%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:49 %FLAG TITLE %FORMAT(20a4) pyrrole %FLAG POINTERS %FORMAT(10I8) 10 5 5 5 10 5 20 5 0 0 41 1 5 5 5 6 8 3 6 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 C4 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -3.58250418E+00 -3.58250418E+00 -3.10143546E+00 -3.30005853E+00 -3.10143546E+00 2.73334500E+00 2.73334500E+00 2.95383483E+00 5.29175592E+00 2.95383483E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 7 6 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 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 1 3 3 4 5 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 8 7 6 5 2 1 1 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) 5.04000000E+02 4.18300000E+02 3.47200000E+02 4.38800000E+02 3.50100000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.37100000E+00 1.42900000E+00 1.08500000E+00 1.37100000E+00 1.08300000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.29100000E+01 4.71900000E+01 6.81600000E+01 4.71400000E+01 4.83500000E+01 6.89400000E+01 4.70200000E+01 5.02200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90974009E+00 2.25339556E+00 1.99299233E+00 2.10940584E+00 2.14483604E+00 1.91811767E+00 2.19038915E+00 2.08846188E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.70000000E+00 4.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 7.62451550E+04 7.91627154E+04 5.71629601E+03 6.37148278E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 2.27577561E+03 2.12601181E+03 8.90987508E+01 6.63368273E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.15327881E+02 1.66953734E+01 1.50233639E+01 1.82891803E+01 2.09604198E+01 2.33864085E+00 2.01792524E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 3 6 21 5 9 24 6 12 27 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 0 3 2 3 6 1 6 9 4 9 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 27 2 0 3 18 4 3 0 15 4 3 6 21 2 6 3 18 5 6 9 24 7 9 6 21 8 9 12 27 8 12 0 15 5 12 9 24 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 9 1 0 3 6 3 3 0 12 3 3 6 9 1 6 9 12 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 9 24 1 0 3 6 21 2 3 0 12 27 2 3 6 9 24 1 15 0 3 6 2 6 9 12 27 1 9 6 3 18 2 15 0 12 9 2 12 0 3 18 2 12 9 6 21 1 15 0 12 27 2 15 0 3 18 2 18 3 6 21 2 21 6 9 24 1 24 9 12 27 1 15 0 -12 -3 3 0 6 -3 -18 3 3 21 -6 -9 3 6 12 -9 -24 3 0 27 -12 -9 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 -9 6 1 0 3 -6 9 2 3 0 -12 9 2 3 6 -9 12 1 12 0 -3 6 2 %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 6 7 8 9 10 6 7 8 9 10 7 10 8 9 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) cc cc cd na cd ha ha h4 hn h4 %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 1.70000000E+00 1.55000000E+00 1.70000000E+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 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0