! PMIFST version 23.XII.2011 !------------------------------------------------------------------------ ! ! SABINA KETONE JACS 100,8166(1978) ! !------------------------------------------------------------------------ ! size 29.8 21 ! ! Comment/uncomment the box command for a colour background (useful for converting ! to transparent background (export to JPG, convert to GIF with Irfanview, ! use the background color as the transparent colour) ! box 29.8 21 fill rgb255(255,255,51) 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 ! hcolor$="white" ocolor$="white" ccolor$="white" ncolor$="white" fcolor$="white" clcolor$="white" brcolor$="white" icolor$="white" scolor$="white" uncolor$="white" dmcolor$="white" dmcolbd$="black" dumrad=0.30000 if usecol=1 then hcolor$="white" ocolor$="red" ccolor$="grey20" ncolor$="dodgerblue" fcolor$="springgreen" clcolor$="limegreen" brcolor$="mediumseagreen" icolor$="mediumorchid" scolor$="yellow" end if ! labsiz=0.96 labf$="texcmssb" ! use texcmr or texcmssb ! !------------------------------------------------------------------------ ! radmul=0.35000 tbondw=0.43268 hbondw=tbondw*0.5 shade=0.05769 circw=0.05 cirlet=0.45*labsiz ! ! scaling = 2.88452 Angstr/cm ! xorig = 15.14532 ! yorig = 9.10117 ! 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 26.99946 9.10117 aline 1.76513 9.10117 set lstyle 0 amove 27.29946 8.90117 text a ! ! C-axis ! set lstyle 9 amove 15.14532 18.85980 aline 15.14532 1.31434 set lstyle 0 amove 14.94532 19.15980 text b ! ! Y-axis ! ! !------------------------------------------------------------------------ ! ! BOND STICKS AND ATOM LABELS ! !------------------------------------------------------------------------ ! set cap round set font labf$ zmin=-1.77575 zmax=2.14356 ! ! Atom 19 ! set hei labsiz set lwidth circw if atball=1 then amove 11.73630 4.79450 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 11.73630 4.79450 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 17 - 19 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 9.39620 5.44433 aline 11.73630 4.79450 else set lwidth 2.0*shade+hbondw set color white amove 9.96900 5.28527 aline 11.46105 4.87093 set lwidth hbondw set color black amove 9.96900 5.28527 aline 11.46105 4.87093 end if ! ! Atom 14 ! set hei labsiz set lwidth circw if atball=1 then amove 16.87795 12.09975 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 16.87795 12.09975 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 20 ! set hei labsiz set lwidth circw if atball=1 then amove 6.59675 5.20933 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 6.59675 5.20933 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 17 - 20 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 9.39620 5.44433 aline 6.59675 5.20933 else set lwidth 2.0*shade+hbondw set color white amove 8.71096 5.38681 aline 6.92602 5.23697 set lwidth hbondw set color black amove 8.71096 5.38681 aline 6.92602 5.23697 end if ! ! Bond 3 - 14 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 17.26823 11.34479 aline 16.87795 12.09975 else set lwidth 2.0*shade+hbondw set color white amove 17.17102 11.53283 aline 16.92466 12.00940 set lwidth hbondw set color black amove 17.17102 11.53283 aline 16.92466 12.00940 end if ! ! Atom 18 ! set hei labsiz set lwidth circw if atball=1 then amove 9.80562 11.58164 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 9.80562 11.58164 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 15 - 18 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 9.90138 9.57517 aline 9.80562 11.58164 else set lwidth 2.0*shade+hbondw set color white amove 9.87726 10.08054 aline 9.81721 11.33880 set lwidth hbondw set color black amove 9.87726 10.08054 aline 9.81721 11.33880 end if ! ! Atom 17 ! set hei labsiz set lwidth circw if atball=1 then amove 9.39620 5.44433 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 9.39620 5.44433 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 15 - 17 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 9.90138 9.57517 aline 9.39620 5.44433 else set lwidth 2.0*shade+tbondw set color white amove 9.81303 8.85275 aline 9.48455 6.16676 set lwidth tbondw set color black amove 9.81303 8.85275 aline 9.48455 6.16676 end if ! ! Bond 17 - 21 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 9.39620 5.44433 aline 9.49519 3.38235 else set lwidth 2.0*shade+hbondw set color white amove 9.42043 4.93960 aline 9.48355 3.62488 set lwidth hbondw set color black amove 9.42043 4.93960 aline 9.48355 3.62488 end if ! ! Atom 7 ! set hei labsiz set lwidth circw if atball=1 then amove 24.04388 9.32422 circle 2.05*radmul fill Ocolor$ end if if labela=1 then amove 24.04388 9.32422 set color Ocolor$ circle cirlet fill Ocolor$ set color black rmove -0.35*labsiz -0.35*labsiz text O end if ! ! Atom 3 ! set hei labsiz set lwidth circw if atball=1 then amove 17.26823 11.34479 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 17.26823 11.34479 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 4 - 7 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 20.80543 8.95709 aline 24.04388 9.32422 else set lwidth 2.0*shade+tbondw set color white amove 21.52672 9.03886 aline 23.37879 9.24883 set lwidth tbondw set color black amove 21.52672 9.03886 aline 23.37879 9.24883 end if ! ! Bond 3 - 4 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 17.26823 11.34479 aline 20.80543 8.95709 else set lwidth 2.0*shade+tbondw set color white amove 17.89170 10.92394 aline 20.18197 9.37794 set lwidth tbondw set color black amove 17.89170 10.92394 aline 20.18197 9.37794 end if ! ! Atom 15 ! set hei labsiz set lwidth circw if atball=1 then amove 9.90138 9.57517 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 9.90138 9.57517 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 1 - 3 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 13.82081 9.90486 aline 17.26823 11.34479 else set lwidth 2.0*shade+tbondw set color white amove 14.43447 10.16118 aline 16.65457 11.08848 set lwidth tbondw set color black amove 14.43447 10.16118 aline 16.65457 11.08848 end if ! ! Bond 2 - 3 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 15.42910 13.87958 aline 17.26823 11.34479 else set lwidth 2.0*shade+tbondw set color white amove 15.75734 13.42718 aline 16.93999 11.79719 set lwidth tbondw set color black amove 15.75734 13.42718 aline 16.93999 11.79719 end if ! ! Bond 1 - 15 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 13.82081 9.90486 aline 9.90138 9.57517 else set lwidth 2.0*shade+tbondw set color white amove 13.13535 9.84720 aline 10.58683 9.63283 set lwidth tbondw set color black amove 13.13535 9.84720 aline 10.58683 9.63283 end if ! ! Bond 15 - 16 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 9.90138 9.57517 aline 6.63107 10.48715 else set lwidth 2.0*shade+tbondw set color white amove 9.32944 9.73467 aline 7.20300 10.32766 set lwidth tbondw set color black amove 9.32944 9.73467 aline 7.20300 10.32766 end if ! ! Atom 21 ! set hei labsiz set lwidth circw if atball=1 then amove 9.49519 3.38235 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 9.49519 3.38235 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 4 ! set hei labsiz set lwidth circw if atball=1 then amove 20.80543 8.95709 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 20.80543 8.95709 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Atom 22 ! set hei labsiz set lwidth circw if atball=1 then amove 3.83085 10.25353 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 3.83085 10.25353 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 4 - 6 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 20.80543 8.95709 aline 19.45302 6.02662 else set lwidth 2.0*shade+tbondw set color white amove 20.56641 8.43918 aline 19.69203 6.54454 set lwidth tbondw set color black amove 20.56641 8.43918 aline 19.69203 6.54454 end if ! ! Bond 16 - 22 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 6.63107 10.48715 aline 3.83085 10.25353 else set lwidth 2.0*shade+hbondw set color white amove 5.94564 10.42997 aline 4.16021 10.28101 set lwidth hbondw set color black amove 5.94564 10.42997 aline 4.16021 10.28101 end if ! ! Atom 9 ! set hei labsiz set lwidth circw if atball=1 then amove 13.77750 16.33685 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 13.77750 16.33685 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 2 - 9 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 15.42910 13.87958 aline 13.77750 16.33685 else set lwidth 2.0*shade+hbondw set color white amove 15.01772 14.49163 aline 13.97517 16.04275 set lwidth hbondw set color black amove 15.01772 14.49163 aline 13.97517 16.04275 end if ! ! Atom 1 ! set hei labsiz set lwidth circw if atball=1 then amove 13.82081 9.90486 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 13.82081 9.90486 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 1 - 2 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 13.82081 9.90486 aline 15.42910 13.87958 else set lwidth 2.0*shade+tbondw set color white amove 14.10785 10.61425 aline 15.14205 13.17018 set lwidth tbondw set color black amove 14.10785 10.61425 aline 15.14205 13.17018 end if ! ! Bond 1 - 5 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 13.82081 9.90486 aline 15.10670 6.56419 else set lwidth 2.0*shade+tbondw set color white amove 14.04672 9.31796 aline 14.88079 7.15109 set lwidth tbondw set color black amove 14.04672 9.31796 aline 14.88079 7.15109 end if ! ! Atom 13 ! set hei labsiz set lwidth circw if atball=1 then amove 19.97377 3.11371 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 19.97377 3.11371 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 2 ! set hei labsiz set lwidth circw if atball=1 then amove 15.42910 13.87958 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 15.42910 13.87958 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Atom 16 ! set hei labsiz set lwidth circw if atball=1 then amove 6.63107 10.48715 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 6.63107 10.48715 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Bond 6 - 13 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 19.45302 6.02662 aline 19.97377 3.11371 else set lwidth 2.0*shade+hbondw set color white amove 19.58154 5.30773 aline 19.91201 3.45916 set lwidth hbondw set color black amove 19.58154 5.30773 aline 19.91201 3.45916 end if ! ! Bond 16 - 23 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 6.63107 10.48715 aline 6.99708 13.43749 else set lwidth 2.0*shade+hbondw set color white amove 6.72066 11.20933 aline 6.95403 13.09047 set lwidth hbondw set color black amove 6.72066 11.20933 aline 6.95403 13.09047 end if ! ! Bond 16 - 24 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 6.63107 10.48715 aline 6.73234 8.42100 else set lwidth 2.0*shade+hbondw set color white amove 6.65586 9.98141 aline 6.72043 8.66403 set lwidth hbondw set color black amove 6.65586 9.98141 aline 6.72043 8.66403 end if ! ! Bond 2 - 8 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 15.42910 13.87958 aline 17.00605 14.32856 else set lwidth 2.0*shade+hbondw set color white amove 15.82188 13.99141 aline 16.81731 14.27482 set lwidth hbondw set color black amove 15.82188 13.99141 aline 16.81731 14.27482 end if ! ! Atom 6 ! set hei labsiz set lwidth circw if atball=1 then amove 19.45302 6.02662 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 19.45302 6.02662 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Atom 11 ! set hei labsiz set lwidth circw if atball=1 then amove 13.51340 3.94270 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 13.51340 3.94270 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 23 ! set hei labsiz set lwidth circw if atball=1 then amove 6.99708 13.43749 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 6.99708 13.43749 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 5 - 11 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 15.10670 6.56419 aline 13.51340 3.94270 else set lwidth 2.0*shade+hbondw set color white amove 14.71348 5.91722 aline 13.70235 4.25358 set lwidth hbondw set color black amove 14.71348 5.91722 aline 13.70235 4.25358 end if ! ! Bond 5 - 6 ! set lstyle 0 if longst=1 then set lwidth tbondw amove 15.10670 6.56419 aline 19.45302 6.02662 else set lwidth 2.0*shade+tbondw set color white amove 15.86681 6.47017 aline 18.69290 6.12064 set lwidth tbondw set color black amove 15.86681 6.47017 aline 18.69290 6.12064 end if ! ! Bond 6 - 12 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 19.45302 6.02662 aline 21.04594 6.45626 else set lwidth 2.0*shade+hbondw set color white amove 19.84614 6.13266 aline 20.85704 6.40531 set lwidth hbondw set color black amove 19.84614 6.13266 aline 20.85704 6.40531 end if ! ! Atom 5 ! set hei labsiz set lwidth circw if atball=1 then amove 15.10670 6.56419 circle 2.22*radmul fill Ccolor$ end if if labela=1 then amove 15.10670 6.56419 set color Ccolor$ circle cirlet fill Ccolor$ set color black rmove -0.35*labsiz -0.35*labsiz text C end if ! ! Atom 24 ! set hei labsiz set lwidth circw if atball=1 then amove 6.73234 8.42100 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 6.73234 8.42100 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Bond 5 - 10 ! set lstyle 0 if longst=1 then set lwidth hbondw amove 15.10670 6.56419 aline 14.57909 7.26506 else set lwidth 2.0*shade+hbondw set color white amove 14.97649 6.73716 aline 14.64166 7.18194 set lwidth hbondw set color black amove 14.97649 6.73716 aline 14.64166 7.18194 end if ! ! Atom 8 ! set hei labsiz set lwidth circw if atball=1 then amove 17.00605 14.32856 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 17.00605 14.32856 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 12 ! set hei labsiz set lwidth circw if atball=1 then amove 21.04594 6.45626 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 21.04594 6.45626 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! ! Atom 10 ! set hei labsiz set lwidth circw if atball=1 then amove 14.57909 7.26506 circle 1.07*radmul fill hcolor$ end if if labelh=1 then amove 14.57909 7.26506 set color hcolor$ circle cirlet fill hcolor$ set color black rmove -0.35*labsiz -0.35*labsiz text H end if ! end translate ! !------------------------------------------------------------------------ ! set font texcmr set hei 0.7 amove 1 20.0 text {\setfont{texcmb}PMIFST}_{11: 7:16 \, 4/ 1/2012} ! PMIFST version 23.XII.2011 !------------------------------------------------------------------------ !