%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:38 %FLAG TITLE %FORMAT(20a4) acetonitrile %FLAG POINTERS %FORMAT(10I8) 6 4 3 2 6 1 3 0 0 0 16 1 2 1 0 3 3 1 4 0 0 0 0 0 0 0 0 0 6 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 N1 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) -8.10892350E-01 3.79206063E+00 -6.84976257E+00 1.29013884E+00 1.29013884E+00 1.29013884E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 7 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 4 3 2 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.68300000E+02 3.37300000E+02 1.01450000E+03 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.09200000E+00 1.13800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.81000000E+01 4.82500000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 3.11541405E+00 1.91549968E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+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) 1.04308023E+06 1.44516921E+06 2.00225638E+06 9.95480466E+05 1.37922058E+06 9.44293233E+05 9.71708117E+04 1.34628441E+05 8.96776989E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 9.36048820E+02 1.29687909E+03 7.36907417E+02 1.02097219E+03 8.01323529E+02 1.26919150E+02 1.75844238E+02 1.36131731E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 9 2 0 12 2 0 15 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 9 2 3 0 12 2 3 0 15 2 9 0 12 3 9 0 15 3 12 0 15 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 0 3 6 1 12 0 3 6 1 15 0 3 6 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 3 4 5 6 4 5 6 5 6 6 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 c1 n1 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 %FLAG IPOL %FORMAT(1I8) 0