%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:47 %FLAG TITLE %FORMAT(20a4) dibenzo-p-dioxin %FLAG POINTERS %FORMAT(10I8) 22 3 8 16 16 22 34 34 0 0 112 1 16 22 34 3 4 3 3 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 C7 C8 C9 C10 C11 C12 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.33063217E+00 -2.32698771E+00 -2.12472018E+00 1.14618267E+00 1.14618267E+00 -2.12472018E+00 -4.10183973E+00 1.14618267E+00 -2.12472018E+00 -2.32698771E+00 -2.32698771E+00 -2.12472018E+00 1.14618267E+00 -4.10183973E+00 2.53654416E+00 2.53654416E+00 2.82081204E+00 2.82081204E+00 2.82081204E+00 2.53654416E+00 2.53654416E+00 2.82081204E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 8 6 6 6 6 6 6 8 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 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 9 10 9 6 8 9 8 7 7 5 4 2 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %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 3.72400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.37300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.97900000E+01 6.33100000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.08043336E+00 2.09352334E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 5.57281136E+05 3.61397723E+05 7.62451550E+04 4.68711055E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.19163331E+02 4.95732238E+02 1.04660679E+02 9.73010751E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 15 51 2 24 54 2 27 57 2 30 60 2 33 63 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 39 3 9 12 1 12 15 1 12 18 3 18 21 3 21 36 1 21 24 1 24 27 1 27 30 1 30 33 1 33 36 1 36 39 3 %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 15 0 42 2 21 24 54 2 24 27 57 2 27 24 54 2 27 30 60 2 30 27 57 2 30 33 63 2 33 30 60 2 36 33 63 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 39 3 6 9 12 1 9 39 36 4 9 12 15 1 9 12 18 3 12 9 39 3 12 18 21 4 15 12 18 3 18 21 36 3 18 21 24 3 21 36 33 1 21 36 39 3 21 24 27 1 24 21 36 1 24 27 30 1 27 30 33 1 30 33 36 1 33 36 39 3 %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 12 15 51 1 12 9 6 48 1 42 0 15 12 1 15 0 3 45 1 18 12 15 51 1 18 21 24 54 1 21 36 33 63 1 21 24 27 57 1 24 27 30 60 1 27 30 33 63 1 30 27 24 54 1 33 30 27 57 1 36 21 24 54 1 36 33 30 60 1 39 9 6 48 1 39 36 33 63 1 42 0 15 51 1 42 0 3 45 1 45 3 6 48 1 54 24 27 57 1 57 27 30 60 1 60 30 33 63 1 42 0 -15 -3 3 0 6 -3 -45 3 3 9 -6 -48 3 0 12 -15 -51 3 21 27 -24 -54 3 24 30 -27 -57 3 27 33 -30 -60 3 30 36 -33 -63 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 39 1 3 6 -9 12 1 15 0 3 6 1 6 9 39 36 2 6 9 -12 15 1 6 9 12 18 1 9 39 36 21 2 9 39 36 33 2 9 12 -18 21 2 12 9 39 36 2 12 18 -21 36 2 12 18 21 24 2 15 12 9 39 1 15 12 18 21 2 18 12 9 39 1 18 21 36 33 1 18 21 -36 39 1 18 21 24 27 1 21 36 33 30 1 21 24 -27 30 1 24 21 36 33 1 24 21 36 39 1 24 27 -30 33 1 27 24 21 36 1 27 30 -33 36 1 30 33 36 39 1 6 12 -9 -39 3 9 15 -12 -18 3 24 36 -21 -18 3 21 33 -36 -39 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 15 16 17 18 3 4 5 6 14 15 16 17 18 4 5 6 7 13 14 15 16 17 5 6 7 8 12 13 14 16 17 18 6 7 8 9 13 14 15 17 18 7 8 14 15 16 18 8 9 10 12 13 14 18 19 9 10 11 12 13 14 19 20 22 10 11 12 13 14 19 20 21 11 12 13 19 20 21 22 12 13 14 19 20 21 22 13 14 20 21 22 14 19 21 22 17 22 16 18 17 0 0 20 21 22 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 os ca ca ca ca ca ca os 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 %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 %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 %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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0