! PMIFST version 19.VIII.2010 !------------------------------------------------------------------------ ! ! alanine amide, conf 1, Lavrich et al J.Phys.Chem.A 103,4661 (1999) ! !------------------------------------------------------------------------ ! size 29.8 21 ! ! Uncomment the box command if you want to convert the diagram to ! a transparent background (export to JPG, convert to GIF with Irfanview, ! use the faint background color as the transparent colour) ! ! box 29.8 21 fill grey1 nobox ! ! ! PLOT CUSTOMISATION, set the first four control variables as follows: ! 0,1,0,1 = default, ball&stick, heavy atom labels only ! 0,1,1,1 = ball&stick, all atoms labelled ! 0,1,0,0 = ball&stick, no labels ! 1,0,0,0 = long sticks only ! longst=0 atball=1 labelh=0 labela=1 ! ! setting usecol=1 will fill atomic circles with predefined colours ! usecol=1 ! ocolor$="white" ccolor$="white" ncolor$="white" fcolor$="white" clcolor$="white" brcolor$="white" icolor$="white" scolor$="white" uncolor$="white" if usecol=1 then ocolor$="red" ccolor$="grey20" ncolor$="dodgerblue" fcolor$="springgreen" clcolor$="limegreen" brcolor$="mediumseagreen" icolor$="mediumorchid" scolor$="yellow" end if ! labsiz=1.30 labf$="texcmssb" ! use texcmr or texcmssb ! !------------------------------------------------------------------------ ! radmul=0.40000 hbondw=0.15000 tbondw=0.30000 shade=0.05 circw=0.05 cirlet=0.45*labsiz ! ! scaling = 3.40975 Angstr/cm ! xorig = 14.94921 ! yorig = 10.57858 ! amove 1.0 -1.5 begin translate 0.00000 0.00000 ! !------------------------------------------------------------------------ ! ! PRINCIPAL AXES ! !------------------------------------------------------------------------ ! set lwidth 0.015 set hei 1.0 set font texcmmi ! ! A-axis ! set lstyle 9 amove 24.32688 10.57858 aline 4.68536 10.57858 set lstyle 0 amove 24.62688 10.37858 text a ! ! C-axis ! set lstyle 9 amove 14.94921 18.93015 aline 14.94921 1.38469 set lstyle 0 amove 14.74921 19.23015 text b ! ! Y-axis ! ! !------------------------------------------------------------------------ ! ! BOND STICKS AND ATOM LABELS ! !------------------------------------------------------------------------ ! set cap round set font labf$ ! ! Atom 5 ! set hei labsiz set lwidth circw if atball=1 then amove 12.46775 8.32353 circle 1.26*radmul fill white end if if labelh=1 then amove 12.46775 8.32353 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 4 - 5 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 12.55949 9.83809 aline 12.46775 8.32353 else set lwidth 2.0*shade+hbondw set color white amove 12.53385 9.41470 aline 12.48007 8.52698 set lwidth hbondw set color black amove 12.53385 9.41470 aline 12.48007 8.52698 end if ! ! Atom 2 ! set hei labsiz set lwidth circw if atball=1 then amove 10.62307 16.09115 circle 1.26*radmul fill white end if if labelh=1 then amove 10.62307 16.09115 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 1 - 2 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 9.99197 14.11402 aline 10.62307 16.09115 else set lwidth 2.0*shade+hbondw set color white amove 10.17546 14.68886 aline 10.53133 15.80373 set lwidth hbondw set color black amove 10.17546 14.68886 aline 10.53133 15.80373 end if ! ! Atom 4 ! set hei labsiz set lwidth circw if atball=1 then amove 12.55949 9.83809 circle 2.63*radmul fill Ccolor$ end if if labela=1 then amove 12.55949 9.83809 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 1 - 4 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 9.99197 14.11402 aline 12.55949 9.83809 else set lwidth 2.0*shade+tbondw set color white amove 10.50989 13.25148 aline 12.02058 10.73560 set lwidth tbondw set color black amove 10.50989 13.25148 aline 12.02058 10.73560 end if ! ! Atom 11 ! set hei labsiz set lwidth circw if atball=1 then amove 20.45642 7.62510 circle 2.42*radmul fill Ocolor$ end if if labela=1 then amove 20.45642 7.62510 set color Ocolor$ circle cirlet fill Ocolor$ set color black rmove -0.35*labsiz -0.35*labsiz text O end if ! ! Bond 4 - 10 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 12.55949 9.83809 aline 17.62628 10.54746 else set lwidth 2.0*shade+tbondw set color white amove 13.57749 9.98062 aline 16.60829 10.40493 set lwidth tbondw set color black amove 13.57749 9.98062 aline 16.60829 10.40493 end if ! ! Bond 1 - 3 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 9.99197 14.11402 aline 6.60268 13.39800 else set lwidth 2.0*shade+hbondw set color white amove 9.00494 13.90550 aline 7.09620 13.50226 set lwidth hbondw set color black amove 9.00494 13.90550 aline 7.09620 13.50226 end if ! ! Atom 3 ! set hei labsiz set lwidth circw if atball=1 then amove 6.60268 13.39800 circle 1.26*radmul fill white end if if labelh=1 then amove 6.60268 13.39800 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 10 - 11 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 17.62628 10.54746 aline 20.45642 7.62510 else set lwidth 2.0*shade+tbondw set color white amove 18.33903 9.81149 aline 19.79922 8.30372 set lwidth tbondw set color black amove 18.33903 9.81149 aline 19.79922 8.30372 end if ! ! Atom 1 ! set hei labsiz set lwidth circw if atball=1 then amove 9.99197 14.11402 circle 2.52*radmul fill Ncolor$ end if if labela=1 then amove 9.99197 14.11402 set color Ncolor$ circle cirlet fill Ncolor$ set color black rmove -0.35*labsiz -0.35*labsiz text N end if ! ! Bond 4 - 6 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 12.55949 9.83809 aline 10.67012 6.35398 else set lwidth 2.0*shade+tbondw set color white amove 12.17887 9.13620 aline 11.05074 7.05588 set lwidth tbondw set color black amove 12.17887 9.13620 aline 11.05074 7.05588 end if ! ! Atom 10 ! set hei labsiz set lwidth circw if atball=1 then amove 17.62628 10.54746 circle 2.63*radmul fill Ccolor$ end if if labela=1 then amove 17.62628 10.54746 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 10 - 12 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 17.62628 10.54746 aline 18.59109 14.61565 else set lwidth 2.0*shade+tbondw set color white amove 17.84411 11.46597 aline 18.38174 13.73292 set lwidth tbondw set color black amove 17.84411 11.46597 aline 18.38174 13.73292 end if ! ! Atom 7 ! set hei labsiz set lwidth circw if atball=1 then amove 7.13428 5.47075 circle 1.26*radmul fill white end if if labelh=1 then amove 7.13428 5.47075 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 6 - 7 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 10.67012 6.35398 aline 7.13428 5.47075 else set lwidth 2.0*shade+hbondw set color white amove 9.67679 6.10585 aline 7.61159 5.58998 set lwidth hbondw set color black amove 9.67679 6.10585 aline 7.61159 5.58998 end if ! ! Atom 12 ! set hei labsiz set lwidth circw if atball=1 then amove 18.59109 14.61565 circle 2.52*radmul fill Ncolor$ end if if labela=1 then amove 18.59109 14.61565 set color Ncolor$ circle cirlet fill Ncolor$ set color black rmove -0.35*labsiz -0.35*labsiz text N end if ! ! Bond 6 - 8 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 10.67012 6.35398 aline 12.73298 3.25107 else set lwidth 2.0*shade+hbondw set color white amove 11.25133 5.47974 aline 12.45370 3.67116 set lwidth hbondw set color black amove 11.25133 5.47974 aline 12.45370 3.67116 end if ! ! Atom 8 ! set hei labsiz set lwidth circw if atball=1 then amove 12.73298 3.25107 circle 1.26*radmul fill white end if if labelh=1 then amove 12.73298 3.25107 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 6 ! set hei labsiz set lwidth circw if atball=1 then amove 10.67012 6.35398 circle 2.63*radmul fill Ccolor$ end if if labela=1 then amove 10.67012 6.35398 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 12 - 14 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 18.59109 14.61565 aline 15.94844 16.47421 else set lwidth 2.0*shade+hbondw set color white amove 17.81531 15.16125 aline 16.33633 16.20141 set lwidth hbondw set color black amove 17.81531 15.16125 aline 16.33633 16.20141 end if ! ! Bond 12 - 13 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 18.59109 14.61565 aline 21.73134 15.00116 else set lwidth 2.0*shade+hbondw set color white amove 19.51314 14.72884 aline 21.27031 14.94456 set lwidth hbondw set color black amove 19.51314 14.72884 aline 21.27031 14.94456 end if ! ! Atom 14 ! set hei labsiz set lwidth circw if atball=1 then amove 15.94844 16.47421 circle 1.26*radmul fill white end if if labelh=1 then amove 15.94844 16.47421 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 6 - 9 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 10.67012 6.35398 aline 10.75504 7.76626 else set lwidth 2.0*shade+hbondw set color white amove 10.69399 6.75103 aline 10.74357 7.57547 set lwidth hbondw set color black amove 10.69399 6.75103 aline 10.74357 7.57547 end if ! ! Atom 13 ! set hei labsiz set lwidth circw if atball=1 then amove 21.73134 15.00116 circle 1.26*radmul fill white end if if labelh=1 then amove 21.73134 15.00116 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 9 ! set hei labsiz set lwidth circw if atball=1 then amove 10.75504 7.76626 circle 1.26*radmul fill white end if if labelh=1 then amove 10.75504 7.76626 set color white circle cirlet fill white set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! end translate ! !------------------------------------------------------------------------ ! set hei 0.7 amove 1 20.0 text {\bf PMIFST}_{14:54:29 \, 18/ 8/2010} ! PMIFST version 19.VIII.2010 !------------------------------------------------------------------------ !