%VERSION VERSION_STAMP = V0001.000 DATE = 04/28/22 23:05:06 %FLAG TITLE %FORMAT(20a4) URA %FLAG POINTERS %FORMAT(10I8) 8 4 4 3 6 3 10 1 0 0 26 1 3 3 1 3 4 2 4 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C O N N1 H H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) 6.43247190E+00 -7.28892000E+00 -7.32536460E+00 -7.32536460E+00 3.87223875E+00 3.87223875E+00 3.87223875E+00 3.87223875E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 7 7 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 1 1 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) URA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.22900000E+02 4.00100000E+02 4.03200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22470000E+00 1.39940000E+00 1.01290000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.76000000E+01 7.50990000E+01 7.19000000E+01 3.96000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.05774407E+00 2.05006462E+00 1.97623716E+00 2.05861674E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 6.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 0.00000000E+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) 8.19971662E+05 5.74393458E+05 3.79876399E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.55666448E+02 5.64885984E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 12 3 6 15 3 9 18 3 9 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 12 1 0 6 15 1 0 9 18 1 0 9 21 1 12 6 15 4 18 9 21 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 6 2 3 0 9 2 6 0 9 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 12 1 3 0 6 15 1 3 0 9 18 1 3 0 9 21 1 6 0 9 18 1 6 0 9 21 1 9 0 6 12 1 9 0 6 15 1 0 12 -6 -15 2 0 18 -9 -21 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 -9 -6 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 0 8 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 o n n hn hn hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.55000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0