%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:26 %FLAG TITLE %FORMAT(20a4) pentyl %FLAG POINTERS %FORMAT(10I8) 26 6 16 9 37 9 52 15 0 0 129 1 9 9 15 7 13 17 6 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 C6 O2 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.66916268E+00 -1.45778400E+00 -1.43956170E+00 -1.99169739E+00 2.59303329E+00 -8.49159180E+00 1.16367608E+01 -9.28972854E+00 -2.55658869E+00 -1.71471843E+00 6.08624820E-01 6.08624820E-01 6.08624820E-01 6.66936180E-01 6.66936180E-01 8.69203710E-01 8.69203710E-01 8.49159180E-01 8.49159180E-01 1.19902734E+00 1.19902734E+00 1.41040602E+00 1.41040602E+00 8.54625870E-01 8.54625870E-01 8.54625870E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 8 6 8 6 6 1 1 1 1 1 1 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 1.20100000E+01 1.60000000E+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 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 2 3 4 1 1 5 5 5 5 5 5 5 5 5 6 6 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 11 10 10 10 4 6 5 4 3 2 3 2 3 2 3 2 1 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 3.01500000E+02 3.35900000E+02 4.11300000E+02 6.48000000E+02 3.28300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.34300000E+00 1.21400000E+00 1.50800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.77800000E+01 4.63600000E+01 6.36300000E+01 5.08400000E+01 7.59300000E+01 6.92600000E+01 6.37900000E+01 4.72000000E+01 6.80300000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89228679E+00 1.92108473E+00 2.00957296E+00 1.89926811E+00 2.15251549E+00 1.95407147E+00 1.92911325E+00 1.91427794E+00 2.14867576E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 8.00000000E-01 3.83000000E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.83333333E-01 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 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+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 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.24822270E+05 5.57281136E+05 8.19971662E+05 6.47841731E+05 3.70622491E+05 5.74393458E+05 3.79876399E+05 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 5.99015525E+02 5.19163331E+02 5.31102864E+02 6.26720080E+02 5.29252520E+02 5.55666448E+02 5.64885984E+02 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 2 9 54 2 12 57 4 12 60 4 24 63 2 24 66 2 27 69 2 27 72 2 27 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 3 15 18 5 18 21 6 18 24 7 24 27 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 3 0 30 2 3 0 33 2 3 0 36 2 3 6 45 2 3 6 48 2 6 3 39 2 6 3 42 2 6 9 51 2 6 9 54 2 9 6 45 2 9 6 48 2 9 12 57 4 9 12 60 4 12 9 51 2 12 9 54 2 15 12 57 6 15 12 60 6 18 24 63 10 18 24 66 10 24 27 69 2 24 27 72 2 24 27 75 2 27 24 63 2 27 24 66 2 30 0 33 12 30 0 36 12 33 0 36 12 39 3 42 12 45 6 48 12 51 9 54 12 57 12 60 13 63 24 66 12 69 27 72 12 69 27 75 12 72 27 75 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 3 12 15 18 5 15 18 21 7 15 18 24 8 18 24 27 9 21 18 24 11 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 4 0 3 6 48 4 3 6 9 51 4 3 6 9 54 4 30 0 3 6 4 33 0 3 6 4 36 0 3 6 4 6 9 12 57 5 6 9 12 60 5 9 6 3 39 4 9 6 3 42 4 12 9 6 45 4 12 9 6 48 4 15 12 9 51 10 15 12 -9 51 11 15 12 9 54 10 15 12 -9 54 11 15 18 24 63 12 15 18 24 66 12 18 15 12 57 13 18 15 12 60 13 18 24 27 69 5 18 24 27 72 5 18 24 27 75 5 21 18 24 63 14 21 18 -24 63 15 21 18 24 66 14 21 18 -24 66 15 30 0 3 39 16 30 0 3 42 16 33 0 3 39 16 33 0 3 42 16 36 0 3 39 16 36 0 3 42 16 39 3 6 45 16 39 3 6 48 16 42 3 6 45 16 42 3 6 48 16 45 6 9 51 16 45 6 9 54 16 48 6 9 51 16 48 6 9 54 16 51 9 12 57 5 51 9 12 60 5 54 9 12 57 5 54 9 12 60 5 63 24 27 69 16 63 24 27 72 16 63 24 27 75 16 66 24 27 69 16 66 24 27 72 16 66 24 27 75 16 %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 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 15 5 9 12 15 18 6 9 12 -15 18 7 12 15 18 21 8 12 15 -18 21 9 12 15 18 24 9 15 18 24 27 12 21 18 24 27 12 24 21 -18 -15 17 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 16 17 3 4 5 11 12 13 14 15 16 17 18 19 4 5 6 11 12 13 14 15 16 17 18 19 20 21 5 6 7 14 15 16 17 18 19 20 21 6 7 8 9 16 17 18 19 20 21 7 8 9 10 18 19 20 21 22 23 8 9 10 20 21 22 23 24 25 26 9 10 22 23 10 22 23 24 25 26 22 23 24 25 26 12 13 14 15 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 0 23 24 25 26 24 25 26 25 26 26 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 c3 os c o c3 c3 hc hc hc hc hc hc hc hc hc h1 h1 hc hc hc hc hc %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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+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 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 7.20000000E-01 8.50000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0