%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:03 %FLAG TITLE %FORMAT(20a4) N-methylacetamide %FLAG POINTERS %FORMAT(10I8) 12 7 7 4 14 4 19 3 0 0 47 1 4 4 3 7 10 8 7 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 N1 C3 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -3.21988041E+00 1.20212513E+01 -1.10008025E+01 -1.06381787E+01 1.53249543E+00 1.16804943E+00 1.16804943E+00 1.16804943E+00 5.55597927E+00 7.47114300E-01 7.47114300E-01 7.47114300E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 7 6 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+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 2 3 4 1 5 5 5 6 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 6 8 4 2 1 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.28300000E+02 3.37300000E+02 6.48000000E+02 4.78200000E+02 3.30600000E+02 4.10200000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.21400000E+00 1.34500000E+00 1.46000000E+00 1.00900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.80300000E+01 6.78600000E+01 4.72000000E+01 6.39200000E+01 4.92100000E+01 7.58300000E+01 4.98200000E+01 4.60400000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14867576E+00 2.00974750E+00 1.91427794E+00 2.11795796E+00 2.06751792E+00 2.12982620E+00 1.90799476E+00 2.03819637E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 2.00000000E+00 0.00000000E+00 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 0.00000000E+00 0.00000000E+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 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 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 9.24822270E+05 8.19971662E+05 6.47841731E+05 5.74393458E+05 3.79876399E+05 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 9.71708117E+04 8.61541883E+04 5.44261042E+04 8.96776989E+04 7.51607703E+03 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.07193646E+02 1.39982777E-01 6.78771368E+04 6.01816484E+04 3.69471530E+04 6.20665997E+04 4.98586848E+03 5.94667300E+01 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 1.26919150E+02 1.12529845E+02 1.11805549E+02 1.36131731E+02 2.17257828E+01 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01 2.59456373E+00 9.37598976E-02 1.06076943E+02 9.40505980E+01 9.21192136E+01 1.13252061E+02 1.76949863E+01 1.93248820E+00 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 9 24 6 12 27 7 12 30 7 12 33 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 9 4 9 12 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 15 3 3 0 18 3 3 0 21 3 3 9 24 5 9 12 27 7 9 12 30 7 9 12 33 7 12 9 24 8 15 0 18 9 15 0 21 9 18 0 21 9 27 12 30 10 27 12 33 10 30 12 33 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 4 6 3 9 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 3 9 12 27 2 3 9 12 30 2 3 9 12 33 2 15 0 3 6 3 15 0 -3 6 4 18 0 3 6 3 18 0 -3 6 4 21 0 3 6 3 21 0 -3 6 4 6 3 9 24 5 6 3 -9 24 1 15 0 3 9 6 18 0 3 9 6 21 0 3 9 6 24 9 12 27 2 24 9 12 30 2 24 9 12 33 2 3 12 -9 -24 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 1 6 3 9 12 1 0 9 -3 -6 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 5 6 7 8 9 10 11 12 9 10 11 12 7 8 8 0 10 11 12 11 12 12 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 c o n c3 hc hc hc hn h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.55000000E+00 1.70000000E+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 8.50000000E-01 7.90000000E-01 7.20000000E-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