%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:06 %FLAG TITLE %FORMAT(20a4) 1-bromohexane %FLAG POINTERS %FORMAT(10I8) 20 4 13 6 31 5 43 10 0 0 101 1 6 5 10 4 7 8 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 Br1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) -1.67280714E+00 -1.45049508E+00 -1.44867285E+00 -1.42862832E+00 -1.48693968E+00 -1.29378330E-01 -3.30370299E+00 6.19558200E-01 6.19558200E-01 6.19558200E-01 6.99736320E-01 6.99736320E-01 7.47114300E-01 7.47114300E-01 7.56225450E-01 7.56225450E-01 1.01498211E+00 1.01498211E+00 1.31200560E+00 1.31200560E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 35 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 1.20100000E+01 7.99000000E+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 1 2 3 3 3 3 3 3 3 3 3 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 13 10 7 4 4 3 2 3 2 3 2 3 2 3 2 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 3.37300000E+02 2.29500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.96600000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.30300000E+01 4.63600000E+01 4.31200000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90677303E+00 1.92108473E+00 1.79838803E+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 5.50000000E-01 0.00000000E+00 1.50000000E-01 %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 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 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 %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 %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 2.89195183E+06 7.94009451E+06 9.71708117E+04 2.81062990E+05 7.51607703E+03 6.78771368E+04 1.98627819E+05 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.57467951E+03 3.65230869E+03 1.26919150E+02 3.02147540E+02 2.17257828E+01 1.06076943E+02 2.54002077E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 2 9 45 2 12 48 2 12 51 2 15 54 4 15 57 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 1 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 3 33 2 3 0 21 2 3 0 24 2 3 0 27 2 3 6 36 2 3 6 39 2 6 3 30 2 6 3 33 2 6 9 42 2 6 9 45 2 9 6 36 2 9 6 39 2 9 12 48 2 9 12 51 2 12 9 42 2 12 9 45 2 12 15 54 4 12 15 57 4 15 12 48 2 15 12 51 2 18 15 54 5 18 15 57 5 21 0 24 6 21 0 27 6 24 0 27 6 30 3 33 6 36 6 39 6 42 9 45 6 48 12 51 6 54 15 57 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 1 12 15 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 4 0 3 6 39 4 3 6 9 42 4 3 6 9 45 4 21 0 3 6 4 24 0 3 6 4 27 0 3 6 4 6 9 12 48 4 6 9 12 51 4 9 6 3 30 4 9 6 3 33 4 9 12 15 54 5 9 12 15 57 5 12 9 6 36 4 12 9 6 39 4 15 12 9 42 4 15 12 9 45 4 18 15 12 48 6 18 15 -12 48 7 18 15 12 51 6 18 15 -12 51 7 21 0 3 30 8 21 0 3 33 8 24 0 3 30 8 24 0 3 33 8 27 0 3 30 8 27 0 3 33 8 30 3 6 36 8 30 3 6 39 8 33 3 6 36 8 33 3 6 39 8 36 6 9 42 8 36 6 9 45 8 39 6 9 42 8 39 6 9 45 8 42 9 12 48 8 42 9 12 51 8 45 9 12 48 8 45 9 12 51 8 48 12 15 54 5 48 12 15 57 5 51 12 15 54 5 51 12 15 57 5 %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 1 6 9 -12 15 2 6 9 -12 15 3 9 12 15 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 10 11 12 13 14 3 4 5 8 9 10 11 12 13 14 15 16 4 5 6 8 9 10 11 12 13 14 15 16 17 18 5 6 7 11 12 13 14 15 16 17 18 19 20 6 7 13 14 15 16 17 18 19 20 7 15 16 17 18 19 20 17 18 19 20 9 10 11 12 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 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 c3 br hc hc hc hc hc hc hc hc hc hc hc h1 h1 %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 %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 %FLAG IROTAT %FORMAT(10I8) 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 1.70000000E+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 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 7.20000000E-01 8.00000000E-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