%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:48 %FLAG TITLE %FORMAT(20a4) 1-nitroethane %FLAG POINTERS %FORMAT(10I8) 10 5 5 4 11 4 13 2 0 0 40 1 4 4 2 5 8 2 5 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 N1 O1 O2 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -2.04818652E+00 -1.34116128E+00 4.12006203E+00 -3.83214969E+00 -3.83214969E+00 1.16804943E+00 1.16804943E+00 1.16804943E+00 1.71471843E+00 1.71471843E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 7 8 8 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 3 4 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 8 7 3 2 4 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) 6.52100000E+01 4.63600000E+01 4.63700000E+01 6.69600000E+01 4.86600000E+01 7.71500000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90712209E+00 1.92108473E+00 1.92073567E+00 2.03435665E+00 1.83521450E+00 2.18393143E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 15 2 0 18 2 0 21 2 3 24 4 3 27 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 6 12 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 3 27 2 3 0 15 3 3 0 18 3 3 0 21 3 6 3 24 5 6 3 27 5 15 0 18 7 15 0 21 7 18 0 21 7 24 3 27 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 3 6 12 4 9 6 12 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 0 3 6 2 18 0 3 6 2 21 0 3 6 2 9 6 3 24 1 9 6 3 27 1 12 6 3 24 1 12 6 3 27 1 15 0 3 24 2 15 0 3 27 2 18 0 3 24 2 18 0 3 27 2 21 0 3 24 2 21 0 3 27 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 6 12 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 5 9 10 9 10 7 8 9 10 8 9 10 9 10 10 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 no o o hc hc hc h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+00 1.50000000E+00 1.50000000E+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 7.90000000E-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