%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:46 %FLAG TITLE %FORMAT(20a4) (2R,3R,4R,5R)-hexane-1,2,3,4,5, %FLAG POINTERS %FORMAT(10I8) 26 4 14 11 28 14 69 27 0 0 136 1 11 14 27 4 6 10 4 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 H2 C4 H3 C5 H4 C6 O1 O2 O3 O4 O5 O6 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 2.13018687E+00 2.21218722E+00 1.12249368E+00 2.14476471E+00 1.02773772E+00 2.14476471E+00 1.02773772E+00 2.21218722E+00 1.12249368E+00 2.13018687E+00 -1.10645806E+01 -1.09461356E+01 -1.10044470E+01 -1.10044470E+01 -1.09461356E+01 -1.10645806E+01 8.65559250E-01 8.65559250E-01 8.65559250E-01 8.65559250E-01 7.43652063E+00 7.49665422E+00 7.71349959E+00 7.71349959E+00 7.49665422E+00 7.43652063E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 1 6 1 6 1 6 8 8 8 8 8 8 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 2 1 2 1 2 1 3 3 3 3 3 3 2 2 2 2 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 15 9 16 7 14 7 11 7 7 4 4 2 2 4 3 2 1 2 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) 3.03100000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.63600000E+01 6.32100000E+01 6.77200000E+01 4.70900000E+01 5.09700000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92108473E+00 1.93085858E+00 1.90991462E+00 1.88774893E+00 1.91776860E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 1.60000000E-01 0.00000000E+00 1.66666667E-01 1.17500000E+00 1.44000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+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) 1.04308023E+06 6.78771368E+04 3.25969625E+03 7.91544157E+05 4.66922514E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.06076943E+02 1.43076527E+01 6.93079947E+02 1.03606917E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 48 3 0 51 3 3 6 3 9 12 3 15 18 3 21 24 3 27 54 3 27 57 3 30 60 4 33 63 4 36 66 4 39 69 4 42 72 4 45 75 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 45 2 3 9 1 3 42 2 9 15 1 9 39 2 15 21 1 15 36 2 21 27 1 21 33 2 27 30 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 45 75 4 3 0 48 1 3 0 51 1 3 9 12 1 3 42 72 4 6 3 9 1 6 3 42 5 9 15 18 1 9 39 69 4 12 9 15 1 12 9 39 5 15 21 24 1 15 36 66 4 18 15 21 1 18 15 36 5 21 27 54 1 21 27 57 1 21 33 63 4 24 21 27 1 24 21 33 5 27 30 60 4 30 27 54 5 30 27 57 5 45 0 48 5 45 0 51 5 48 0 51 6 54 27 57 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 2 0 3 42 3 3 0 45 3 3 9 15 2 3 9 39 3 9 3 42 3 9 15 21 2 9 15 36 3 15 9 39 3 15 21 27 2 15 21 33 3 21 15 36 3 21 27 30 3 27 21 33 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 12 1 0 3 42 72 5 0 3 -42 72 6 3 0 45 75 5 3 0 -45 75 6 3 9 15 18 1 3 9 39 69 5 3 9 -39 69 6 45 0 3 6 5 45 0 -3 6 7 48 0 3 6 1 51 0 3 6 1 6 3 9 12 1 6 3 9 15 1 6 3 9 39 5 6 3 -9 39 7 6 3 42 72 8 48 0 3 9 1 51 0 3 9 1 9 3 42 72 5 9 3 -42 72 6 9 15 21 24 1 9 15 36 66 5 9 15 -36 66 6 12 9 3 42 5 12 9 -3 42 7 12 9 15 18 1 12 9 15 21 1 12 9 15 36 5 12 9 -15 36 7 12 9 39 69 8 15 9 39 69 5 15 9 -39 69 6 15 21 27 54 1 15 21 27 57 1 15 21 33 63 5 15 21 -33 63 6 18 15 9 39 5 18 15 -9 39 7 18 15 21 24 1 18 15 21 27 1 18 15 21 33 5 18 15 -21 33 7 18 15 36 66 8 21 15 36 66 5 21 15 -36 66 6 21 27 30 60 5 21 27 -30 60 6 24 21 15 36 5 24 21 -15 36 7 24 21 27 30 5 24 21 -27 30 7 24 21 27 54 1 24 21 27 57 1 24 21 33 63 8 27 21 33 63 5 27 21 -33 63 6 33 21 27 54 5 33 21 -27 54 7 33 21 27 57 5 33 21 -27 57 7 48 0 3 42 5 48 0 -3 42 7 51 0 3 42 5 51 0 -3 42 7 48 0 45 75 8 51 0 45 75 8 54 27 30 60 8 57 27 30 60 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 2 0 3 -9 15 3 0 3 -9 15 4 0 3 9 39 1 3 9 15 21 2 3 9 -15 21 3 3 9 -15 21 4 3 9 15 36 1 45 0 3 9 1 9 15 21 27 2 9 15 -21 27 3 9 15 -21 27 4 9 15 21 33 1 15 9 3 42 1 15 21 27 30 1 21 15 9 39 1 27 21 15 36 1 30 27 21 33 9 30 27 -21 33 10 33 21 15 36 9 33 21 -15 36 10 36 15 9 39 9 36 15 -9 39 10 39 9 3 42 9 39 9 -3 42 10 45 0 3 42 9 45 0 -3 42 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 14 15 16 17 18 25 26 3 4 5 6 7 8 13 14 15 16 17 18 24 25 26 4 5 6 14 15 16 17 18 25 5 6 7 8 9 10 12 13 14 15 16 17 18 23 24 25 6 7 8 13 14 15 24 7 8 9 10 11 12 13 14 15 19 20 22 23 24 8 9 10 12 13 14 23 9 10 11 12 13 14 19 20 21 22 23 10 11 12 13 19 20 22 11 12 13 19 20 21 22 12 19 20 21 13 19 20 22 14 23 15 24 16 17 18 25 17 18 26 18 26 26 20 21 21 0 0 0 0 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 h1 c3 h1 c3 h1 c3 h1 c3 oh oh oh oh oh oh h1 h1 h1 h1 ho ho ho ho ho ho %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 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 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 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0