%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:52 %FLAG TITLE %FORMAT(20a4) (2R,3R,4S,5S,6R)-6-(hydroxymeth %FLAG POINTERS %FORMAT(10I8) 24 6 12 12 25 17 63 37 0 0 134 1 12 17 37 6 13 13 6 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 H2 C4 H3 C5 H4 C6 H5 O1 O2 O3 O4 O5 O6 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 2.46912165E+00 2.68050033E+00 1.27556100E+00 2.19943161E+00 1.15893828E+00 1.94431941E+00 1.20084957E+00 1.57440672E+00 1.37578365E+00 5.57784603E+00 9.49381830E-01 -7.94674503E+00 -1.09661801E+01 -1.10080914E+01 -1.10627583E+01 -1.08969354E+01 -1.08185795E+01 8.58270330E-01 8.58270330E-01 7.91394489E+00 7.76816649E+00 7.78092210E+00 7.75723311E+00 7.35634251E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 1 6 1 6 1 6 1 8 8 8 8 8 8 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 2 1 2 1 2 1 3 4 5 5 5 5 5 2 2 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 17 9 15 7 13 7 11 7 7 4 7 2 2 2 1 3 2 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.14100000E+02 3.35900000E+02 3.01500000E+02 3.26400000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.42600000E+00 1.09300000E+00 1.43900000E+00 1.10000000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.63600000E+01 6.77800000E+01 6.32100000E+01 4.70900000E+01 6.77200000E+01 6.23900000E+01 5.08400000E+01 5.09700000E+01 4.60200000E+01 5.08400000E+01 5.12900000E+01 7.23800000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92108473E+00 1.89228679E+00 1.93085858E+00 1.88774893E+00 1.90991462E+00 1.96262359E+00 1.89926811E+00 1.91776860E+00 1.94761375E+00 1.89507931E+00 1.89019239E+00 1.90607489E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 1.60000000E-01 3.83333333E-01 0.00000000E+00 1.66666667E-01 1.17500000E+00 1.44000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+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 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.78771368E+04 3.25969625E+03 4.68930885E+04 2.09814978E+03 1.32801250E+03 6.28541240E+05 3.63097246E+04 2.44050579E+04 3.61397723E+05 7.91544157E+05 4.66922514E+04 3.15360051E+04 4.58874091E+05 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.06076943E+02 1.43076527E+01 8.81685417E+01 1.14788417E+01 9.13231543E+00 5.85549272E+02 8.66220817E+01 7.10161395E+01 4.95732238E+02 6.93079947E+02 1.03606917E+02 8.51470647E+01 5.89183300E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 51 3 0 54 3 3 6 3 9 12 3 15 18 3 21 24 3 27 30 5 36 57 6 39 60 6 42 63 6 45 66 6 48 69 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 48 2 3 33 4 3 9 1 9 15 1 9 45 2 15 21 1 15 42 2 21 27 1 21 39 2 27 33 4 27 36 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 48 69 4 3 0 51 1 3 0 54 1 3 9 12 1 6 3 33 7 6 3 9 1 9 15 18 1 9 45 66 4 12 9 15 1 12 9 45 8 15 21 24 1 15 42 63 4 18 15 21 1 18 15 42 8 21 27 30 9 21 39 60 4 24 21 27 1 24 21 39 8 27 36 57 4 30 27 33 10 30 27 36 11 48 0 51 8 48 0 54 8 51 0 54 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 3 9 3 3 0 48 5 3 33 27 6 3 9 15 3 3 9 45 5 9 3 33 2 9 15 21 3 9 15 42 5 15 9 45 5 15 21 27 3 15 21 39 5 21 15 42 5 21 27 33 2 21 27 36 5 27 21 39 5 33 27 36 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 12 3 3 0 48 69 7 3 0 -48 69 8 3 33 27 30 9 3 9 15 18 3 3 9 45 66 7 3 9 -45 66 8 48 0 3 6 7 48 0 -3 6 10 51 0 3 6 3 54 0 3 6 3 6 3 33 27 9 6 3 9 12 3 6 3 9 15 3 6 3 9 45 7 6 3 -9 45 10 51 0 3 9 3 54 0 3 9 3 9 15 21 24 3 9 15 42 63 7 9 15 -42 63 8 12 9 3 33 7 12 9 -3 33 10 12 9 15 18 3 12 9 15 21 3 12 9 15 42 7 12 9 -15 42 10 12 9 45 66 11 15 9 45 66 7 15 9 -45 66 8 15 21 27 30 3 15 21 39 60 7 15 21 -39 60 8 18 15 9 45 7 18 15 -9 45 10 18 15 21 24 3 18 15 21 27 3 18 15 21 39 7 18 15 -21 39 10 18 15 42 63 11 21 15 42 63 7 21 15 -42 63 8 21 27 36 57 7 21 27 -36 57 8 24 21 15 42 7 24 21 -15 42 10 24 21 27 30 3 24 21 27 33 7 24 21 -27 33 10 24 21 27 36 7 24 21 -27 36 10 24 21 39 60 11 27 21 39 60 7 27 21 -39 60 8 30 27 21 39 3 30 27 36 57 11 51 0 3 33 7 51 0 -3 33 10 54 0 3 33 7 54 0 -3 33 10 33 27 36 57 11 51 0 48 69 11 54 0 48 69 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 33 27 1 0 3 -33 27 2 0 3 9 15 4 0 3 -9 15 5 0 3 -9 15 6 0 3 9 45 3 3 33 27 21 1 3 33 -27 21 2 3 33 27 36 9 3 9 -15 21 4 3 9 -15 21 5 3 9 -15 21 6 3 9 15 42 3 48 0 3 9 3 9 3 33 27 1 9 3 -33 27 2 9 15 -21 27 4 9 15 -21 27 5 9 15 -21 27 6 9 15 21 39 3 15 9 3 33 3 15 21 -27 33 3 15 21 27 36 3 21 15 9 45 3 27 21 15 42 3 48 0 3 33 12 48 0 -3 33 13 33 3 9 45 12 33 3 -9 45 13 33 27 21 39 12 33 27 -21 39 13 36 27 21 39 12 36 27 -21 39 13 39 21 15 42 12 39 21 -15 42 13 42 15 9 45 12 42 15 -9 45 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 12 16 17 18 19 24 3 4 5 6 7 8 10 11 12 13 15 16 17 18 19 23 24 4 5 6 10 12 16 17 18 19 5 6 7 8 9 10 12 14 15 16 17 18 19 22 23 6 7 8 12 15 16 23 7 8 9 10 11 12 13 14 15 16 21 22 23 8 9 10 14 15 16 22 9 10 11 12 13 14 15 16 20 21 22 10 11 12 13 14 15 21 11 12 13 14 15 20 21 12 13 14 20 13 14 16 17 18 19 20 14 20 15 21 16 22 23 18 19 24 19 24 24 0 0 0 0 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 h1 c3 h1 c3 h1 c3 h1 c3 h2 os oh oh oh oh oh h1 h1 ho ho ho ho ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA 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 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 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 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 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