%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:04 %FLAG TITLE %FORMAT(20a4) phenanthrene %FLAG POINTERS %FORMAT(10I8) 24 2 10 16 20 22 43 35 0 0 127 1 16 22 35 2 2 2 2 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.31969879E+00 -2.33427663E+00 -2.15205363E+00 -3.17068020E-01 -6.70580640E-01 -2.16116478E+00 -2.13200910E+00 -2.13200910E+00 -6.70580640E-01 -3.17068020E-01 -2.15205363E+00 -2.33427663E+00 -2.31605433E+00 -2.16116478E+00 2.42174367E+00 2.41992144E+00 2.39258799E+00 2.42174367E+00 2.42721036E+00 2.42721036E+00 2.39258799E+00 2.41992144E+00 2.42174367E+00 2.42174367E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 14 11 7 7 8 10 9 6 6 5 4 2 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 15 51 2 18 54 2 21 57 2 30 60 2 33 63 2 36 66 2 39 69 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 27 1 9 12 1 12 15 1 12 18 1 18 21 1 21 24 1 24 39 1 24 27 1 27 30 1 30 33 1 33 36 1 36 39 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 51 2 0 3 45 2 3 0 42 2 3 6 48 2 6 3 45 2 9 6 48 2 12 15 51 2 12 18 54 2 15 0 42 2 18 21 57 2 21 18 54 2 24 21 57 2 24 39 69 2 27 30 60 2 30 33 63 2 33 30 60 2 33 36 66 2 36 33 63 2 36 39 69 2 39 36 66 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 27 1 6 9 12 1 9 27 24 1 9 27 30 1 9 12 15 1 9 12 18 1 12 9 27 1 12 18 21 1 15 12 18 1 18 21 24 1 21 24 39 1 21 24 27 1 24 39 36 1 24 27 30 1 27 24 39 1 27 30 33 1 30 33 36 1 33 36 39 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 48 1 3 0 15 51 1 42 0 3 6 1 9 6 3 45 1 9 27 30 60 1 9 12 15 51 1 9 12 18 54 1 12 9 6 48 1 42 0 15 12 1 12 18 21 57 1 15 0 3 45 1 15 12 18 54 1 18 12 15 51 1 21 24 39 69 1 24 21 18 54 1 24 39 36 66 1 24 27 30 60 1 27 9 6 48 1 27 24 21 57 1 27 24 39 69 1 27 30 33 63 1 30 33 36 66 1 33 36 39 69 1 36 33 30 60 1 39 24 21 57 1 39 36 33 63 1 42 0 15 51 1 42 0 3 45 1 45 3 6 48 1 54 18 21 57 1 60 30 33 63 1 63 33 36 66 1 66 36 39 69 1 42 0 -15 -3 2 0 6 -3 -45 2 3 9 -6 -48 2 0 12 -15 -51 2 12 21 -18 -54 2 18 24 -21 -57 2 27 33 -30 -60 2 30 36 -33 -63 2 33 39 -36 -66 2 24 36 -39 -69 2 %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 27 1 3 6 -9 12 1 15 0 3 6 1 6 9 27 24 1 6 9 27 30 1 6 9 -12 15 1 6 9 12 18 1 9 27 24 21 1 9 27 24 39 1 9 27 30 33 1 9 12 -18 21 1 12 9 27 24 1 12 9 27 30 1 12 18 -21 24 1 15 12 9 27 1 15 12 18 21 1 18 12 9 27 1 18 21 24 39 1 18 21 -24 27 1 21 24 39 36 1 21 24 27 30 1 24 39 36 33 1 24 27 -30 33 1 27 24 39 36 1 27 30 -33 36 1 30 27 24 39 1 30 33 -36 39 1 6 12 -9 -27 2 9 15 -12 -18 2 21 27 -24 -39 2 9 24 -27 -30 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 15 16 17 18 3 4 5 6 10 15 16 17 18 4 5 6 7 9 10 11 15 16 17 5 6 7 8 9 10 11 12 14 16 17 18 19 21 6 7 8 9 10 11 15 17 18 19 20 7 8 10 15 16 18 19 8 9 10 14 18 19 20 9 10 11 13 14 19 20 24 10 11 12 13 14 19 20 21 23 24 11 12 13 14 17 20 21 22 24 12 13 14 21 22 23 13 14 21 22 23 24 14 21 22 23 24 20 22 23 24 16 18 17 0 0 20 0 22 23 24 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 ca ca ca ca ha ha ha ha ha ha ha ha ha ha %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 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 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 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+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 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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0