%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:26 %FLAG TITLE %FORMAT(20a4) penta-1,4-diene %FLAG POINTERS %FORMAT(10I8) 13 4 8 4 15 3 26 2 0 0 51 1 4 3 2 4 7 5 4 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -4.01255046E+00 -2.88459009E+00 -4.99291020E-01 -2.88459009E+00 -4.01255046E+00 2.03178645E+00 2.03178645E+00 2.15569809E+00 9.29337300E-01 9.29337300E-01 2.15569809E+00 2.03178645E+00 2.03178645E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 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 1.00800000E+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 2 1 1 3 3 3 4 4 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 10 7 5 2 1 2 2 1 2 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) 5.89700000E+02 3.44300000E+02 3.28300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43300000E+01 5.00400000E+01 6.39300000E+01 4.70300000E+01 4.56600000E+01 3.80200000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.11080210E+00 1.95616586E+00 1.92841512E+00 2.04727209E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.15000000E+00 3.80000000E-01 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 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 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 3 21 2 6 24 4 6 27 4 9 30 2 12 33 2 12 36 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 3 9 12 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 3 0 15 2 3 0 18 2 3 6 24 4 3 6 27 4 6 3 21 5 6 9 30 5 9 6 24 4 9 6 27 4 9 12 33 2 9 12 36 2 12 9 30 2 15 0 18 6 24 6 27 7 33 12 36 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 6 9 12 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 24 2 0 3 -6 24 3 0 3 6 27 2 0 3 -6 27 3 3 6 9 30 1 15 0 3 6 4 18 0 3 6 4 6 9 12 33 4 6 9 12 36 4 9 6 3 21 1 12 9 6 24 2 12 9 -6 24 3 12 9 6 27 2 12 9 -6 27 3 15 0 3 21 4 18 0 3 21 4 21 3 6 24 1 21 3 6 27 1 24 6 9 30 1 27 6 9 30 1 30 9 12 33 4 30 9 12 36 4 18 0 -15 -3 5 0 6 -3 -21 5 12 6 -9 -30 5 9 33 -12 -36 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 12 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 12 13 5 8 9 10 11 12 13 9 10 11 12 13 7 8 8 9 10 10 11 11 12 13 13 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 c3 c2 c2 ha ha ha hc hc ha ha ha %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 1.30000000E+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 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