 6 9 12 15 1 9 24 21 18 1 9 12 -15 18 1 9 12 15 30 1 12 9 24 21 1 12 9 24 27 1 12 15 -18 21 1 15 12 9 24 1 15 18 -21 24 1 18 21 24 27 1 21 18 15 30 1 6 12 -9 -24 3 12 18 -15 -30 3 9 21 -24 -27 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 10 12 13 14 18 3 4 5 9 10 12 13 14 18 4 5 6 8 9 10 12 13 14 15 5 6 7 8 9 10 11 13 14 15 17 18 6 7 8 9 10 11 14 15 16 19 20 7 8 9 11 15 16 17 19 20 8 9 10 11 15 16 17 19 20 9 10 11 16 17 18 10 12 14 15 16 17 18 12 13 17 18 15 16 19 20 13 18 14 0 0 17 0 0 20 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 ca ca ca ca nh ha ha ha ha ha ha ha hn hn %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 %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 %FLAG IROTAT %FORMAT(10I8) 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+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 7.20000000E-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 %FLAG IPOL %FORMAT(1I8) 0