%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:30 %FLAG TITLE %FORMAT(20a4) pentanal %FLAG POINTERS %FORMAT(10I8) 16 5 10 5 23 4 33 5 0 0 76 1 5 4 5 5 8 10 5 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.67827383E+00 -1.43591724E+00 -1.37031696E+00 -3.62077101E+00 1.02609771E+01 -9.54666297E+00 6.39602730E-01 6.39602730E-01 6.39602730E-01 6.63291720E-01 6.63291720E-01 9.71248590E-01 9.71248590E-01 1.19173842E+00 1.19173842E+00 -1.78578540E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 8 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 1.60000000E+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 1 1 2 3 4 4 4 4 4 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 13 9 6 3 4 3 2 3 2 3 2 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.28300000E+02 6.48000000E+02 3.10500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.21400000E+00 1.11230000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.37900000E+01 6.80300000E+01 4.61100000E+01 4.72000000E+01 5.42800000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92911325E+00 2.14867576E+00 1.99665752E+00 1.91427794E+00 2.11062757E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 0.00000000E+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 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 6.47841731E+05 5.74393458E+05 3.79876399E+05 9.71708117E+04 8.61541883E+04 5.44261042E+04 7.51607703E+03 7.18621074E+04 6.37148278E+04 3.93690817E+04 5.34045360E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 1.26919150E+02 1.12529845E+02 1.11805549E+02 2.17257828E+01 1.07908863E+02 9.56748258E+01 9.40124296E+01 1.81057616E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 2 3 30 2 6 33 2 6 36 2 9 39 2 9 42 2 12 45 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 3 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 3 30 2 3 0 18 2 3 0 21 2 3 0 24 2 3 6 33 2 3 6 36 2 6 3 27 2 6 3 30 2 6 9 39 2 6 9 42 2 9 6 33 2 9 6 36 2 9 12 45 5 12 9 39 6 12 9 42 6 15 12 45 7 18 0 21 8 18 0 24 8 21 0 24 8 27 3 30 8 33 6 36 8 39 9 42 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 3 9 12 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 33 4 0 3 6 36 4 3 6 9 39 4 3 6 9 42 4 18 0 3 6 4 21 0 3 6 4 24 0 3 6 4 6 9 12 45 6 9 6 3 27 4 9 6 3 30 4 12 9 6 33 5 12 9 6 36 5 15 12 9 39 7 15 12 -9 39 8 15 12 9 42 7 15 12 -9 42 8 18 0 3 27 9 18 0 3 30 9 21 0 3 27 9 21 0 3 30 9 24 0 3 27 9 24 0 3 30 9 27 3 6 33 9 27 3 6 36 9 30 3 6 33 9 30 3 6 36 9 33 6 9 39 9 33 6 9 42 9 36 6 9 39 9 36 6 9 42 9 39 9 12 45 6 42 9 12 45 6 9 45 -12 -15 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 5 6 9 12 15 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 7 8 9 10 11 12 13 3 4 5 7 8 9 10 11 12 13 14 15 4 5 6 7 8 9 10 11 12 13 14 15 16 5 6 10 11 12 13 14 15 16 6 12 13 14 15 16 14 15 16 8 9 10 11 9 10 11 10 11 11 12 13 12 13 13 14 15 14 15 15 16 16 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 c3 c3 c o hc hc hc hc hc hc hc hc hc h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0