%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:29 %FLAG TITLE %FORMAT(20a4) buta-1,3-diene %FLAG POINTERS %FORMAT(10I8) 10 2 6 3 10 2 15 1 0 0 34 1 3 2 1 4 5 3 3 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -3.80481624E+00 -2.49645510E+00 -2.49645510E+00 -3.80481624E+00 2.04454206E+00 2.04454206E+00 2.21218722E+00 2.21218722E+00 2.04454206E+00 2.04454206E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 8 7 4 2 1 1 2 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) 5.60500000E+02 3.44300000E+02 3.90500000E+02 3.41500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33900000E+00 1.08700000E+00 1.45100000E+00 1.08900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.57300000E+01 4.95600000E+01 4.95700000E+01 4.75000000E+01 3.80200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14815216E+00 2.11359463E+00 2.11516543E+00 2.02283747E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+00 6.65000000E+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 %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 12 2 0 15 2 3 18 4 6 21 4 9 24 2 9 27 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 3 0 12 3 3 0 15 3 3 6 21 4 6 3 18 4 6 9 24 3 6 9 27 3 9 6 21 2 12 0 15 5 24 9 27 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 21 1 3 6 9 24 2 3 6 9 27 2 12 0 3 6 2 15 0 3 6 2 9 6 3 18 1 12 0 3 18 2 15 0 3 18 2 18 3 6 21 1 21 6 9 24 2 21 6 9 27 2 15 0 -12 -3 3 0 6 -3 -18 3 9 3 -6 -21 3 6 24 -9 -27 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 7 8 9 10 6 7 7 8 9 10 10 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 ce ce c2 ha ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0