PLATON Manual
Summary of the instructions for PLATON
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KEYWORD I SUB-KEYWORD(S) I COMMENT
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ENTRY I (nr)/(refcode) |DIR AND POSITION FDAT-FILE (ENTRY)
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NOMOVE I INO MOVE-AROUND OF INPUT ATOMS
INORG I IINORGANIC MODE
ORGA I IORGANIC MODE
ROUND I ON/OFF/(range) IROUND OPTION ON/OFF (DEF = ON, 1)
PARENTHESESI ON/OFF ILABEL PARENTHESES ON/OFF (DEF = ON)
ORMA I ICAD4-ORIENTATION MATRIX(11,12,..,33)
INCLUDE I EL1 EL2 (Me) IINCLUDE SPECIFIED ELEMENTS ONLY
EXCLUDE I EL1 EL2 (Me) IEXCLUDE SPECIFIED ELEMENTS
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DOAC IEL1 EL2 .... IDON./ACCEPT. ATOMS(DEF:N,O,CL,S,F,BR
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HBOND IP1 P2 P3 IH-BOND PARAMETERS (DEF 0.5,-.12,100)
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LINE IAT1 AT2 IEXPLICIT LINE SPECIFICATION
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LSPL IAT1 AT2 .... IEXPLICIT L.S.-PLANE SPECIFICATION
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RING IAT1 AT2 .... IEXPLICIT RING SPECIFICATION (MAX 30)
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FIT IA11 A21 A1N A2N..IFIT MOL1 (A11,A12,....,A1N) TO
I I MOL2 (A21,A22,....,A2N)
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SAVE I IUSED IN CONJ. WITH ENDS ON TAPE1
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ASYM I(AVF)(ZONEX) IASYM
I(LIST 0/1/2/3) |
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LEPAGE I(MANG) IDO LEPAGE ANALYSIS (METRIC ANGLE)
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CALC MISSYMI (EL/EQUAL/SAVE) ICHECK FOR HIGHER SYMMETRY
I (ang d1 d2) ICHANGE DEFAULT CRITERIA
I IPREPARE NEW FILE FOR SUSPECT ENTRY
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CALC NONSYMI ILOOK FOR NON-CRYST. SYMMETRY
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CALC NEWSYMI ICHECK FOR (HIGHER) SPACE GROUP SYMM
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CALC INTRA I - ICALCULATE INTRA MOLECULAR GEO-
I I METRY USING STANDARD ATOM RADII
I I D(A-B).LE.R(A)+R(B)+TOLA( =0.4)
IEL1 P1 EL2 P2 .. IUSE SPECIFIED ELEMENTAL RADII
ITOLA P1 IUSE SPECIFIED TOLERANCE VALUE
ITOLEA P1 IADDITIONAL EARTH-ALK. TOLERANCE
ITOLM P1 IADDITIONAL TOLERANCE FOR METAL-METAL
IEWLSPL IESD-WEIGHT LS-PLANES
IUWLSPL IUNIT-WEIGHT LS-PLANES
IAWLSPL IATOMIC-WEIGHT WEIGHTED LS-PLANES
INOTMA IDO NOT ANALYSE THERMAL MOTION
INOBOND IDO NOT PRINT BOND DISTANCES
INOANG IDO NOT PRINT BOND ANGLES
INOTOR IDO NOT PRINT TORSION ANGLES
INOLSP IDO NOT PRINT L.S-PLANES
INORING IDO NOT SEARCH FOR RINGS
INOSTD IDO NOT CALCULATE ST.DEV. IN PAR.
INOMOVE IDO NOT MOVE PRIMARY ATOMS
INOSYMM IDO NOT APPLY ANY SYMMETRY
INOBPA INO CALCULATION OF BOND/PLANE ANGLES
ITOLP P1 IMAX OUT OF PLANE DEV. FOR LSP(.1)
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CALC GEOM I(OMEGA/ IBONDS,ANGLE AND TORSION ANGLES (DEF)
I MOGLI/EUCLID/ I(AND GENERATE SPECIFIED FILE)
I SHELXL/CSD/ I
I PDB) I
I (NOMOVE) I DO NOT MOVE INPUT ATOMS
I (EXPAND) I OUTPUT SYMMETRY EXPANDED MOLECULES
I (BOND) (ANGLE) I
I (TORSION) I
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CALC TMA I (RMAX) ITHERMAL MOTION ANALYSIS
I (HINCL) I INCLUDE ANISOTROPIC H-ATOMS
I I (def Rmax=0.25)
I (Atmin) I (def Min numb at=6)
I (Cartesian) ILIST CARTESIAN UIJ AS WELL
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CALC INTER I - ICALCULATE INTERMOLECULAR GEOMETRY
I(NOMOVE) I WITH VAN DER WAALS RADII + TOLR=0.2
ITOLR P1 IUSE SPECIFIED TOLERANCE VALUE
IEL1 P1 EL2 P2 .. I MODIFY LISTED CONTACT RADII
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CALC HBONDSI P1 P2 P3 IHBOND - ANALYSIS
I (NONA) I No Network Analysis
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CALC COORDNI (P1) ICOORDN RADII NON C,H-ATOMS(DEF=3.6)
IEL1 P1 EL2 P2 .. ICALCULATE COORDN SPHERE GEOMETRY
I I FOR THE SPECIFIED ELEMENTS ONLY.
I (NOANG) I SUPPRESS ANGLE CALCULATION
I (FIVE (TBA)) I ANALYSE FIVE COORDINATION
I (EUCLID) I(OUTPUT ON SPECIFIED FILE TYPE)
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CALC COORDNI atom-name p1 I COORDINATION SPHERE FOR SPEC. ATOM
I (NOANG) I
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CALC METAL I (p1) IMETAL..METAL DISTANCES (DEF. 10 A )
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CALC DIST I EL (p1) I EL-EL DISTANCE SCAN
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CALC SOLV I (PROBE rad) I DETERMINE SOLVENT ACCESSIBLE AREAS
I (PSTEP n) I GRID = rad / n
I (LIST) I LIST MAP ON LISTING FILE
I (SAR) I WRITE FILE WITH SOLVENT GRID POINTS
CALC VOID I (PROBE rad) I SEARCH FOR VOIDS IN THE STRUCTURE
I (PSTEP n) I GRID = rad / n
I (LIST) I LIST MAP ON DISPLAY
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CALC SQUEEZE NCYC I (HANDLE DISORDERED SOLVENT REGION)
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CALC FCF I I CALCULATE STRUCTURE FACTORS
CALC DIFABSI(NOTHCO)(NOCHECK)I EMPIRICAL ABSORPTION CORRECTION
I I NOTHCORRECTION;DIRECTION COS CHECK
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ABSG I mu,(ng1,ng2,ng3)I GAUSSIAN INTEGRATION ABS CORRECTION
ABST I mu I MEULENAAR and TOMPA ABS. CORR.
ABSP I I PSI-SCAN ABS CORRECTION
ABSS I mu*r I SPHERICAL ABSORPTION CORRECTION
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CALC I (ALL) IDEFAULT CALCULATION OF ALL GEOMETRY
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LIST/INFO I CELL I LIST CELL DIMENSIONS ON DISPLAY
LIST/INFO I SYMM I LIST CURRENT SYMMETRY
LIST/INFO I ATOM (type)(res)I LIST CURRENT ATOM-TABLE (SELECT)
LIST/INFO I BOND (type)(res)I LIST CURRENT BOND-TABLE (SELECT)
LIST/INFO I UIJ I LIST UIJ
LIST/INFO I RADII I LIST COVALENT and V.D.WAALS RADII
LIST/INFO I IPR (IVL1(IVL2))I LIST INTEGER PARAMETER VALUE
LIST/INFO I PAR (IVL1(IVL2))I LIST REAL PARAMETER VALUE
LIST/INFO I FLAG I LIST INTERNAL FLAG VALUES
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DIST I AT1 AT2 IINTERACTIVE DISTANCE CALCULATION
ANGL I AT1 AT2 AT3 I ,, ANGLE ,,
TORS I AT1 AT2 AT3 AT4 I ,, TORSION ,,
LSPL I AT1 AT2 ..... I ,, LEAST-SQUARES PL ,,
I (DIST AT3 ..) I (TO PLANE DISTANCE)
FIT IA11 A21 A1N A2N..IFIT MOL1 (A11,A12,....,A1N) TO
I I MOL2 (A21,A22,....,A2N)
GEOM I AT1 I ,, BONDS,ANGLES FOR AT1
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PLOT I LSPL IPLOT SPECIFIED PLANE(S)
I PLAN I AUTOM. PLANE(S)
I RING I RING(S)
I RESD I RESIDUE(S)
I ALONG IPLOT WITH PLANE NORMAL UPWARDS(Y)
I PERP IPLOT DOWN PLANE NORMAL
I (DISPLAY/META) IPLOT MEDIUM (DEFAULT DISPLAY)
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PLOT I NEWMAN (AT1 AT2)INEWMAN PLOT(S) (FOR SPECIFIED BOND)
I (DISPLAY/META) IPLOT MEDIUM (DEFAULT DISPLAY)
I (COLOUR) I
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PLOT I ADE IPLOT ANISOTR. DISPLACEMENT ELLIPSOID
I (DISPLAY/META) I PLOT MEDIUM (DEFAULT DISPLAY)
I (COLOUR) ICOLOUR O,N AND HALOGENS
I (OCTANT/HETERO/ IELLIPSOID TYPE
I ENVELOPE) I
I (LABELS/NOLABEL)ILABEL PLOT
I (HATOM/NOHATOM) IH-ATOM (IN/EX)CLUDE
I (PARENT/NOPAREN)ILabels with or without parentheses
I (MARGIN marg) IOVERLAP MARGIN
I (RESIDUE resnr) IResidue number to be plotted (0=all)
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PLOT I STICK IPLOT STICK MODE
I SOLID I SOLID MODE
I CPK I SPACEFIL MODE
I (MONO/STEREO) I MONO OR STEREO PLOT
I (NET) I GLOBAL NET SHADING TYPE
I (DISPLAY/META) I PLOT MEDIUM (DEFAULT DISPLAY)
I (COLOUR) ICOLOUR O,N AND HALOGENS
I (RESIDUE resnr) IResidue number to be plotted (0=all)
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PLOT I POLY IPOLYEDER PLOT (IMPLEM IN PROGRESS)
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RADII BONDSI (LIST/TO MET/ IRESET (LIST)DEFAULT BOND PARAMETERS
I TO H/NORMAL/ALL)IFOR ADE PLOT
I(bond-type (rad))I -5 >= bondtype =< 5 and radius(Ang)
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ELLIPSOID |(C/H/Other) IPLOT TYPES OF ELLIPSOID SHAPES
I type (lines) Itype 0/1
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JOIN I At1 At2 (DASH) IADD (DASHED) BOND FOR PLOTTING
DETACH I At1 At2 IDELETE BOND FROM PLOT LIST
DEFINE I At1 TO At2 ..ATnIADD BOND TO CG
I (DASH) I (Optionally dashed)
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BOX I (ON/OFF) IOUTLINE BOX WITH TEXT ON/OFF
I (RATIO ratio) I HOR/VERT RATIO ADE PLOT
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VIEW I IDEFAULT 0,0,0
VIEW I X P1,Y P2, Z P3 IROTATE ABOUT X,Y,Z BY P1,P2,P3 ETC.
VIEW I MIN ICALCULATE MINIMUM OVERLAP ORTEP
VIEW I INVERT IINVERT VIEW-MATRIX
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HELP IMANUAL (PRINT) IGIVES (ON LINE/PRINTED) MANUAL
ISPGR ILISTS KNOWN SPACE GROUPS
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END I INORMAL END OF PROGRAM
STOP/QUIT I IFORCED END OF PROGRAM
EXIT I IFORCED END OF PROGRAM
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MENU I(ON/OFF) IMOUSE/MENU ON/OFF
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SET IPAR/IPR nr val ISET PARAMETERS
SET IPROB (10 -- 90) ISET PROBABILITY LEVEL (DEF=50)
SET IPRINTER LEVEL levISET PRINT LEVEL
SET ILABEL SIZE (size)ISET SIZE OF LABELS
SET IWINDOW fraction IMANIPULATE X-WINDOW-size
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TABLE I(SU/AC/JA/IC) IGENERATE PUBLICATION/SUPPL.MAT.TABL.
I(NOHATOM) I
I(NORESIDUE) I DO-NOT SPLIT IN RESIDUES
TABLE I CIF (LOCAL) I GENERATE CIF-FILE FOR ACC-PUBL.
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CONTOUR I ICONTOUR PLOTS (IMPL. IN PROGRESS)
I(FO/DIFF/SQUEEZE)ITYPE OF MAP (DEFAULT FO)