! PMIFST version 16.II.2016 !------------------------------------------------------------------------ ! ! SABINA KETONE JACS 100,8166(1978) ! ! plotted from data in file: ! D:\papers\web\struct\pmifst\sabket_2a.pmi ! !------------------------------------------------------------------------ ! 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 with element names ! 0,1,2,2 = ball&stick, all atoms labelled with atom numbers ! 0,1,0,0 = ball&stick, no labels ! 1,0,0,0 = long sticks only ! longst=0 atball=1 labelh=2 labela=2 ! ! 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" hbcolor$="grey10" hbstyle=55 dmcolor$="white" dmcolbd$="black" dumrad=0.30000 hbmult=0.3 if usecol=1 then hcolor$="white" ocolor$="red" ccolor$="grey20" ncolor$="dodgerblue" fcolor$="springgreen" clcolor$="limegreen" brcolor$="mediumseagreen" icolor$="mediumorchid" scolor$="yellow" hbcolor$="dodgerblue" end if ! labsiz=1.23 labf$="texcmssb" ! use texcmr or texcmssb ! !------------------------------------------------------------------------ ! radmul=0.45000 tbondw=0.57690 hbondw=tbondw*0.5 shade=0.09615 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 11.73630 4.79450 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 19 labsiz=labsiz*2.0 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 10.13266 5.23982 aline 11.38241 4.89277 set lwidth hbondw set color black amove 10.13266 5.23982 aline 11.38241 4.89277 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 16.87795 12.09975 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 14 labsiz=labsiz*2.0 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 6.59675 5.20933 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 20 labsiz=labsiz*2.0 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 8.51517 5.37037 aline 7.02010 5.24486 set lwidth hbondw set color black amove 8.51517 5.37037 aline 7.02010 5.24486 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 17.14325 11.58656 aline 16.93801 11.98358 set lwidth hbondw set color black amove 17.14325 11.58656 aline 16.93801 11.98358 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 9.80562 11.58164 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 18 labsiz=labsiz*2.0 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 9.87037 10.22493 aline 9.82052 11.26942 set lwidth hbondw set color black amove 9.87037 10.22493 aline 9.82052 11.26942 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 9.39620 5.44433 circle 2.22*radmul fill Ccolor$ rmove -0.6*labsiz -0.35*labsiz text 17 labsiz=labsiz*2.0 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 9.78779 8.64634 aline 9.50979 6.37317 set lwidth tbondw set color black amove 9.78779 8.64634 aline 9.50979 6.37317 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 9.42735 4.79540 aline 9.48022 3.69417 set lwidth hbondw set color black amove 9.42735 4.79540 aline 9.48022 3.69417 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 circle 2.05*radmul fill Ocolor$ rmove -0.35*labsiz -0.35*labsiz text O end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 24.04388 9.32422 circle 2.05*radmul fill Ocolor$ rmove -0.35*labsiz -0.35*labsiz text 7 labsiz=labsiz*2.0 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 17.26823 11.34479 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text 3 labsiz=labsiz*2.0 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 21.73281 9.06223 aline 23.18877 9.22728 set lwidth tbondw set color black amove 21.73281 9.06223 aline 23.18877 9.22728 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 9.90138 9.57517 circle 2.22*radmul fill Ccolor$ rmove -0.6*labsiz -0.35*labsiz text 15 labsiz=labsiz*2.0 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 18.06983 10.80369 aline 20.00384 9.49819 set lwidth tbondw set color black amove 18.06983 10.80369 aline 20.00384 9.49819 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 14.60980 10.23441 aline 16.47924 11.01524 set lwidth tbondw set color black amove 14.60980 10.23441 aline 16.47924 11.01524 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 12.93951 9.83073 aline 10.78267 9.64931 set lwidth tbondw set color black amove 12.93951 9.83073 aline 10.78267 9.64931 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 15.85112 13.29792 aline 16.84620 11.92645 set lwidth tbondw set color black amove 15.85112 13.29792 aline 16.84620 11.92645 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 9.16603 9.78024 aline 7.36641 10.28209 set lwidth tbondw set color black amove 9.16603 9.78024 aline 7.36641 10.28209 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 9.49519 3.38235 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 21 labsiz=labsiz*2.0 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 20.80543 8.95709 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text 4 labsiz=labsiz*2.0 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 3.83085 10.25353 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 22 labsiz=labsiz*2.0 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 20.49812 8.29120 aline 19.76032 6.69251 set lwidth tbondw set color black amove 20.49812 8.29120 aline 19.76032 6.69251 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 5.74980 10.41363 aline 4.25432 10.28886 set lwidth hbondw set color black amove 5.74980 10.41363 aline 4.25432 10.28886 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 13.77750 16.33685 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text 9 labsiz=labsiz*2.0 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 14.90019 14.66650 aline 14.03165 15.95872 set lwidth hbondw set color black amove 14.90019 14.66650 aline 14.03165 15.95872 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 13.82081 9.90486 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text 1 labsiz=labsiz*2.0 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 14.18986 10.81694 aline 15.06004 12.96750 set lwidth tbondw set color black amove 14.18986 10.81694 aline 15.06004 12.96750 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 14.11126 9.15027 aline 14.81624 7.31878 set lwidth tbondw set color black amove 14.11126 9.15027 aline 14.81624 7.31878 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 19.97377 3.11371 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 13 labsiz=labsiz*2.0 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 15.42910 13.87958 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text 2 labsiz=labsiz*2.0 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 6.63107 10.48715 circle 2.22*radmul fill Ccolor$ rmove -0.6*labsiz -0.35*labsiz text 16 labsiz=labsiz*2.0 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 19.61826 5.10234 aline 19.89437 3.55785 set lwidth hbondw set color black amove 19.61826 5.10234 aline 19.89437 3.55785 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 6.74626 11.41566 aline 6.94173 12.99132 set lwidth hbondw set color black amove 6.74626 11.41566 aline 6.94173 12.99132 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 6.66294 9.83691 aline 6.71702 8.73346 set lwidth hbondw set color black amove 6.66294 9.83691 aline 6.71702 8.73346 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 15.93410 14.02336 aline 16.76338 14.25947 set lwidth hbondw set color black amove 15.93410 14.02336 aline 16.76338 14.25947 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 19.45302 6.02662 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text 6 labsiz=labsiz*2.0 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 13.51340 3.94270 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 11 labsiz=labsiz*2.0 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 6.99708 13.43749 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 23 labsiz=labsiz*2.0 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 14.60113 5.73237 aline 13.75633 4.34241 set lwidth hbondw set color black amove 14.60113 5.73237 aline 13.75633 4.34241 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 16.08398 6.44331 aline 18.47573 6.14750 set lwidth tbondw set color black amove 16.08398 6.44331 aline 18.47573 6.14750 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 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text C end if if labela=2 then labsiz=labsiz*0.5 set hei labsiz amove 15.10670 6.56419 circle 2.22*radmul fill Ccolor$ rmove -0.35*labsiz -0.35*labsiz text 5 labsiz=labsiz*2.0 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 19.95846 6.16295 aline 20.80307 6.39075 set lwidth hbondw set color black amove 19.95846 6.16295 aline 20.80307 6.39075 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 6.73234 8.42100 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 24 labsiz=labsiz*2.0 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 17.00605 14.32856 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text 8 labsiz=labsiz*2.0 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 14.93928 6.78658 aline 14.65954 7.15819 set lwidth hbondw set color black amove 14.93928 6.78658 aline 14.65954 7.15819 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 21.04594 6.45626 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 12 labsiz=labsiz*2.0 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 circle 1.07*radmul fill hcolor$ rmove -0.35*labsiz -0.35*labsiz text H end if if labelh=2 then labsiz=labsiz*0.5 set hei labsiz amove 14.57909 7.26506 circle 1.07*radmul fill hcolor$ rmove -0.6*labsiz -0.35*labsiz text 10 labsiz=labsiz*2.0 end if ! end translate ! !------------------------------------------------------------------------ ! set font texcmr set hei 0.7 amove 1 20.0 text {\setfont{texcmb}PMIFST}_{ 9:43:35 \,17/ 2/2016} set hei 0.5 amove 1 0.5 text SABINA KETONE JACS 100,8166(1978) ! ! PMIFST version 16.II.2016 !------------------------------------------------------------------------ !