%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:23 %FLAG TITLE %FORMAT(20a4) 2-nitropropane %FLAG POINTERS %FORMAT(10I8) 13 5 7 5 15 6 20 4 0 0 58 1 5 6 4 5 8 3 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 O1 O2 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -2.09009781E+00 -8.54625870E-01 -2.09009781E+00 4.01801715E+00 -3.86494983E+00 -3.86494983E+00 1.15529382E+00 1.15529382E+00 1.15529382E+00 1.82223000E+00 1.15529382E+00 1.15529382E+00 1.15529382E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 7 8 8 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 3 4 4 4 5 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 10 9 2 1 3 2 1 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 2.65400000E+02 3.35900000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.53300000E+00 1.09300000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 6.52100000E+01 4.63600000E+01 4.63700000E+01 6.69600000E+01 4.86600000E+01 7.71500000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.90712209E+00 1.92108473E+00 1.92073567E+00 2.03435665E+00 1.83521450E+00 2.18393143E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 0.00000000E+00 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 6.47841731E+05 6.06829342E+05 3.79876399E+05 9.71708117E+04 8.96776989E+04 5.44261042E+04 7.51607703E+03 6.78771368E+04 6.20665997E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 1.26919150E+02 1.36131731E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 4 6 30 2 6 33 2 6 36 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 12 5 9 15 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 3 3 0 18 4 3 0 21 4 3 0 24 4 3 6 30 4 3 6 33 4 3 6 36 4 6 3 27 3 9 3 27 6 18 0 21 8 18 0 24 8 21 0 24 8 30 6 33 8 30 6 36 8 33 6 36 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 5 3 9 15 5 6 3 9 2 12 9 15 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 30 1 0 3 6 33 1 0 3 6 36 1 18 0 3 6 1 21 0 3 6 1 24 0 3 6 1 18 0 3 9 3 21 0 3 9 3 24 0 3 9 3 9 3 6 30 3 9 3 6 33 3 9 3 6 36 3 12 9 3 27 2 15 9 3 27 2 18 0 3 27 3 21 0 3 27 3 24 0 3 27 3 27 3 6 30 3 27 3 6 33 3 27 3 6 36 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 9 15 2 6 3 9 12 2 6 3 9 15 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 3 4 5 6 7 8 9 10 11 12 13 4 5 6 7 8 9 10 11 12 13 5 6 7 8 9 10 11 12 13 6 10 10 8 9 10 9 10 10 11 12 13 12 13 13 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 no o o hc hc hc h1 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 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 %FLAG IPOL %FORMAT(1I8) 0