%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:15 %FLAG TITLE %FORMAT(20a4) pentan-1-amine %FLAG POINTERS %FORMAT(10I8) 19 5 13 5 29 4 39 7 0 0 94 1 5 4 7 5 9 7 5 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) -1.68374052E+00 -1.46142846E+00 -1.36485027E+00 -2.22858729E+00 2.76614514E+00 -1.65258039E+01 6.08624820E-01 6.08624820E-01 6.08624820E-01 6.88802940E-01 6.88802940E-01 7.43469840E-01 7.43469840E-01 6.86980710E-01 6.86980710E-01 9.40270680E-01 9.40270680E-01 6.27393789E+00 6.27393789E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 7 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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 12 9 6 4 3 2 3 2 3 2 3 2 3 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 3.20600000E+02 3.35900000E+02 3.94100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.47000000E+00 1.09300000E+00 1.01800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.61800000E+01 4.63600000E+01 4.71300000E+01 4.93900000E+01 3.94300000E+01 3.91800000E+01 4.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92649525E+00 1.92108473E+00 1.91846674E+00 1.91846674E+00 1.89106506E+00 1.91200902E+00 1.86977203E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 3.00000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+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 %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 %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 9.95480466E+05 9.44293233E+05 9.71708117E+04 8.96776989E+04 7.51607703E+03 6.78771368E+04 6.20665997E+04 4.98586848E+03 3.25969625E+03 2.56678134E+03 2.12601181E+03 1.07193646E+02 5.94667300E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.26919150E+02 1.36131731E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 1.76949863E+01 1.43076527E+01 2.06278363E+01 2.09604198E+01 2.59456373E+00 1.93248820E+00 9.37598976E-02 %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 4 12 48 4 15 51 5 15 54 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 3 %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 4 9 12 48 4 12 9 39 2 12 9 42 2 12 15 51 5 12 15 54 5 15 12 45 6 15 12 48 6 18 0 21 7 18 0 24 7 21 0 24 7 27 3 30 7 33 6 36 7 39 9 42 7 45 12 48 8 51 15 54 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 3 %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 5 6 9 12 48 5 9 6 3 27 4 9 6 3 30 4 9 12 15 51 6 9 12 15 54 6 12 9 6 33 4 12 9 6 36 4 15 12 9 39 5 15 12 9 42 5 18 0 3 27 7 18 0 3 30 7 21 0 3 27 7 21 0 3 30 7 24 0 3 27 7 24 0 3 30 7 27 3 6 33 7 27 3 6 36 7 30 3 6 33 7 30 3 6 36 7 33 6 9 39 7 33 6 9 42 7 36 6 9 39 7 36 6 9 42 7 39 9 12 45 5 39 9 12 48 5 42 9 12 45 5 42 9 12 48 5 45 12 15 51 6 45 12 15 54 6 48 12 15 51 6 48 12 15 54 6 %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 %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 17 5 6 10 11 12 13 14 15 16 17 18 19 6 12 13 14 15 16 17 18 19 14 15 16 17 18 19 8 9 10 11 9 10 11 10 11 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 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 n3 hc hc hc hc hc hc hc hc hc h1 h1 hn hn %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.55000000E+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 7.90000000E-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