ATOMS V6.0 (5/12/03) Date: 03/18/05 Time: 17:46:52 File: Untitled.str Title: Glutaric Acid Listing from List Input command, File menu Close this window or click on graphics window to return to normal operating mode ++++++ Current unit cell +++++++++++++++++++++++++++++++++++++++++++++++++ System: Unit cartes. a, b, c, alpha, beta, gamma: 1.0000 1.0000 1.0000 90.0000 90.0000 90.0000 ++++++ Current atom symmetry +++++++++++++++++++++++++++++++++++++++++++++ NON-CENTRIC Space group: P_m_m_2 Lattice: P Symmetry operations: 1 X,Y,Z 2 -X,-Y,Z 3 -X,Y,Z 4 X,-Y,Z Symmetry origin: Point group from file ++++++ Current boundary option +++++++++++++++++++++++++++++++++++++++++++ Boundary option: Molecule Face symmetry: Atom symmetry Lattice translations (A, B, C) - (0/1) for (on/off): 1 1 1 ++++++ Current crystal display forms +++++++++++++++++++++++++++++++++++++ No crystal forms present ++++++ Current Input Atoms +++++++++++++++++++++++++++++++++++++++++++++++ No. Label Fractional coordinates Type Radius Iso-T-fac Type 1 C1 0.0000 0.0000 0.0000 6 0.7500 0.000 0 2 C2 0.0000 0.9430 0.3330 6 0.7500 0.000 0 3 C3 0.0000 1.8860 0.0000 6 0.7500 0.000 0 4 H1 0.5200 0.0000 -0.2330 1 0.4000 0.000 0 5 H2 0.5200 0.9430 0.5660 1 0.4000 0.000 0 6 H3 0.0000 2.4000 -1.1000 1 0.4000 0.000 0 7 O1 0.0000 2.7940 0.4190 8 0.7500 0.000 0 8 O2 0.0000 1.7940 -0.9960 8 0.7500 0.000 0 No. Label Rim color Fill color Rim pat. Fill pat. Pen no. 1 C1 0 0 0 85 85 85 15 2 1 2 C2 0 0 0 85 85 85 15 2 1 3 C3 0 0 0 85 85 85 15 2 1 4 H1 0 0 0 0 255 0 15 8 1 5 H2 0 0 0 0 255 0 15 8 1 6 H3 0 0 0 0 255 0 15 8 1 7 O1 0 0 0 255 0 0 15 5 1 8 O2 0 0 0 255 0 0 15 5 1 ++++++ Current Input Bonds ++++++++++++++++++++++++++++++++++++++++++++++ Distances No. Atom types Min. Max. Radius 1 6 6 0.4000 1.2000 0.100 2 6 8 0.4000 1.2000 0.100 3 6 1 0.4000 1.2000 0.100 4 8 1 0.4000 1.2000 0.100 ++++++ Display of Crystal Edges+++++++++++++++++++++++++++++++++++++++++++ Display crystal and/or atoms_______________ Atoms Back edges of crystal______________________ Solid Dashes - length (in.), factor______________ 0.200 0.450 B/w shades - front/back edges______________ 15 15 Pen numbers - front/back edges_____________ 0 0 Color (rgb) for screen - front edges_______ 255 255 0 Color (rgb) for screen - back edges________ 0 0 255 ++++++ Perspective, Stereopairs +++++++++++++++++++++++++++++++++++++++++++ Perspective________________________________ Off Perspective distance (angstroms)___________ 50.000 Stereopair display_________________________ Off Stereopair rotation angle__________________ 2.0 ++++++ Rims & Edges, Widths +++++++++++++++++++++++++++++++++++++++++++++ Rims for atoms__________________________________________ On Edges for polyhedra_____________________________________ On Rims for bonds__________________________________________ On Widths(screen, dot-matrix) - Crystal edges, axes/cell___ 0 0 Widths(screen, dot-matrix) - Atom rims__________________ 0 0 Widths(screen, dot-matrix) - Polyhedron edges___________ 0 0 Widths(screen, dot-matrix) - Bond rims__________________ 0 0 ++++++ Shading ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Illumination vector___________________ 0.905 -0.302 0.302 Number of shading zones_______________ 16 Darkness angle (degrees)______________ 110.0 Darkest bc.shade (fraction)______________ 0.10 Shading for atoms_____________________ Off Shading for bonds_____________________ Off Shading for polyhedra_________________ Off Use initial shades____________________ Off Front/back fading_____________________ Off ++++++ Background Color (Color Display)+++++++++++++++++++++++++++++++++++ Color (rgb) for background__________ 170 170 170 ++++++ Structure Axes or Unit Cell Display ++++++++++++++++++++++++++++++ Axes or cell______________ None Screen color______________ 0 0 0 B/W shade_________________ 15 Pen number________________ 0 Scale factor for axes_____ 0.500 Primitive/Bravais cell____ Bravais ++++++ Parameters for thermal ellipsoid plots Ellipses (NPLANE)_____________ 4 Back sides (NDOT)_____________ 0 Forward axes (NLINE)__________ 6 Reverse axes (NDASH)__________ 0 Bond type (NBOND)_____________ 4 Bond bc.taper (TAPER)____________ 0.375 C value for ellip. (SCAL2)____ 1.540 Retrace resolution (DISP)_____ 0.000 A0 in dR(x) = A0 + A1x________ 0.000 A1 in dR(x) = A0 + A1x________ 0.000 Use b/w shades________________ Yes ++++++ Scaling, Centering, Displacements+++++++++++++++++++++++++++++++++++ Current scale mode_______________________________ Each bc.view max Fixed factor (in./angstrom) - screen__________ 1.0000 Fixed factor (in./angstrom) - printer_________ 1.0000 Fixed factor (in./angstrom) - pen plot________ 1.0000 Centering________________________________________ on Displacements____________________________________ 0.0000 0.2585 ++++++ Initial Orientation++++++++++++++++++++++++++++++++++++++++++++++++++ Initial rotations (degrees) on x, y, z________ 0.00 0.00 0.00 Initial orthographic rotation_________________ On ++++++ Calculation Output++++++++++++++++++++++++++++++++++++++++++++++++++ Output destination________________________ No output Printout of calculation output: Faces __________________________________ no print Atoms - unit cell ______________________ no print Atoms - Cartesian ______________________ no print All atoms ______________________________ no print Polyhedra ______________________________ no print Bonds __________________________________ no print Bond angles ____________________________ None Interfragment bonds only _______________ no