%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:08 %FLAG TITLE %FORMAT(20a4) 1-nitrobutane %FLAG POINTERS %FORMAT(10I8) 16 5 9 6 21 6 29 6 0 0 76 1 6 6 6 5 9 7 5 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -1.73658519E+00 -1.40676156E+00 -1.73658519E+00 -1.39582818E+00 4.16744001E+00 -3.83214969E+00 -3.83214969E+00 7.32536460E-01 7.32536460E-01 7.32536460E-01 8.32759110E-01 8.32759110E-01 1.23729417E+00 1.23729417E+00 1.71654066E+00 1.71654066E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 7 8 8 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 1.40100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 4 4 4 4 4 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 13 9 6 3 2 4 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 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 4.63700000E+01 6.52100000E+01 4.63600000E+01 6.69600000E+01 4.86600000E+01 7.71500000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90712209E+00 1.92108473E+00 2.03435665E+00 1.83521450E+00 2.18393143E+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 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 2.00000000E+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 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 21 2 0 24 2 0 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 4 9 45 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 3 12 15 5 12 18 5 %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 4 6 9 45 4 9 6 36 2 9 6 39 2 12 9 42 6 12 9 45 6 21 0 24 8 21 0 27 8 24 0 27 8 30 3 33 8 36 6 39 8 42 9 45 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 3 9 12 15 5 9 12 18 5 15 12 18 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 4 0 3 6 39 4 3 6 9 42 5 3 6 9 45 5 21 0 3 6 4 24 0 3 6 4 27 0 3 6 4 9 6 3 30 4 9 6 3 33 4 12 9 6 36 5 12 9 6 39 5 15 12 9 42 6 15 12 9 45 6 18 12 9 42 6 18 12 9 45 6 21 0 3 30 7 21 0 3 33 7 24 0 3 30 7 24 0 3 33 7 27 0 3 30 7 27 0 3 33 7 30 3 6 36 7 30 3 6 39 7 33 3 6 36 7 33 3 6 39 7 36 6 9 42 5 36 6 9 45 5 39 6 9 42 5 39 6 9 45 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 5 6 9 12 15 6 6 9 12 18 6 %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 7 8 9 10 11 12 13 14 15 16 5 6 7 11 12 13 14 15 16 6 7 13 14 15 16 7 15 16 15 16 9 10 11 12 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 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 no o o 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.55000000E+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 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 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 %FLAG IPOL %FORMAT(1I8) 0