-------------------------------------------------------------------------------- input 5 input 5 input 5 input 5 input 5 input 5 input 5 input 5 input 5 input 5 -------------------------------------------------------------------------------- MOGUL MOLECULE FILE MOGUL OUTPUT FILE MOGUL EDIT BOND_TYPES GUESS UNKNOWN_3D MOGUL EDIT BOND_TYPES STANDARDISE ALL ON MOGUL EDIT HYDROGENS GENERATE NONE MOGUL OUTPUT DISTRIBUTION ALL ON CONFIG SEARCH ALL GENERALISATION OFF CONFIG SEARCH BOND MIN_OBSERVATIONS EXACT 20 CONFIG SEARCH ANGLE MIN_OBSERVATIONS EXACT 20 CONFIG SEARCH TORSION MIN_OBSERVATIONS EXACT 40 CONFIG SEARCH RING MIN_OBSERVATIONS EXACT 20 CONFIG SEARCH BOND SELECT BEST CONFIG SEARCH ANGLE SELECT BEST CONFIG SEARCH TORSION SELECT BEST CONFIG SEARCH RING SELECT BEST CONFIG SEARCH ALL FILTER RFACTOR 0.05 CONFIG SEARCH ALL FILTER EXCLUDE_ORGANOMETALLICS CONFIG SEARCH ALL FILTER EXCLUDE_SOLVENTS CONFIG OUTPUT INVALID_FRAGMENTS EXCLUDE CONFIG CLASSIFICATION BOND UNUSUAL z-score 2 CONFIG CLASSIFICATION ANGLE UNUSUAL z-score 2 CONFIG CLASSIFICATION TORSION UNUSUAL local_density 5 WITHIN 10 CONFIG CLASSIFICATION RING UNUSUAL local_density 5 WITHIN 10 CONFIG OUTPUT FORMAT TSV CONFIG OUTPUT HEADER ON CONFIG DISTRIBUTION BOND BIN_WIDTH 0.01 CONFIG DISTRIBUTION ANGLE BIN_WIDTH 2.0 BOND ALL ANGLE ALL TORSION ALL RING ALL -------------------------------------------------------------------------------- result 5 result 5 result 5 result 5 result 5 result 5 result 5 result 5 result 5 -------------------------------------------------------------------------------- Mogul validation Mogul results Input file : data_REZ_pH_low.cif_mogul.pdb BOND CB1 CA1 1.53 1.52 0.016 0.31 BOND CG1 CB1 1.52 1.52 0.023 0.12 BOND CG1 CD1 1.52 1.52 0.019 0.00 BOND CD1 CE1 1.53 1.53 0.007 1.12 BOND CE1 NZ1 1.44 1.47 0.018 1.57 BOND CE1 CZ1 1.52 1.53 0.012 0.88 BOND OH1 CZ1 1.33 1.31 0.022 0.99 BOND OH2 CZ1 1.21 1.21 0.019 0.39 BOND CA1 C1 1.51 1.51 0.012 0.13 BOND O1 C1 1.22 1.23 0.012 0.38 BOND C1 N 1.35 1.34 0.010 0.91 BOND CA N 1.44 1.45 0.009 1.82 BOND CB CA 1.53 1.52 0.012 0.36 BOND CA C 1.52 1.52 0.010 0.21 BOND O C 1.20 1.21 0.019 0.58 BOND OXT C 1.33 1.31 0.022 0.86 ANGLE CB1 CA1 C1 110.88 112.77 1.947 0.97 ANGLE CG1 CB1 CA1 112.28 112.86 1.995 0.29 ANGLE CB1 CG1 CD1 111.68 113.65 1.956 1.01 ANGLE CG1 CD1 CE1 114.69 111.59 2.604 1.19 ANGLE CD1 CE1 NZ1 111.12 110.17 0.811 1.18 ANGLE CD1 CE1 CZ1 110.37 ANGLE CZ1 CE1 NZ1 113.51 108.69 1.054 4.58 ANGLE OH1 CZ1 CE1 112.08 115.28 2.880 1.11 ANGLE OH2 CZ1 CE1 124.76 119.05 3.112 1.84 ANGLE OH1 CZ1 OH2 123.16 124.31 1.439 0.80 ANGLE O1 C1 CA1 122.35 121.95 1.392 0.29 ANGLE CA1 C1 N 115.83 115.94 0.990 0.11 ANGLE O1 C1 N 121.76 122.89 1.123 1.00 ANGLE CA N C1 121.64 121.18 1.257 0.36 ANGLE CB CA N 110.11 110.46 1.180 0.29 ANGLE C CA N 110.61 110.39 2.226 0.10 ANGLE CB CA C 109.99 110.06 1.653 0.04 ANGLE O C CA 124.77 122.44 2.304 1.01 ANGLE OXT C CA 111.16 113.47 2.554 0.91 ANGLE OXT C O 124.04 124.31 1.439 0.19 TORSION C1 CA1 CB1 CG1 -178.02 TORSION CD1 CG1 CB1 CA1 -179.26 TORSION CE1 CD1 CG1 CB1 179.02 TORSION CG1 CD1 CE1 NZ1 -64.45 TORSION CZ1 CE1 CD1 CG1 62.40 TORSION OH1 CZ1 CE1 CD1 64.13 TORSION OH2 CZ1 CE1 CD1 -115.45 TORSION OH1 CZ1 CE1 NZ1 -170.37 TORSION OH2 CZ1 CE1 NZ1 10.05 TORSION O1 C1 CA1 CB1 72.53 TORSION CB1 CA1 C1 N -104.86 TORSION CA1 C1 N CA 179.57 TORSION O1 C1 N CA 2.16 TORSION CB CA N C1 -170.36 TORSION C CA N C1 67.86 TORSION O C CA N 22.26 TORSION OXT C CA N -159.78 TORSION O C CA CB -99.59 TORSION OXT C CA CB 78.37 Mogul RMSD for data_REZ_pH_low.cif BOND : 0.012320621179550992 ANGLE : 2.276306507434681