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Text File  |  1994-07-10  |  107KB  |  3,235 lines
  1. % hetaromh.sty
  2. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  3. \typeout{XyMTeX for Drawing Chemical Structural Formulas. Version 1.00}
  4. \typeout{       -- Released December 1, 1993 by Shinsaku Fujita}
  5. \typeout{}
  6. \typeout{}
  7. % Copyright (C) 1993 by Shinsaku Fujita, all rights reserved.
  8. %
  9. % This file is a part of the macro package ``XyMTeX'' which has been 
  10. % designed for typesetting chemical structural formulas.
  11. %
  12. % This file is to be contained in the ``xymtex'' directory which is 
  13. % an input directory for TeX. It is a LaTeX optional style file and 
  14. % should be used only within LaTeX, because several macros of the file 
  15. % are based on LaTeX commands. 
  16. %
  17. % For the review of XyMTeX, see
  18. %  (1)  Shinsaku Fujita, ``Typesetting structural formulas with the text
  19. %    formatter TeX/LaTeX'', Computers and Chemistry, in press.    
  20. % The following book deals with an application of TeX/LaTeX to 
  21. % preparation of manuscripts of chemical fields:
  22. %  (2)  Shinsaku Fujita, ``LaTeX for Chemists and Biochemists'' 
  23. %    Tokyo Kagaku Dozin, Tokyo (1993) [in Japanese].  
  24. %
  25. % Copying of this file is authorized only if either
  26. %  (1) you make absolutely no changes to your copy, including name and 
  27. %     directory name; or
  28. %  (2) if you do make changes, 
  29. %     (a) you name it something other than the names included in the 
  30. %         ``xymtex'' directory and 
  31. %     (b) you are requested to leave this notice intact.
  32. % This restriction ensures that all standard styles are identical.
  33. %
  34. % Please report any bugs, comments, suggestions, etc. to:
  35. %   Shinsaku Fujita, 
  36. %   Ashigara Research Laboratories, Fuji Photo Film Co., Ltd., 
  37. %   Minami-Ashigara, Kanagawa-ken, 250-01, Japan.
  38. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  39. \def\j@urnalname{hetaromh}
  40. \def\versi@ndate{December 01, 1993}
  41. \def\versi@nno{ver1.00}
  42. \def\copyrighth@lder{SF} % Shinsaku Fujita
  43. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  44. %\typeout{XyMTeX Macro File `\j@urnalname' (\versi@nno) <\versi@ndate>\space%
  45. % [\copyrighth@lder]}
  46. %
  47. % **********************************
  48. % * hetaromh.sty: list of commands *
  49. % **********************************
  50. %
  51. % <Conventions for bond-setting>
  52. %
  53. %     \hbonda
  54. %     \hbondf
  55. %     \hbondb
  56. %     \hbondc
  57. %     \hbondd
  58. %     \hbonde
  59. %     \hbondvert
  60. %     \hbondverti
  61. %
  62. %     \hskbonda
  63. %     \hskbondf
  64. %     \hskbondc
  65. %     \hskbondd
  66. %     \hskbondb
  67. %     \hskbonde
  68. %     \hskbondvert
  69. %     \hskbondverti
  70. %
  71. %  <Six-membered heterocycles (horizontal)>
  72. %
  73. %    Basic Macros
  74. %
  75. %     \sixheteroh                \@sixheteroh
  76. %     \sixheterohi               \@sixheterohi
  77. %
  78. %    Application Macros
  79. %
  80. %     \pyridineh                 \@pyridineh
  81. %     \pyridinehi                \@pyridinehi
  82. %     \pyrazineh                 \@pyrazineh
  83. %     \pyrimidineh               \@pyrimidineh
  84. %     \pyrimidinehi              \@pyrimidinehi
  85. %     \pyridazineh               \@pyridazineh
  86. %     \pyridazinehi              \@pyridazinehi
  87. %     \triazineh                 \@triazineh
  88. %     \triazinehi                \@triazinehi
  89. %
  90. %  <Five-membered heterocycles (horizontal)>
  91. %
  92. %    Basic Macros
  93. %
  94. %     \fiveheteroh               \@fiveheteroh
  95. %     \fiveheterohi              \@fiveheterohi
  96. %
  97. %    Application Macros
  98. %
  99. %     \pyrroleh                  \@pyrroleh
  100. %     \pyrazoleh                 \@pyrazoleh
  101. %     \imidazoleh                \@imidazoleh
  102. %     \isoxazoleh                \@isoxazoleh
  103. %     \oxazoleh                  \@oxazoleh
  104. %     \pyrrolehi                 \@pyrrolehi
  105. %     \pyrazolehi                \@pyrazolehi
  106. %     \imidazolehi               \@imidazolehi
  107. %     \isoxazolehi               \@isoxazolehi
  108. %     \oxazolehi                 \@oxazolehi
  109. %
  110. %  <Six-Six fused heterocycles (horizontal)>
  111. %
  112. %    Basic Macros
  113. %
  114. %     \decaheteroh               \@decaheteroh
  115. %     \decaheterohi              \@decaheterohi
  116. %
  117. %    Application Macros
  118. %
  119. %     \quinolineh                \@quinolineh
  120. %     \quinolinehi               \@quinolinehi
  121. %     \isoquinolineh             \@isoquinolineh
  122. %     \isoquinolinehi            \@isoquinolinehi
  123. %     \quinoxalineh              \@quinoxalineh
  124. %     \quinazolineh              \@quinazolineh
  125. %     \quinazolinehi             \@quinazolinehi
  126. %     \cinnolineh                \@cinnolineh
  127. %     \cinnolinehi               \@cinnolinehi
  128. %     \pteridineh                \@pteridineh
  129. %     \pteridinehi               \@pteridinehi
  130. %
  131. %  <Six-Five fused heterocycles (horizontal)>
  132. %
  133. %    Basic Macros
  134. %
  135. %     \nonaheteroh               \@nonaheteroh
  136. %     \nonaheterohi              \@nonaheterohi
  137. %
  138. %    Application Macros
  139. %
  140. %     \purineh                   \@purineh
  141. %     \purinehi                  \@purinehi
  142. %     \indoleh                   \@indoleh
  143. %     \indolehi                  \@indolehi
  144. %     \indolizineh               \@indolizineh
  145. %     \indolizinehi              \@indolizinehi
  146. %     \isoindoleh                \@isoindoleh
  147. %     \isoindolehi               \@isoindolehi
  148. %     \benzofuraneh              \@benzofuraneh
  149. %     \benzofuranehi             \@benzofuranehi
  150. %     \isobenzofuraneh           \@isobenzofuraneh
  151. %     \isobenzofuranehi          \@isobenzofuranehi
  152. %     \benzoxazoleh              \@benzoxazoleh
  153. %     \benzoxazolehi             \@benzoxazolehi
  154. %
  155. %   <Building units>
  156. %
  157. %     \sixunith                  \@sixunith
  158. %     \fiveunith                 \@fiveunith
  159. %     \fiveunithi                \@fiveunithi
  160. %
  161. % *************************
  162. % * input of basic macros *
  163. % *************************
  164. \@ifundefined{setsixringv}{\input chemstr.sty\relax}{}%
  165. \unitlength=0.1pt%
  166. %% ****************************
  167. %% * various flags (switches) *
  168. %% ****************************
  169. %\newif\if@gclip \@gclipfalse%
  170. %\newif\if@hclip \@hclipfalse%
  171. %\newif\if@iclip \@iclipfalse%
  172. %\newif\if@jclip \@jclipfalse%
  173. %\def\iniflag{%
  174. %\@aclipfalse \@bclipfalse\@cclipfalse\@clipfalse\@eclipfalse%
  175. %\@fclipfalse\@gclipfalse\@hclipfalse\@iclipfalse\@jclipfalse%
  176. %\@clipfusefalse}%
  177. %\def\iniatom{%
  178. %\def\aaa{}\def\bbb{}\def\ccc{}\def\ddd{}\def\eee{}\def\fff{}%
  179. %\def\ggg{}\def\hhh{}\def\iii{}\def\jjj{}%
  180. %\def\@aaa{}\def\@bbb{}\def\@ccc{}\def\@ddd{}\def\@eee{}\def\@fff{}%
  181. %}%
  182. %\def\resetbdsw{\gdef\@aaa{a}\gdef\@bbb{b}\gdef\@ccc{c}%
  183. %\gdef\@ddd{d}\gdef\@eee{e}\gdef\@fff{f}}%
  184. %
  185. \iniatom%
  186. % ******************************
  187. % * setting inner double bonds *
  188. % ******************************
  189. % These macros are used in \sixhetero and \fivehetero for setting 
  190. % inner double bonds in accordance with the presence or the absence of 
  191. % hetero atoms. The following numbering is adopted in this macro. 
  192. %
  193. %                                   b
  194. %                          (bbb) 2      3  (ccc)
  195. %                            a    -----    c
  196. %                               *       *
  197. %   the original point ===> 1 * (aaa)     * 4  (ddd)
  198. %          (0,0)                *       *  c
  199. %                            f    -----
  200. %                          (fff) 6      5  (eee)
  201. %                                   e
  202. %
  203. % bond between 1 and 2
  204. \def\hbonda{%
  205.   \ifx\aaa\empty%
  206.    \ifx\bbb\empty%
  207.      \put(42,6){\line(3,5){78}}%           %double bond 1-2
  208.    \else%
  209.      \put(42,6){\line(3,5){62}}%           %double bond 1-2
  210.    \fi%
  211.   \else%
  212.    \ifx\bbb\empty%
  213.      \put(57,36){\line(3,5){62}}%          %double bond 1-2
  214.    \else%
  215.      \put(57,36){\line(3,5){62}}%          %double bond 1-2
  216.    \fi\fi}%
  217. % bond between 1 and 6
  218. \def\hbondf{%
  219.   \ifx\aaa\empty%
  220.    \ifx\fff\empty%
  221.     \put(42,-6){\line(3,-5){78}}%          %double bond 1-6
  222.    \else%
  223.      \put(42,-6){\line(3,-5){62}}%         %double bond 1-6
  224.    \fi%
  225.   \else%
  226.    \ifx\fff\empty%
  227.      \put(57,-36){\line(3,-5){62}}%        %double bond 1-6
  228.    \else%
  229.      \put(57,-36){\line(3,-5){62}}%        %double bond 1-6
  230.    \fi\fi}%
  231. % bond between 3 and 2
  232.  \def\hbondb{%
  233.   \ifx\bbb\empty%
  234.    \ifx\ccc\empty%
  235.     \put(129,138){\line(1,0){148}}%        %double bond 2-3
  236.    \else%
  237.     \put(129,138){\line(1,0){134}}%        %double bond 3-2
  238.    \fi%
  239.   \else%
  240.    \ifx\ccc\empty%
  241.     \put(143,138){\line(1,0){134}}%        %double bond 3-2
  242.    \else%
  243.     \put(143,138){\line(1,0){110}}%        %double bond 3-2
  244.    \fi\fi}%
  245. % bond between 4 and 3
  246.  \def\hbondc{%
  247.   \ifx\ddd\empty%
  248.    \ifx\ccc\empty%
  249.     \put(364,6){\line(-3,5){78}}%          %double bond 4-3
  250.    \else%
  251.     \put(364,6){\line(-3,5){62}}%          %double bond 4-3
  252.    \fi%
  253.   \else%
  254.    \ifx\ccc\empty%
  255.     \put(349,36){\line(-3,5){62}}%         %double bond 4-3
  256.    \else%
  257.     \put(349,36){\line(-3,5){62}}%         %double bond 4-3
  258.    \fi\fi}%
  259. % bond between 4 and 5
  260.  \def\hbondd{%
  261.   \ifx\ddd\empty%
  262.    \ifx\eee\empty%
  263.     \put(364,-6){\line(-3,-5){78}}%        %double bond 4-5
  264.    \else%
  265.     \put(364,-6){\line(-3,-5){62}}%        %double bond 4-5
  266.    \fi%
  267.   \else%
  268.    \ifx\eee\empty%
  269.     \put(349,-36){\line(-3,-5){62}}%       %double bond 4-5
  270.    \else%
  271.     \put(349,-36){\line(-3,-5){62}}%       %double bond 4-5
  272.    \fi\fi}%
  273. % bond between 5 and 6
  274. \def\hbonde{%
  275.   \ifx\fff\empty%
  276.    \ifx\eee\empty%
  277.     \put(129,-138){\line(1,0){148}}%       %double bond 6-5
  278.    \else%
  279.     \put(129,-138){\line(1,0){134}}%       %double bond 5-6
  280.    \fi%
  281.   \else%
  282.    \ifx\eee\empty%
  283.     \put(143,-138){\line(1,0){134}}%       %double bond 5-6
  284.    \else%
  285.     \put(143,-138){\line(1,0){110}}%       %double bond 5-6
  286.    \fi\fi}%
  287. % vertical inner bond for five-membered rings
  288. \def\hbondvert{%
  289.   \ifx\fff\empty%
  290.     \ifx\bbb\empty%
  291.      \put(136,-138){\line(0,1){277}}%      %double bond 4-3
  292.     \else%
  293.      \put(136,-138){\line(0,1){258}}%      %double bond 4-3
  294.     \fi%
  295.   \else%
  296.     \ifx\bbb\empty%
  297.      \put(136,-120){\line(0,1){258}}%      %double bond 4-3
  298.     \else
  299.      \put(136,-120){\line(0,1){239}}%      %double bond 4-3
  300.     \fi\fi}%
  301. % horizontal inner bond for five-membered rings (inverse type) 
  302. \def\hbondverti{%
  303.   \ifx\eee\empty%
  304.     \ifx\ccc\empty%
  305.      \put(270,-138){\line(0,0){277}}%      %double bond 4-3
  306.     \else%
  307.      \put(270,-138){\line(0,1){258}}%      %double bond 4-3
  308.     \fi%
  309.   \else%
  310.     \ifx\ccc\empty%
  311.      \put(270,-120){\line(0,1){258}}%      %double bond 4-3
  312.     \else%
  313.      \put(270,-120){\line(0,1){239}}%      %double bond 4-3
  314.     \fi\fi}%
  315. % ********************************************
  316. % * setting skeletal bonds (horizontal type) *
  317. % ********************************************
  318. % These macros are used in \sixheteroh and \fiveheteroh for setting 
  319. % skeletal bonds in accordance with the presence or the absence of 
  320. % hetero atoms. The following numbering is adopted in this macro. 
  321. %
  322. %                                   b
  323. %                          (bbb) 2      3  (ccc)
  324. %                            a    -----    c
  325. %                               *       *
  326. %   the original point ===> 1 * (aaa)     * 4  (ddd)
  327. %          (0,0)                *       *  d
  328. %                            f    -----
  329. %                          (fff) 6      5  (eee)
  330. %                                   e
  331. % 
  332. %bond between 1 and 2
  333. \def\hskbonda{%
  334.   \ifx\aaa\empty%
  335.     \ifx\bbb\empty%
  336.      \put(0,0){\line(3,5){103}}%           %bond 1-2
  337.     \else%
  338.      \put(0,0){\line(3,5){79}}%            %bond 1-2
  339.     \fi%
  340.    \else%
  341.     \ifx\bbb\empty%
  342.      \put(24,40){\line(3,5){79}}%          %bond 1-2
  343.     \else%
  344.      \put(24,40){\line(3,5){62}}%          %bond 1-2
  345.     \fi\fi}%
  346. %bond between 1 and 6
  347. \def\hskbondf{%
  348.   \ifx\aaa\empty%
  349.     \ifx\fff\empty
  350.      \put(0,0){\line(3,-5){103}}%          %bond 1-6
  351.     \else%
  352.      \put(0,0){\line(3,-5){79}}%           %bond 1-6
  353.     \fi%
  354.    \else%
  355.     \ifx\fff\empty%
  356.      \put(24,-40){\line(3,-5){79}}%        %bond 1-6
  357.     \else%
  358.      \put(24,-40){\line(3,-5){62}}%        %bond 1-6
  359.     \fi\fi}%
  360. %bond between 4 and 3
  361. \def\hskbondc{%
  362.   \ifx\ddd\empty%
  363.     \ifx\ccc\empty%
  364.     \put(406,0){\line(-3,5){103}}%         %bond 4-3
  365.     \else%
  366.      \put(406,0){\line(-3,5){79}}%         %bond 4-3
  367.     \fi%
  368.   \else%
  369.     \ifx\ccc\empty%
  370.      \put(382,40){\line(-3,5){79}}%        %bond 4-3
  371.     \else%
  372.      \put(382,40){\line(-3,5){62}}%        %bond 4-3
  373.     \fi\fi}%
  374. %bond between 4 and 5
  375. \def\hskbondd{%
  376.   \ifx\ddd\empty%
  377.     \ifx\eee\empty%
  378.      \put(406,0){\line(-3,-5){103}}%       %bond 4-5
  379.     \else%
  380.      \put(406,0){\line(-3,-5){79}}%        %bond 4-5
  381.     \fi%
  382.   \else%
  383.     \ifx\eee\empty%
  384.      \put(382,-40){\line(-3,-5){79}}%      %bond 4-5
  385.     \else%
  386.      \put(382,-40){\line(-3,-5){62}}%      %bond 4-5
  387.     \fi\fi}%
  388. %bond between 3 and 2
  389. \def\hskbondb{%
  390.   \ifx\bbb\empty%
  391.     \ifx\ccc\empty%
  392.      \put(103,171){\line(1,0){200}}%       %bond 2-3
  393.     \else%
  394.      \put(103,171){\line(1,0){160}}%       %bond 3-2
  395.     \fi%
  396.   \else%
  397.     \ifx\ccc\empty%
  398.      \put(143,171){\line(1,0){160}}%       %bond 3-2
  399.     \else%
  400.      \put(143,171){\line(1,0){120}}%       %bond 3-2
  401.     \fi\fi}%
  402. %bond between 5 and 6
  403. \def\hskbonde{%
  404.   \ifx\eee\empty%
  405.     \ifx\fff\empty%
  406.      \put(103,-171){\line(1,0){200}}%      %bond 6-5
  407.     \else%
  408.      \put(143,-171){\line(1,0){160}}%      %bond 5-6
  409.     \fi%
  410.   \else%
  411.     \ifx\fff\empty%
  412.      \put(103,-171){\line(1,0){160}}%      %bond 5-6
  413.     \else%
  414.      \put(143,-171){\line(1,0){120}}%      %bond 5-6
  415.     \fi\fi}%
  416. %vertical bond for five-membered rings
  417. \def\hskbondvert{%
  418.   \ifx\fff\empty%
  419.     \ifx\bbb\empty%
  420.      \put(103,-171){\line(0,1){342}}%      %bond 4-3
  421.     \else%
  422.      \put(103,-171){\line(0,1){300}}%      %bond 4-3
  423.     \fi%
  424.   \else%
  425.     \ifx\bbb\empty%
  426.      \put(103,171){\line(0,-1){300}}%      %bond 4-3
  427.     \else%
  428.      \put(103,-129){\line(0,1){258}}%      %bond 4-3
  429.     \fi\fi}%
  430. %vertical bond for five-membered rings (inverse type)
  431. \def\hskbondverti{%
  432.   \ifx\eee\empty%
  433.     \ifx\ccc\empty%
  434.      \put(303,-171){\line(0,1){342}}%      %bond 4-3
  435.     \else%
  436.      \put(303,-171){\line(0,1){300}}%      %bond 4-3
  437.     \fi%
  438.   \else%
  439.     \ifx\ccc\empty%
  440.      \put(303,171){\line(0,-1){300}}%      %bond 4-3
  441.     \else%
  442.      \put(303,-129){\line(0,1){258}}%      %bond 4-3
  443.     \fi\fi}%
  444. %
  445. % *************************
  446. % * sixhetero derivatives *
  447. % *  (horizontal type)    *
  448. % *************************
  449. % The following numbering is adopted in this macro. 
  450. %
  451. %                                   b
  452. %                                2      3  
  453. %                            a    -----    c
  454. %                               *       *
  455. %   the original point ===> 1 *           * 4
  456. %          (0,0)                *       *  d
  457. %                            f    -----
  458. %                                6      5 
  459. %                                   e
  460. %
  461. %   \sixheteroh[BONDLIST]{ATOMLIST}{SUBSLIST}
  462. %  
  463. %     BONDLIST = 
  464. %
  465. %           none or r  :  sixhetero (right-handed)
  466. %           l          :  sixhetero (left-handed)
  467. %           a          :  1,2-double bond
  468. %           b          :  2,3-double bond
  469. %           c          :  4,3-double bond
  470. %           d          :  4,5-double bond
  471. %           e          :  5,6-double bond
  472. %           f          :  6,1-double bond
  473. %           A          :  aromatic circle 
  474. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  475. %
  476. %     ATOMLIST: list of heteroatoms (max 6 atoms)
  477. %
  478. %       for n = 1 to 6
  479. %
  480. %           n          : Hetero atom, e.g. N, O, etc. at n-position, 
  481. %                        e.g. 1==N for N at 1-position
  482. %
  483. %     SUBSLIST: list of substituents (max 6 substitution positions)
  484. %
  485. %       for n = 1 to 6 
  486. %
  487. %           nD         :  exocyclic double bond at n-atom
  488. %           n or nS    :  exocyclic single bond at n-atom
  489. %           nA         :  alpha single bond at n-atom
  490. %           nB         :  beta single bond at n-atom
  491. %           nSA        :  alpha single bond at n-atom (boldface)
  492. %           nSB        :  beta single bond at n-atom (dotted line)
  493. %           nSa        :  alpha (not specified) single bond at n-atom
  494. %           nSb        :  beta (not specified) single bond at n-atom
  495. %
  496. %       e.g. 
  497. %        
  498. %        \sixheteroh{1==N}{1==Cl;2==F}
  499. %        \sixheteroh[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  500. %        \sixheteroh[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5==Cl;6==Cl}
  501. %
  502. \def\sixheteroh{\@ifnextchar[{\@sixheteroh}{\@sixheteroh[r]}}
  503. \def\@sixheteroh[#1]#2#3{%
  504. %%%%%%%%%%%%%%%%%%%%%%%%%%
  505. % treatment of atom list %
  506. %%%%%%%%%%%%%%%%%%%%%%%%%%
  507. \iniatom\iniflag%initialize
  508. \@forsemicol\member:=#2\do{%
  509. \expandafter\@m@mb@r\member;\relax%
  510. \expandafter\twoch@r\@membera{}%
  511. \ifcase\@tmpa%
  512.  \or \xdef\aaa{\@memberb}%
  513.  \or \xdef\bbb{\@memberb}%
  514.  \or \xdef\ccc{\@memberb}%
  515.  \or \xdef\ddd{\@memberb}%
  516.  \or \xdef\eee{\@memberb}%
  517.  \or \xdef\fff{\@memberb}%
  518. \fi}%
  519. \begin{picture}(880,800)(-240,-400)%
  520.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  521.            \put(-\noshift,-\noshift){\circle{50}}% 
  522.    \typeout{command `sixheteroh' origin: %
  523.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  524. %%%%%%%%%%%%%%%%%%
  525. % outer skeleton %
  526. %%%%%%%%%%%%%%%%%%
  527.  \hskbonda% bond between 1 and 2
  528.  \hskbondf% bond between 1 and 6
  529.  \hskbondc% bond between 4 and 3
  530.  \hskbondd% bond between 4 and 5
  531.  \hskbondb% bond between 3 and 2
  532.  \hskbonde% bond between 5 and 6
  533. %%%%%%%%%%%%%%%%%%%%%
  534. % inner double bond %
  535. %%%%%%%%%%%%%%%%%%%%%
  536. \@tfor\member:=#1\do{%
  537. \if\member r\relax \hbondd \hbondf \hbondb%
  538. \else \if\member l\relax \hbonda \hbondc \hbonde%
  539. \else \if\member a\relax \hbonda%
  540. \else \if\member b\relax \hbondb%
  541. \else \if\member c\relax \hbondc%
  542. \else \if\member d\relax \hbondd%
  543. \else \if\member e\relax \hbonde%
  544. \else \if\member f\relax \hbondf%
  545. \else \if\member A%left aromatic circle 
  546.   \put(0,203){\circle{240}}%                %circle
  547. \else \expandafter\twoch@@r\member{}{}%
  548.       \if\@@tmpa 4\relax%
  549.         \putratom{272}{-18}{\@@tmpb}%      % right type
  550.       \else\if\@@tmpa 1\relax%
  551.         \putratom{68}{-18}{\@@tmpb}%       % right type
  552.       \else\if\@@tmpa 3\relax%
  553.         \putratom{233}{60}{\@@tmpb}%       % right type
  554.       \else\if\@@tmpa 2\relax%
  555.         \putratom{120}{60}{\@@tmpb}%       % right type
  556.       \else\if\@@tmpa 5\relax%
  557.         \putratom{233}{-110}{\@@tmpb}%     % right type
  558.       \else\if\@@tmpa 6\relax%
  559.         \putratom{120}{-110}{\@@tmpb}%     % right type
  560.       \fi\fi\fi\fi\fi\fi%
  561. \fi\fi\fi\fi\fi\fi\fi\fi\fi}%
  562. %%%%%%%%%%%%%%%%%%%%%%%%
  563. % setting hetero atoms %
  564. %%%%%%%%%%%%%%%%%%%%%%%%
  565. \ifx\ddd\empty\else%
  566.    \@cliptrue%
  567.    \putratom{346}{-36}{\ddd}%              % right type
  568. \fi%
  569. \ifx\aaa\empty\else%
  570.      \@acliptrue%
  571.      \putlatom{60}{-36}{\aaa}%             % left type
  572. \fi%
  573. \ifx\bbb\empty\else%
  574.      \@bcliptrue%
  575.      \putlatom{135}{141}{\bbb}%            % left type
  576. \fi%
  577. \ifx\ccc\empty\else%
  578.      \@ccliptrue%
  579.      \putratom{273}{141}{\ccc}%            % right type
  580. \fi%
  581. \ifx\fff\empty\else%
  582.      \@fcliptrue%
  583.      \putlatom{135}{-211}{\fff}%           % left type
  584. \fi%
  585. \ifx\eee\empty\else%
  586.      \@ecliptrue%
  587.      \putratom{273}{-211}{\eee}%           % right type
  588. \fi%
  589. \setsixringh{#3}{0}{0}{7}{0}%              %subst 1--6
  590. \end{picture}\iniatom\iniflag}%     %end of \sixheteroh macro
  591. %
  592. % ************************************
  593. % * sixhetero derivatives            *
  594. % *  (horizontal type, inverse type) *
  595. % ************************************
  596. % The following numbering is adopted in this macro. 
  597. %
  598. %                                   b
  599. %                                3      2  
  600. %                            c    -----    a
  601. %                               *       *
  602. %   the original point ===> 4 *           * 1
  603. %          (0,0)                *       *  f
  604. %                            d    -----
  605. %                                5      6 
  606. %                                   e
  607. %
  608. %   \sixheterohi[BONDLIST]{ATOMLIST}{SUBSLIST}
  609. %  
  610. %     BONDLIST = 
  611. %
  612. %           none or r  :  sixhetero (right-handed)
  613. %           l          :  sixhetero (left-handed)
  614. %           [] or H    :  fully saturated form
  615. %           a          :  1,2-double bond
  616. %           b          :  2,3-double bond
  617. %           c          :  4,3-double bond
  618. %           d          :  4,5-double bond
  619. %           e          :  5,6-double bond
  620. %           f          :  6,1-double bond
  621. %           A          :  aromatic circle 
  622. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  623. %
  624. %     ATOMLIST: list of heteroatoms (max 6 atoms)
  625. %
  626. %       for n = 1 to 6
  627. %
  628. %           n          : Hetero atom, e.g. N, O, etc. at n-position, 
  629. %                        e.g. 1==N for N at 1-position
  630. %
  631. %     SUBSLIST: list of substituents (max 6 substitution positions)
  632. %
  633. %       for n = 1 to 6 
  634. %
  635. %           nD         :  exocyclic double bond at n-atom
  636. %           n or nS    :  exocyclic single bond at n-atom
  637. %           nA         :  alpha single bond at n-atom
  638. %           nB         :  beta single bond at n-atom
  639. %           nSA        :  alpha single bond at n-atom (boldface)
  640. %           nSB        :  beta single bond at n-atom (dotted line)
  641. %           nSa        :  alpha (not specified) single bond at n-atom
  642. %           nSb        :  beta (not specified) single bond at n-atom
  643. %
  644. %       e.g. 
  645. %        
  646. %        \sixheterohi{1==N}{1==Cl;2==F}
  647. %        \sixheterohi[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  648. %        \sixheterohi[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5==Cl;6==Cl}
  649. %
  650. \def\sixheterohi{\@ifnextchar[{\@sixheterohi}{\@sixheterohi[r]}}
  651. \def\@sixheterohi[#1]#2#3{%
  652. %%%%%%%%%%%%%%%%%%%%%%%%%%
  653. % treatment of atom list %
  654. %%%%%%%%%%%%%%%%%%%%%%%%%%
  655. \iniatom\iniflag%initialize
  656. \@forsemicol\member:=#2\do{%
  657. \expandafter\@m@mb@r\member;\relax%
  658. \expandafter\twoch@r\@membera{}%
  659. \ifcase\@tmpa%
  660.  \or \xdef\ddd{\@memberb}%
  661.  \or \xdef\ccc{\@memberb}%
  662.  \or \xdef\bbb{\@memberb}%
  663.  \or \xdef\aaa{\@memberb}%
  664.  \or \xdef\fff{\@memberb}%
  665.  \or \xdef\eee{\@memberb}%
  666. \fi}%
  667.  \begin{picture}(880,800)(-240,-400)%
  668.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  669.            \put(-\noshift,-\noshift){\circle{50}}% 
  670.    \typeout{command `sixheterohi' origin: %
  671.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  672. %%%%%%%%%%%%%%%%%%
  673. % outer skeleton %
  674. %%%%%%%%%%%%%%%%%%
  675.  \hskbonda% bond between 4 and 3
  676.  \hskbondf% bond between 4 and 5
  677.  \hskbondc% bond between 1 and 2
  678.  \hskbondd% bond between 1 and 6
  679.  \hskbondb% bond between 3 and 2
  680.  \hskbonde% bond between 5 and 6
  681. %%%%%%%%%%%%%%%%%%%%%
  682. % inner double bond %
  683. %%%%%%%%%%%%%%%%%%%%%
  684. \@tfor\member:=#1\do{%
  685. \if\member r\relax \hbondd \hbondf \hbondb%
  686. \else \if\member l\relax \hbonda \hbondc \hbonde%
  687. \else \if\member a\relax \hbondc%
  688. \else \if\member b\relax \hbondb%
  689. \else \if\member c\relax \hbonda%
  690. \else \if\member d\relax \hbondf%
  691. \else \if\member e\relax \hbonde%
  692. \else \if\member f\relax \hbondd%
  693. \else \if\member A%left aromatic circle 
  694.   \put(0,203){\circle{240}}%               %circle
  695. \else \expandafter\twoch@@r\member{}{}%
  696.       \if\@@tmpa 1\relax%
  697.         \putratom{272}{-18}{\@@tmpb}%      % right type
  698.       \else\if\@@tmpa 4\relax%
  699.         \putratom{68}{-18}{\@@tmpb}%       % right type
  700.       \else\if\@@tmpa 2\relax%
  701.         \putratom{233}{60}{\@@tmpb}%       % right type
  702.       \else\if\@@tmpa 3\relax%
  703.         \putratom{120}{60}{\@@tmpb}%       % right type
  704.       \else\if\@@tmpa 6\relax%
  705.         \putratom{233}{-110}{\@@tmpb}%      % right type
  706.       \else\if\@@tmpa 5\relax%
  707.         \putratom{120}{-110}{\@@tmpb}%      % right type
  708.       \fi\fi\fi\fi\fi\fi%
  709. \fi\fi\fi\fi\fi\fi\fi\fi\fi}%
  710. %%%%%%%%%%%%%%%%%%%%%%%%
  711. % setting hetero atoms %
  712. %%%%%%%%%%%%%%%%%%%%%%%%
  713. \ifx\ddd\empty\else%
  714.    \@cliptrue%
  715.    \putratom{346}{-36}{\ddd}%                % right type
  716. \fi%
  717. \ifx\aaa\empty\else%
  718.      \@acliptrue%
  719.      \putlatom{60}{-36}{\aaa}%               % left type
  720. \fi%
  721. \ifx\bbb\empty\else%
  722.      \@bcliptrue%
  723.      \putlatom{135}{141}{\bbb}%              % left type
  724. \fi%
  725. \ifx\ccc\empty\else%
  726.      \@ccliptrue%
  727.      \putratom{273}{141}{\ccc}%              % right type
  728. \fi%
  729. \ifx\fff\empty\else%
  730.      \@fcliptrue%
  731.      \putlatom{135}{-211}{\fff}%             % left type
  732. \fi%
  733. \ifx\eee\empty\else%
  734.      \@ecliptrue%
  735.      \putratom{273}{-211}{\eee}%             % right type
  736. \fi%
  737. \setsixringh{#3}{5}{0}{5}{-1}%               %subst 1--4
  738. \setsixringh{#3}{11}{4}{7}{-1}%              %subst 5 and 6
  739. \end{picture}\iniatom\iniflag}%     %end of \sixheterohi macro
  740. %
  741. % ************************
  742. % * pyridine derivatives *
  743. % *  (horizontal type)   *
  744. % ************************
  745. %
  746. %   \pyridineh[BONDLIST]{SUBSLIST}
  747. %   \pyridinehi[BONDLIST]{SUBSLIST}
  748. %   \pyrazineh[BONDLIST]{SUBSLIST}
  749. %   \pyrimidineh[BONDLIST]{SUBSLIST}
  750. %   \pyrimidinehi[BONDLIST]{SUBSLIST}
  751. %   \triazineh[BONDLIST]{SUBSLIST}
  752. %   \triazinehi[BONDLIST]{SUBSLIST}
  753. %
  754. %     BONDLIST = 
  755. %
  756. %           none or r  :  pyridine (right-handed)
  757. %           l          :  pyridine (left-handed)
  758. %           H or []    :  fully saturated ring
  759. %           a          :  1,2-double bond
  760. %           b          :  2,3-double bond
  761. %           c          :  4,3-double bond
  762. %           d          :  4,5-double bond
  763. %           e          :  5,6-double bond
  764. %           f          :  6,1-double bond
  765. %           A          :  aromatic circle 
  766. %           *          :  plus at the nitrogen atom
  767. %
  768. %     SUBSLIST: list of substituents (max 6 substitution positions)
  769. %
  770. %       for n = 1 to 6 
  771. %
  772. %           nD         :  exocyclic double bond at n-atom
  773. %           n or nS    :  exocyclic single bond at n-atom
  774. %           nA         :  alpha single bond at n-atom
  775. %           nB         :  beta single bond at n-atom
  776. %           nSA        :  alpha single bond at n-atom (boldface)
  777. %           nSB        :  beta single bond at n-atom (dotted line)
  778. %           nSa        :  alpha (not specified) single bond at n-atom
  779. %           nSb        :  beta (not specified) single bond at n-atom
  780. %
  781. %       e.g. 
  782. %        
  783. %        \pyridineh{1==Cl;2==F}
  784. %        \pyridineh[c]{1==Cl;4==F;2==CH$_{3}$}
  785. %        \pyridineh[eb]{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  786. %
  787. \def\pyridineh{\@ifnextchar[{\@pyridineh}{\@pyridineh[r]}}%
  788. \def\@pyridineh[#1]#2{%
  789. \iforigpt \typeout{command `pyridineh' is based on `sixheteroh'.}\fi%
  790. \sixheteroh[#1]{1==N}{#2}}%end of \pyridineh macro
  791. \def\pyridinehi{\@ifnextchar[{\@pyridinehi}{\@pyridinehi[r]}}%
  792. \def\@pyridinehi[#1]#2{%
  793. \iforigpt \typeout{command `pyridinehi' is based on `sixheterohi'.}\fi%
  794. \sixheterohi[#1]{1==N}{#2}}% %end of \pyridinehi macro
  795. %
  796. \def\pyrazineh{\@ifnextchar[{\@pyrazineh}{\@pyrazineh[r]}}%
  797. \def\@pyrazineh[#1]#2{%
  798. \iforigpt \typeout{command `pyrazineh' is based on `sixheteroh'.}\fi%
  799. \sixheteroh[#1]{1==N;4==N}{#2}}%end of \pyrazineh macro
  800. %
  801. \def\pyrimidineh{\@ifnextchar[{\@pyrimidineh}{\@pyrimidineh[r]}}%
  802. \def\@pyrimidineh[#1]#2{%
  803. \iforigpt \typeout{command `pyrimidineh' is based on `sixheteroh'.}\fi%
  804. \sixheteroh[#1]{1==N;3==N}{#2}}%
  805.    %end of \pyrimidineh macro
  806. \def\pyrimidinehi{\@ifnextchar[{\@pyrimidinehi}{\@pyrimidinehi[r]}}%
  807. \def\@pyrimidinehi[#1]#2{%
  808. \iforigpt \typeout{command `pyrimidinehi' is based on `sixheterohi'.}\fi%
  809. \sixheterohi[#1]{1==N;3==N}{#2}}%
  810.    %end of \pyrimidinehi macro
  811. %
  812. \def\pyridazineh{\@ifnextchar[{\@pyridazineh}{\@pyridazineh[r]}}%
  813. \def\@pyridazineh[#1]#2{%
  814. \iforigpt \typeout{command `pyridazineh' is based on `sixheteroh'.}\fi%
  815. \sixheteroh[#1]{1==N;2==N}{#2}}%
  816.    %end of \pyridazineh macro
  817. \def\pyridazinehi{\@ifnextchar[{\@pyridazinehi}{\@pyridazinehi[r]}}%
  818. \def\@pyridazinehi[#1]#2{%
  819. \iforigpt \typeout{command `pyridazinehi' is based on `sixheterohi'.}\fi%
  820. \sixheterohi[#1]{1==N;2==N}{#2}}%
  821.    %end of \pyridazinehi macro
  822. %
  823. \def\triazineh{\@ifnextchar[{\@triazineh}{\@triazineh[r]}}%
  824. \def\@triazineh[#1]#2{%
  825. \iforigpt \typeout{command `triazineh' is based on `sixheteroh'.}\fi%
  826. \sixheteroh[#1]{1==N;3==N;5==N}{#2}}%
  827.    %end of \triazineh macro
  828. %
  829. \def\triazinehi{\@ifnextchar[{\@triazinehi}{\@triazinehi[r]}}%
  830. \def\@triazinehi[#1]#2{%
  831. \iforigpt \typeout{command `triazinehi' is based on `sixheterohi'.}\fi%
  832. \sixheterohi[#1]{1==N;3==N;5==N}{#2}}%
  833.    %end of \triazinehi macro
  834. %
  835. % ****************************
  836. % * fivehetero derivatives   *
  837. % *  (horizontal type)       *
  838. % ****************************
  839. % The following numbering is adopted in this macro. 
  840. %
  841. %     3  _____  2
  842. %       |       *
  843. %       |         * 1 <===== the original point
  844. %       |       *
  845. %     4  -----  5
  846. %
  847. %   \fiveheteroh[BONDLIST]{ATOMLIST}{SUBSLIST}
  848. %  
  849. %     BONDLIST: list of inner double bonds 
  850. %
  851. %           a          :  1,2-double bond
  852. %           b          :  2,3-double bond
  853. %           c          :  4,3-double bond
  854. %           d          :  4,5-double bond
  855. %           e          :  5,1-double bond
  856. %           A          :  aromatic circle
  857. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  858. %           {0+}       :  plus (or others) at the center
  859. %
  860. %     ATOMLIST: list of heteroatoms (max 5 atoms)
  861. %
  862. %       for n = 1 to 5
  863. %
  864. %           n          : Hetero atom, e.g. N, O, etc. at n-position
  865. %                        e.g. 1==N for N at 1-position
  866. %
  867. %     SUBSLIST: list of substituents (max 5 substitution positions)
  868. %
  869. %       for n = 1 to 5 
  870. %
  871. %           nD         :  exocyclic double bond at n-atom
  872. %           n or nS    :  exocyclic single bond at n-atom
  873. %           nA         :  alpha single bond at n-atom
  874. %           nB         :  beta single bond at n-atom
  875. %           nSA        :  alpha single bond at n-atom (boldface)
  876. %           nSB        :  beta single bond at n-atom (dotted line)
  877. %           nSa        :  alpha (not specified) single bond at n-atom
  878. %           nSb        :  beta (not specified) single bond at n-atom
  879. %
  880. %       e.g. 
  881. %        
  882. %        \fiveheteroh{1==N}{1==H;2==F}
  883. %        \fiveheteroh[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  884. %        \fiveheteroh[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  885. %
  886. \def\fiveheteroh{\@ifnextchar[{\@fiveheteroh}{\@fiveheteroh[r]}}%
  887. \def\@fiveheteroh[#1]#2#3{%
  888. \iniatom\iniflag%initialize
  889. %\def\aaa{}\def\bbb{}\def\ccc{}\def\ddd{}\def\eee{}\def\fff{}%
  890. \@forsemicol\member:=#2\do{%
  891. \expandafter\@m@mb@r\member;\relax%
  892. \expandafter\twoch@r\@membera{}%
  893. \ifcase\@tmpa%
  894.  \or \xdef\ddd{\@memberb}%
  895.  \or \xdef\ccc{\@memberb}%
  896.  \or \xdef\bbb{\@memberb}%
  897.  \or \xdef\fff{\@memberb}%
  898.  \or \xdef\eee{\@memberb}%
  899. \fi}%
  900. \begin{picture}(800,880)(-240,-400)%
  901.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  902.            \put(-\noshift,-\noshift){\circle{50}}% 
  903.    \typeout{command `fiveheteroh' origin: %
  904.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  905. %%%%%%%%%%%%%%%%%%
  906. % outer skeleton %
  907. %%%%%%%%%%%%%%%%%%
  908. \hskbondc%bond between 1 and 2
  909. \hskbondd%bond between 1 and 5
  910. \hskbondb%bond between 2 to 3
  911. \hskbonde%bond between 5 and 4
  912. \hskbondvert%bond between 4 and 3
  913. %%%%%%%%%%%%%%%%%%%%%
  914. % inner double bond %
  915. %%%%%%%%%%%%%%%%%%%%%
  916. \@tfor\member:=#1\do{%
  917. \if\member r%
  918. \else \if\member a\relax \hbondc%
  919. \else \if\member b\relax \hbondb%
  920. \else \if\member c\relax \hbondvert%
  921. \else \if\member d\relax \hbonde%
  922. \else \if\member e\relax \hbondd%
  923. \else \if\member A%left aromatic circle 
  924.   \put(233,0){\circle{180}}%               %circle
  925. \else \expandafter\twoch@@r\member{}{}%
  926.       \if\@@tmpa 1\relax%
  927.         \putratom{272}{-18}{\@@tmpb}%      % right type
  928.       \else\if\@@tmpa 2\relax%
  929.         \putratom{233}{60}{\@@tmpb}%       % right type
  930.       \else\if\@@tmpa 3\relax%
  931.         \putratom{120}{60}{\@@tmpb}%       % right type
  932.       \else\if\@@tmpa 5\relax%
  933.         \putratom{233}{-110}{\@@tmpb}%     % right type
  934.       \else\if\@@tmpa 4\relax%
  935.         \putratom{120}{-110}{\@@tmpb}%     % right type
  936.       \else\if\@@tmpa 0\relax%
  937.         \putratom{196}{-30}{\@@tmpb}%      % right type
  938.       \fi\fi\fi\fi\fi\fi%
  939. \fi\fi\fi\fi\fi\fi\fi}%
  940. %%%%%%%%%%%%%%%%%%%%%%%%
  941. % setting hetero atoms %
  942. %%%%%%%%%%%%%%%%%%%%%%%%
  943. \ifx\ddd\empty\else%
  944.    \@cliptrue%
  945.    \putratom{356}{-36}{\ddd}%              % right type
  946. %   \putratom{346}{-36}{\ddd}%              % right type
  947. \fi%
  948. %\ifx\aaa\empty\else
  949. %     \@acliptrue
  950. %     \putlatom{60}{-36}{\aaa}  % left type
  951. %\fi
  952. \ifx\bbb\empty\else%
  953.      \@bcliptrue%
  954.      \putlatom{135}{141}{\bbb}%             % left type
  955. \fi%
  956. \ifx\ccc\empty\else%
  957.      \@ccliptrue%
  958.      \putratom{273}{141}{\ccc}%             % right type
  959. \fi%
  960. \ifx\fff\empty\else%
  961.      \@fcliptrue%
  962.      \putlatom{135}{-211}{\fff}%            % left type
  963. \fi%
  964. \ifx\eee\empty\else%
  965.      \@ecliptrue%
  966.      \putratom{273}{-211}{\eee}%            % right type
  967. \fi
  968. %%%%%%%%%%%%%%%%%%%%%%%%
  969. % setting substituents %
  970. %%%%%%%%%%%%%%%%%%%%%%%%
  971. \put(0,0){\setsixringh{#3}{5}{1}{5}{-1}}%   % for 1 to 3
  972. \put(0,0){\setsixringh{#3}{10}{4}{7}{-1}}%  % for 4 to 5
  973. \end{picture}\iniatom\iniflag}%      %end of \fiveheteroh macro
  974. %
  975. % *******************************
  976. % * fivehetero derivatives      *
  977. % *  (horizontal type, inverse) *
  978. % *******************************
  979. % The following numbering is adopted in this macro. 
  980. %
  981. %                       2  -----  3
  982. %                        *       |
  983. % the original point 1 *         |
  984. %                        *       |
  985. %                           _____|
  986. %                        5        4
  987. %
  988. %   \fiveheterohi[BONDLIST]{ATOMLIST}{SUBSLIST}
  989. %  
  990. %     BONDLIST: list of inner double bonds 
  991. %
  992. %           a          :  1,2-double bond
  993. %           b          :  2,3-double bond
  994. %           c          :  4,3-double bond
  995. %           d          :  4,5-double bond
  996. %           e          :  5,1-double bond
  997. %           A          :  aromatic circle
  998. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  999. %           {0+}       :  plus (or others) at the center
  1000. %
  1001. %     ATOMLIST: list of heteroatoms (max 5 atoms)
  1002. %
  1003. %       for n = 1 to 5
  1004. %
  1005. %           n          : Hetero atom, e.g. N, O, etc. at n-position
  1006. %                        e.g. 1==N for N at 1-position
  1007. %
  1008. %     SUBSLIST: list of substituents (max 5 substitution positions)
  1009. %
  1010. %       for n = 1 to 5 
  1011. %
  1012. %           nD         :  exocyclic double bond at n-atom
  1013. %           n or nS    :  exocyclic single bond at n-atom
  1014. %           nA         :  alpha single bond at n-atom
  1015. %           nB         :  beta single bond at n-atom
  1016. %           nSA        :  alpha single bond at n-atom (boldface)
  1017. %           nSB        :  beta single bond at n-atom (dotted line)
  1018. %           nSa        :  alpha (not specified) single bond at n-atom
  1019. %           nSb        :  beta (not specified) single bond at n-atom
  1020. %
  1021. %       e.g. 
  1022. %        
  1023. %        \fiveheterohi{1==N}{1==H;2==F}
  1024. %        \fiveheterohi[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  1025. %        \fiveheterohi[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  1026. %
  1027. \def\fiveheterohi{\@ifnextchar[{\@fiveheterohi}{\@fiveheterohi[r]}}
  1028. \def\@fiveheterohi[#1]#2#3{%
  1029. \iniatom\iniflag%initialize
  1030. \@forsemicol\member:=#2\do{%
  1031. \expandafter\@m@mb@r\member;\relax%
  1032. \expandafter\twoch@r\@membera{}%
  1033. \ifcase\@tmpa%
  1034.  \or \xdef\aaa{\@memberb}%
  1035.  \or \xdef\bbb{\@memberb}%
  1036.  \or \xdef\ccc{\@memberb}%
  1037.  \or \xdef\eee{\@memberb}%
  1038.  \or \xdef\fff{\@memberb}%
  1039. \fi}%
  1040. \begin{picture}(800,880)(-240,-400)%
  1041.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  1042.            \put(-\noshift,-\noshift){\circle{50}}% 
  1043.    \typeout{command `fiveheterohi' origin: %
  1044.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  1045. %%%%%%%%%%%%%%%%%%
  1046. % outer skeleton %
  1047. %%%%%%%%%%%%%%%%%%
  1048. \hskbonda%bond between 1 and 2
  1049. \hskbondb%bond between 2 and 3
  1050. \hskbonde%bond between 4 and 5
  1051. \hskbondf%bond between 1 and 5
  1052. \hskbondverti% bond between 3 and 4
  1053. %%%%%%%%%%%%%%%%%%%%%
  1054. % inner double bond %
  1055. %%%%%%%%%%%%%%%%%%%%%
  1056. \@tfor\member:=#1\do{%
  1057. \if\member r%
  1058. \else \if\member a\relax \hbonda%
  1059. \else \if\member b\relax \hbondb%
  1060. \else \if\member c\relax \hbondverti%
  1061. \else \if\member d\relax \hbonde%
  1062. \else \if\member e\relax \hbondf%
  1063. \else \if\member A%left aromatic circle 
  1064.   \put(173,0){\circle{180}}%               %circle
  1065. \else \expandafter\twoch@@r\member{}{}%    %plus or minus charges
  1066.       \if\@@tmpa 1\relax%
  1067.         \putratom{-38}{282}{\@@tmpb}%      % right type
  1068.       \else\if\@@tmpa 2\relax%
  1069.         \putratom{60}{233}{\@@tmpb}%       % right type
  1070.       \else\if\@@tmpa 3\relax%
  1071.         \putratom{60}{120}{\@@tmpb}%       % right type
  1072.       \else\if\@@tmpa 4\relax%
  1073.         \putratom{-60}{120}{\@@tmpb}%      % right type
  1074.       \else\if\@@tmpa 5\relax%
  1075.         \putratom{-60}{233}{\@@tmpb}%      % right type
  1076.       \else\if\@@tmpa 0\relax%
  1077.         \putratom{140}{-30}{\@@tmpb}%      % right type
  1078.       \fi\fi\fi\fi\fi\fi%
  1079. \fi\fi\fi\fi\fi\fi\fi}%
  1080. %%%%%%%%%%%%%%%%%%%%%%%%
  1081. % setting hetero atoms %
  1082. %%%%%%%%%%%%%%%%%%%%%%%%
  1083. \ifx\aaa\empty\else%
  1084.      \@acliptrue%
  1085.      \putlatom{50}{-36}{\aaa}%             % left type
  1086. %     \putlatom{60}{-36}{\aaa}%             % left type
  1087. \fi%
  1088. \ifx\bbb\empty\else%
  1089.      \@bcliptrue%
  1090.      \putlatom{135}{141}{\bbb}%            % left type
  1091. \fi%
  1092. \ifx\ccc\empty\else%
  1093.      \@ccliptrue%
  1094.      \putratom{273}{141}{\ccc}%            % right type
  1095. \fi%
  1096. \ifx\fff\empty\else%
  1097.      \@fcliptrue%
  1098.      \putlatom{135}{-211}{\fff}%           % left type
  1099. \fi%
  1100. \ifx\eee\empty\else%
  1101.      \@ecliptrue%
  1102.      \putratom{273}{-211}{\eee}%           % left type
  1103. \fi%
  1104. %%%%%%%%%%%%%%%%%%%%%%%%
  1105. % setting substituents %
  1106. %%%%%%%%%%%%%%%%%%%%%%%%
  1107. \setsixringh{#3}{0}{0}{4}{0}%              % for 1 to 3
  1108. \setsixringh{#3}{1}{4}{7}{0}%              % for 4 to 5
  1109. \end{picture}\iniatom\iniflag}%         %end of \fiveheterohi macro
  1110. %
  1111. % ***********************************
  1112. % * pyrrole derivatives  and others *
  1113. % *  (horizontal type)              *
  1114. % ***********************************
  1115. %
  1116. %   \pyrroleh[BONDLIST]{SUBSLIST}
  1117. %   \pyrazoleh[BONDLIST]{SUBSLIST}
  1118. %   \imidazoleh[BONDLIST]{SUBSLIST}
  1119. %   \isoxazoleh[BONDLIST]{SUBSLIST}
  1120. %   \oxazoleh[BONDLIST]{SUBSLIST}
  1121. %  
  1122. %     BONDLIST: list of inner double bonds 
  1123. %
  1124. %           none       :  mother nucleus
  1125. %           H or []    :  fully saturated form
  1126. %           a          :  1,2-double bond
  1127. %           b          :  2,3-double bond
  1128. %           c          :  4,3-double bond
  1129. %           d          :  4,5-double bond
  1130. %           e          :  5,1-double bond
  1131. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  1132. %
  1133. %     SUBSLIST: list of substituents (max 6 substitution positions)
  1134. %
  1135. %       for n = 1 to 5 
  1136. %
  1137. %           nD         :  exocyclic double bond at n-atom
  1138. %           n or nS    :  exocyclic single bond at n-atom
  1139. %           nA         :  alpha single bond at n-atom
  1140. %           nB         :  beta single bond at n-atom
  1141. %           nSA        :  alpha single bond at n-atom (boldface)
  1142. %           nSB        :  beta single bond at n-atom (dotted line)
  1143. %           nSa        :  alpha (not specified) single bond at n-atom
  1144. %           nSb        :  beta (not specified) single bond at n-atom
  1145. %
  1146. %       e.g. 
  1147. %        
  1148. %        \pyrroleh{1==H;2==F}
  1149. %        \pyrroleh[]{1==H;2==F}
  1150. %        \pyrroleh[H]{1==H;2==F}
  1151. %        \imidazoleh[c]{1==Cl;4==F;2==CH$_{3}$}
  1152. %        \isoxazoleh[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  1153. %
  1154. \def\pyrroleh{\@ifnextchar[{\@pyrroleh}{\@pyrroleh[bd]}}%
  1155. \def\@pyrroleh[#1]#2{%
  1156. \iforigpt \typeout{command `pyrroleh' is based on `fiveheteroh'.}\fi%
  1157. \fiveheteroh[#1]{1==N}{#2}}%
  1158. \def\pyrazoleh{\@ifnextchar[{\@pyrazoleh}{\@pyrazoleh[bd]}}%
  1159. \def\@pyrazoleh[#1]#2{%
  1160. \iforigpt \typeout{command `pyrazoleh' is based on `fiveheteroh'.}\fi%
  1161. \fiveheteroh[#1]{1==N;2==N}{#2}}%
  1162. \def\imidazoleh{\@ifnextchar[{\@imidazoleh}{\@imidazoleh[bd]}}%
  1163. \def\@imidazoleh[#1]#2{%
  1164. \iforigpt \typeout{command `imidazoleh' is based on `fiveheteroh'.}\fi%
  1165. \fiveheteroh[#1]{1==N;3==N}{#2}}%
  1166. \def\isoxazoleh{\@ifnextchar[{\@isoxazoleh}{\@isoxazoleh[bd]}}%
  1167. \def\@isoxazoleh[#1]#2{%
  1168. \iforigpt \typeout{command `isoxazoleh' is based on `fiveheteroh'.}\fi%
  1169. \fiveheteroh[#1]{1==O;2==N}{#2}}%
  1170. \def\oxazoleh{\@ifnextchar[{\@oxazoleh}{\@oxazoleh[bd]}}%
  1171. \def\@oxazoleh[#1]#2{%
  1172. \iforigpt \typeout{command `oxazoleh' is based on `fiveheteroh'.}\fi%
  1173. \fiveheteroh[#1]{1==O;3==N}{#2}}%
  1174. %
  1175. % *************************************
  1176. % * pyrrole derivatives  and others   *
  1177. % *  (horizontal type, inverse)       *
  1178. % *************************************
  1179. %
  1180. %   \pyrrolehi[BONDLIST]{SUBSLIST}
  1181. %   \pyrazolehi[BONDLIST]{SUBSLIST}
  1182. %   \imidazolehi[BONDLIST]{SUBSLIST}
  1183. %   \isoxazolehi[BONDLIST]{SUBSLIST}
  1184. %   \oxazolehi[BONDLIST]{SUBSLIST}
  1185. %  
  1186. %     BONDLIST: list of inner double bonds 
  1187. %
  1188. %           none       :  mother nucleus
  1189. %           H or []    :  fully saturated form
  1190. %           a          :  1,2-double bond
  1191. %           b          :  2,3-double bond
  1192. %           c          :  4,3-double bond
  1193. %           d          :  4,5-double bond
  1194. %           e          :  5,1-double bond
  1195. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  1196. %
  1197. %     SUBSLIST: list of substituents (max 6 substitution positions)
  1198. %
  1199. %       for n = 1 to 5 
  1200. %
  1201. %           nD         :  exocyclic double bond at n-atom
  1202. %           n or nS    :  exocyclic single bond at n-atom
  1203. %           nA         :  alpha single bond at n-atom
  1204. %           nB         :  beta single bond at n-atom
  1205. %           nSA        :  alpha single bond at n-atom (boldface)
  1206. %           nSB        :  beta single bond at n-atom (dotted line)
  1207. %           nSa        :  alpha (not specified) single bond at n-atom
  1208. %           nSb        :  beta (not specified) single bond at n-atom
  1209. %
  1210. %       e.g. 
  1211. %        
  1212. %        \pyrrolehi{1==H;2==F}
  1213. %        \pyrrolehi[]{1==H;2==F}
  1214. %        \pyrrolehi[H]{1==H;2==F}
  1215. %        \imidazolehi[c]{1==Cl;4==F;2==CH$_{3}$}
  1216. %        \isoxazolehi[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  1217. %
  1218. \def\pyrrolehi{\@ifnextchar[{\@pyrrolehi}{\@pyrrolehi[bd]}}%
  1219. \def\@pyrrolehi[#1]#2{%
  1220. \iforigpt \typeout{command `pyrrolehi' is based on `fiveheterohi'.}\fi%
  1221. \fiveheterohi[#1]{1==N}{#2}}%
  1222. \def\pyrazolehi{\@ifnextchar[{\@pyrazolehi}{\@pyrazolehi[bd]}}%
  1223. \def\@pyrazolehi[#1]#2{%
  1224. \iforigpt \typeout{command `pyrazolehi' is based on `fiveheterohi'.}\fi%
  1225. \fiveheterohi[#1]{1==N;2==N}{#2}}%
  1226. \def\imidazolehi{\@ifnextchar[{\@imidazolehi}{\@imidazolehi[bd]}}%
  1227. \def\@imidazolehi[#1]#2{%
  1228. \iforigpt \typeout{command `imidazolehi' is based on `fiveheterohi'.}\fi%
  1229. \fiveheterohi[#1]{1==N;3==N}{#2}}%
  1230. \def\isoxazolehi{\@ifnextchar[{\@isoxazolehi}{\@isoxazolehi[bd]}}%
  1231. \def\@isoxazolehi[#1]#2{%
  1232. \iforigpt \typeout{command `isoxazolehi' is based on `fiveheterohi'.}\fi%
  1233. \fiveheterohi[#1]{1==O;2==N}{#2}}%
  1234. \def\oxazolehi{\@ifnextchar[{\@oxazolehi}{\@oxazolehi[bd]}}%
  1235. \def\@oxazolehi[#1]#2{%
  1236. \iforigpt \typeout{command `oxazolehi' is based on `fiveheterohi'.}\fi%
  1237. \fiveheterohi[#1]{1==O;3==N}{#2}}%
  1238. %
  1239. % ****************************
  1240. % * decahetero derivatives   *
  1241. % *  (horizontal type)       *
  1242. % ****************************
  1243. % The following numbering is adopted in this macro. 
  1244. %
  1245. %           2   3
  1246. %
  1247. %      *1          4           (*1 origin)
  1248. %
  1249. %      (10)8a   4a(9)
  1250. %
  1251. %       8          5
  1252. %
  1253. %           7   6
  1254. %   ____                     ____
  1255. %  |cf.                          |
  1256. %  |        8 (10)1              |
  1257. %  |        *  8a *              |
  1258. %  |   7  *   * *   *  2         |
  1259. %  |     |     |     |           |
  1260. %  |     |     |     |           |
  1261. %  |   6  *   * *   *  3         |
  1262. %  |        *  4a *              |
  1263. %  |        5 (9) 4              |
  1264. %  |        ^                    |
  1265. %  |        |                    |
  1266. %  |        the original point   |
  1267. %  |____                     ____|
  1268. %
  1269. %   \decaheteroh[BONDLIST]{ATOMLIST}{SUBSLIST}
  1270. %  
  1271. %     BONDLIST:  list of bonds 
  1272. %
  1273. %           none or r  :  decahetero (right-handed)
  1274. %           l          :  no action
  1275. %           H or []    :  fully saturated form
  1276. %           a    :  1,2-double bond      b    :  2,3-double bond
  1277. %           c    :  4,3-double bond      d    :  4,4a-double bond
  1278. %           e    :  4a,5-double bond     f    :  5,6-double bond
  1279. %           g    :  6,7-double bond      h    :  7,8-double bond
  1280. %           i    :  8,8a-double bond     j    :  1,8a-double bond
  1281. %           k    :  4a,8a-double bond
  1282. %           A    :  aromatic circle      B    :  aromatic circle
  1283. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  1284. %
  1285. %     ATOMLIST: list of heteroatoms (max 10 atoms)
  1286. %
  1287. %       for n = 1 to 8
  1288. %
  1289. %            n         : Hetero atom, e.g. N, O, etc. at n-position
  1290. %                        e.g. 1==N for N at 1-position
  1291. %            na        : Hetero atom at 4a or 8b (n=4 or 8)
  1292. %                        e.g. 4a==N (or 9==N) for N at 4a-position
  1293. %                             8a==N (or {{10}}==N) for N at 8a-position
  1294. %
  1295. %     SUBSLIST: list of substituents (max 8 substitution positions)
  1296. %
  1297. %       for n = 1 to 8
  1298. %
  1299. %           nD         :  exocyclic double bond at n-atom
  1300. %           n or nS    :  exocyclic single bond at n-atom
  1301. %           nA         :  alpha single bond at n-atom
  1302. %           nB         :  beta single bond at n-atom
  1303. %           nSA        :  alpha single bond at n-atom (boldface)
  1304. %           nSB        :  beta single bond at n-atom (dotted line)
  1305. %           nSa        :  alpha (not specified) single bond at n-atom
  1306. %           nSb        :  beta (not specified) single bond at n-atom
  1307. %
  1308. %       for 9 (4a position) and 10 (8a position)
  1309. %
  1310. %           nD         :  exocyclic double bond at n-atom
  1311. %           n or nS    :  exocyclic single bond at n-atom
  1312. %           nA         :  alpha single bond at n-atom
  1313. %           nB         :  beta single bond at n-atom
  1314. %
  1315. %       e.g. 
  1316. %        
  1317. %        \decaheteroh{1==N}{1==Cl;2==F}
  1318. %        \decaheteroh[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  1319. %        \decaheteroh[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  1320. %
  1321. \def\decaheteroh{\@ifnextchar[{\@decaheteroh}{\@decaheteroh[r]}}
  1322. \def\@decaheteroh[#1]#2#3{%
  1323. %%%%%%%%%%%%%%%%%%%%%%%%%%
  1324. % treatment of atom list %
  1325. %%%%%%%%%%%%%%%%%%%%%%%%%%
  1326. \iniflag\iniatom%
  1327. \@forsemicol\member:=#2\do{%
  1328. \expandafter\@m@mb@r\member;\relax%
  1329. \expandafter\twoch@r\@membera{}%
  1330. \ifcase\@tmpa%
  1331.  \or \xdef\aaa{\@memberb}%1
  1332.  \or \xdef\bbb{\@memberb}%2
  1333.  \or \xdef\ccc{\@memberb}%3
  1334.  \or%
  1335.    \if\@tmpb a%
  1336.      \xdef\iii{\@memberb}%4a
  1337.    \else\ifx\@tmpb\empty%
  1338.      \xdef\ddd{\@memberb}%4
  1339.    \fi\fi%
  1340.  \or \xdef\eee{\@memberb}%5
  1341.  \or \xdef\fff{\@memberb}%6
  1342.  \or \xdef\ggg{\@memberb}%7
  1343.  \or%
  1344.    \if\@tmpb a%
  1345.      \xdef\jjj{\@memberb}%8a
  1346.    \else\ifx\@tmpb\empty%
  1347.      \xdef\hhh{\@memberb}%8
  1348.    \fi\fi%
  1349. \or \xdef\iii{\@memberb}%9 (= 4a)
  1350. \or \xdef\jjj{\@memberb}%10 (= 8a)
  1351. \fi}%
  1352. \begin{picture}(1200,1200)(-400,-800)
  1353.   \iforigpt \put(-\shiftii,-\shiftiii){\circle*{50}}%
  1354.            \put(-\noshift,-\noshift){\circle{50}}% 
  1355.    \typeout{command `decaheteroh' origin: %
  1356.     (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shiftiii)}\fi%
  1357. %%%%%%%%%%%%%%%%%%
  1358. % outer skeleton %
  1359. %%%%%%%%%%%%%%%%%%
  1360. {\let\fff=\jjj \let\eee=\iii%
  1361.  \put(0,0){\hskbonda}% bond between 1 and 2
  1362.  \put(0,0){\hskbondb}% bond between 3 and 2
  1363.  \put(0,0){\hskbondc}% bond between 4 and 3
  1364.  \put(0,0){\hskbondf}% bond between 1 and 6
  1365.  \put(0,0){\hskbondd}% bond between 4 and 4a
  1366.  \put(0,0){\hskbonde}% bond between 4a and 8a
  1367. }%
  1368. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  1369.  \let\ccc=\iii\let\bbb=\jjj%
  1370.  \put(0,-342){\hskbonda}% bond between 8 and 8a
  1371.  \put(0,-342){\hskbondc}% bond between 5 and 4a
  1372.  \put(0,-342){\hskbondf}% bond between 8 and 7
  1373.  \put(0,-342){\hskbondd}% bond between 5 and 6
  1374.  \put(0,-342){\hskbonde}% bond between 6 and 7
  1375. }%
  1376. %%%%%%%%%%%%%%%%%%%%%
  1377. % inner double bond %
  1378. %%%%%%%%%%%%%%%%%%%%%
  1379. \@tfor\member:=#1\do{%
  1380. \if\member r\relax%
  1381. {\let\fff=\jjj \let\eee=\iii%
  1382.  \put(0,0){\hbonda}% bond between 1 and 2%
  1383.  \put(0,0){\hbondc}% bond between 3 and 4%
  1384. }%
  1385. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  1386.  \let\ccc=\iii\let\bbb=\jjj%
  1387.  \put(0,-342){\hbondb}% bond between 8a and 4a
  1388.  \put(0,-342){\hbondf}% bond between 8 and 7
  1389.  \put(0,-342){\hbondd}% bond between 5 and 6
  1390. }%
  1391. \else \if\member l\relax%
  1392. \else \if\member a\relax%
  1393.  \put(0,0){\hbonda}% bond between 1 and 2
  1394. \else \if\member b\relax%
  1395.  \put(0,0){\hbondb}% bond between 2 and 3
  1396. \else \if\member c\relax%
  1397.  \put(0,0){\hbondc}% bond between 3 and 4
  1398. % \put(342,0){\hbondc}% bond between 3 and 4
  1399. \else \if\member d\relax%
  1400. {\let\eee=\iii%
  1401.  \put(0,0){\hbondd}% bond between 4 and 4a
  1402. }%
  1403. \else \if\member e\relax%
  1404. {\let\ccc=\iii \let\ddd=\eee%
  1405.  \put(0,-342){\hbondc}% bond between 5 and 4a
  1406. }%
  1407. \else \if\member f\relax%
  1408. {\let\ddd=\eee \let\eee=\fff%
  1409.  \put(0,-342){\hbondd}% bond between 5 and 6
  1410. }%
  1411. \else \if\member g\relax%
  1412. {\let\eee=\fff \let\fff=\ggg% 
  1413.  \put(0,-342){\hbonde}% bond between 6 and 7
  1414. }%
  1415. \else \if\member h\relax%
  1416. {\let\aaa=\hhh \let\fff=\ggg%
  1417.  \put(0,-342){\hbondf}% bond between 8 and 7
  1418. }%
  1419. \else \if\member i\relax%
  1420. {\let\aaa=\hhh \let\bbb=\jjj%
  1421.  \put(0,-342){\hbonda}% bond between 8 and 8a
  1422. }%
  1423. \else \if\member j\relax%
  1424. {\let\fff=\jjj%
  1425.  \put(0,0){\hbondf}% bond between 1 and 8a
  1426. }%
  1427. \else \if\member k\relax%
  1428. {\let\ccc=\iii\let\bbb=\jjj%
  1429.  \put(0,-342){\hbondb}% bond between 8a and 4a
  1430. }%
  1431. \else \if\member A%left aromatic circle 
  1432.   \put(203,0){\circle{240}}%                %circle
  1433. \else \if\member B%left aromatic circle 
  1434.   \put(203,-342){\circle{240}}%             %circle
  1435. \else \expandafter\twoch@@r\member{}{}%
  1436.   \def\aax{8a} \def\aay{4a} \def\aaz{10}%
  1437.       \if\@@tmpa 4\relax%
  1438.         \putratom{272}{-18}{\@@tmpb}%       % right type
  1439.       \else\if\@@tmpa 1\relax%
  1440.         \putratom{68}{-18}{\@@tmpb}%        % right type
  1441.       \else\if\@@tmpa 3\relax%
  1442.         \putratom{233}{60}{\@@tmpb}%        % right type
  1443.       \else\if\@@tmpa 2\relax%
  1444.         \putratom{120}{60}{\@@tmpb}%        % right type
  1445.       \else\ifx\@@tmpa\aaz\relax%
  1446.         \putratom{120}{-110}{\@@tmpb}%      % right type
  1447.       \else\ifx\@@tmpa\aax\relax%
  1448.         \putratom{120}{-110}{\@@tmpb}%      % right type
  1449.       \else\ifx\@@tmpa\aay\relax
  1450.         \putratom{233}{-110}{\@@tmpb}%      % right type
  1451.       \else\if\@@tmpa 9\relax%
  1452.         \putratom{233}{-110}{\@@tmpb}%      % right type
  1453.       \else\if\@@tmpa 5\relax%
  1454.         \putratom{272}{-360}{\@@tmpb}%      % right type
  1455.       \else\if\@@tmpa 8\relax%
  1456.         \putratom{68}{-360}{\@@tmpb}%       % right type
  1457.       \else\if\@@tmpa 6\relax%
  1458.         \putratom{233}{-452}{\@@tmpb}%      % right type
  1459.       \else\if\@@tmpa 7\relax%
  1460.         \putratom{120}{-452}{\@@tmpb}%      % right type
  1461.      \fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi%
  1462. \fi\fi\fi\fi\fi\fi\fi\fi\fi%
  1463. \fi\fi\fi\fi\fi\fi}%
  1464. %%%%%%%%%%%%%%%%%%%%%%%%
  1465. % setting hetero atoms %
  1466. %%%%%%%%%%%%%%%%%%%%%%%%
  1467. % hetero atom on 1
  1468. \ifx\aaa\empty\else%
  1469.      \@acliptrue%
  1470.      \putlatom{60}{-36}{\aaa}%              % left type
  1471. \fi%
  1472. % hetero atom on 2
  1473. \ifx\bbb\empty\else%
  1474.      \@bcliptrue%
  1475.      \putlatom{135}{141}{\bbb}%             % left type
  1476. \fi%
  1477. % hetero atom on 3
  1478. \ifx\ccc\empty\else%
  1479.      \@ccliptrue%
  1480.      \putratom{273}{141}{\ccc}%             % right type
  1481. \fi%
  1482. % hetero atom on 4
  1483. \ifx\ddd\empty\else%
  1484.    \@cliptrue%
  1485.    \putratom{346}{-36}{\ddd}%               % right type
  1486. \fi%
  1487. % hetero atom on 4a
  1488. {\let\eee=\iii%
  1489. \ifx\eee\empty\else%
  1490.      \global\@icliptrue%
  1491.      \putratom{273}{-211}{\iii}%            % right type
  1492. \fi%
  1493. }%
  1494. % hetero atom on 8a
  1495. {\let\fff=\jjj%
  1496. \ifx\fff\empty\else%
  1497.      \global\@jcliptrue%
  1498.      \putlatom{135}{-211}{\jjj}%            % left type
  1499. \fi%
  1500. }%
  1501. % hetero atom on 5
  1502. {\let\ddd=\eee%
  1503. \ifx\ddd\empty\else
  1504.    \global\@ecliptrue%
  1505.    \putratom{346}{-378}{\eee}%              % right type
  1506. \fi%
  1507. }%
  1508. % hetero atom on 6
  1509. {\let\eee=\fff%
  1510. \ifx\eee\empty\else%
  1511.      \global\@fcliptrue%
  1512.      \putratom{273}{-553}{\fff}%             % left type
  1513. \fi%
  1514. }%
  1515. % hetero atom on 7
  1516. {\let\fff=\ggg%
  1517. \ifx\fff\empty\else%
  1518.      \global\@gcliptrue%
  1519.      \putlatom{135}{-553}{\ggg}%             % left type
  1520. \fi%
  1521. }%
  1522. % hetero atom on 8
  1523. {\let\aaa=\hhh%
  1524. \ifx\aaa\empty\else%
  1525.      \global\@hcliptrue%
  1526.      \putlatom{60}{-378}{\hhh}%              % left type
  1527. \fi%
  1528. }%
  1529. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  1530. % setting substituents and exocyclic bonds %
  1531. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  1532. \put(0,0){\setsixringh{#3}{0}{0}{5}{0}}% %substituents on 1 to 4
  1533. {\@clipfalse \if@eclip \@cliptrue \fi%   %substituents on 5 to 7
  1534.  \@eclipfalse \if@fclip \@ecliptrue \fi%
  1535.  \@fclipfalse \if@gclip \@fcliptrue \fi%
  1536. \put(0,-342){\setsixringh{#3}{-1}{3}{7}{0}}%
  1537. }%
  1538. {\@aclipfalse \if@hclip \@acliptrue \fi%   %substituent on 8
  1539. \put(0,-342){\setsixringh{#3}{-7}{0}{2}{0}}%
  1540. }%
  1541. {\@clipfusefalse \if@iclip \@clipfusetrue \fi%
  1542.  \put(303,-171){\setatombond{#3}{-8}{4}}   %9 for 4a position
  1543. }%
  1544. {\@clipfusefalse \if@jclip \@clipfusetrue \fi%
  1545.   \put(103,-171){\setatombond{#3}{-9}{10}} %10 for 8a position
  1546. }%
  1547. \end{picture}\iniatom\iniflag}%      %end of \decaheteroh macro
  1548. %
  1549. % ************************************
  1550. % * decahetero derivatives           *
  1551. % *  (horizonatl type, inverse type) *
  1552. % ************************************
  1553. % The following numbering is adopted in this macro. 
  1554. %
  1555. %           3   2
  1556. %
  1557. %      *4          1           (*4 origin)
  1558. %
  1559. %       (8)4a   8a(10)
  1560. %
  1561. %       5          8
  1562. %
  1563. %           6   7
  1564. %   ____                     ____
  1565. %  |cf.                          |
  1566. %  |        5 (9) 4              |
  1567. %  |        *  4a *              |
  1568. %  |   6  *   * *   *  3         |
  1569. %  |     |     |     |           |
  1570. %  |     |     |     |           |
  1571. %  |   7  *   * *   *  2         |
  1572. %  |        *  8a *              |
  1573. %  |        8 (9) 1              |
  1574. %  |        ^                    |
  1575. %  |        |                    |
  1576. %  |        the original point   |
  1577. %  |____                     ____|
  1578. %
  1579. %   \decaheterohi[BONDLIST]{ATOMLIST}{SUBSLIST}
  1580. %  
  1581. %     BONDLIST:  list of bonds 
  1582. %
  1583. %           none or r  :  decahetero (right-handed)
  1584. %           l          :  no action
  1585. %           H or []    :  fully saturated form
  1586. %           a    :  1,2-double bond      b    :  2,3-double bond
  1587. %           c    :  4,3-double bond      d    :  4,4a-double bond
  1588. %           e    :  4a,5-double bond     f    :  5,6-double bond
  1589. %           g    :  6,7-double bond      h    :  7,8-double bond
  1590. %           i    :  8,8a-double bond     j    :  1,8a-double bond
  1591. %           k    :  4a,8a-double bond
  1592. %           A    :  aromatic circle      B    :  aromatic circle
  1593. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  1594. %
  1595. %     ATOMLIST: list of heteroatoms (max 10 atoms)
  1596. %
  1597. %       for n = 1 to 8
  1598. %
  1599. %            n         : Hetero atom, e.g. N, O, etc. at n-position
  1600. %                        e.g. 1==N for N at 1-position
  1601. %            na        : Hetero atom at 4a or 8b (n=4 or 8)
  1602. %                        e.g. 4a==N (or 9==N) for N at 4a-position
  1603. %                             8a==N (or {{10}}==N) for N at 8a-position
  1604. %
  1605. %     SUBSLIST: list of substituents (max 8 substitution positions)
  1606. %
  1607. %       for n = 1 to 8
  1608. %
  1609. %           nD         :  exocyclic double bond at n-atom
  1610. %           n or nS    :  exocyclic single bond at n-atom
  1611. %           nA         :  alpha single bond at n-atom
  1612. %           nB         :  beta single bond at n-atom
  1613. %           nSA        :  alpha single bond at n-atom (boldface)
  1614. %           nSB        :  beta single bond at n-atom (dotted line)
  1615. %           nSa        :  alpha (not specified) single bond at n-atom
  1616. %           nSb        :  beta (not specified) single bond at n-atom
  1617. %
  1618. %       for 9 (4a position) and 10 (8a position)
  1619. %
  1620. %           nD         :  exocyclic double bond at n-atom
  1621. %           n or nS    :  exocyclic single bond at n-atom
  1622. %           nA         :  alpha single bond at n-atom
  1623. %           nB         :  beta single bond at n-atom
  1624. %
  1625. %       e.g. 
  1626. %        
  1627. %        \decaheterohi{1==N}{1==Cl;2==F}
  1628. %        \decaheterohi[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  1629. %        \decaheterohi[eb]{1==N}{1D==O;4SA==MeO;4SB==OMe;5W==Cl;6==Cl}
  1630. %
  1631. \def\decaheterohi{\@ifnextchar[{\@decaheterohi}{\@decaheterohi[r]}}
  1632. \def\@decaheterohi[#1]#2#3{%
  1633. %%%%%%%%%%%%%%%%%%%%%%%%%%
  1634. % treatment of atom list %
  1635. %%%%%%%%%%%%%%%%%%%%%%%%%%
  1636. \iniflag\iniatom%
  1637. \@forsemicol\member:=#2\do{%
  1638. \expandafter\@m@mb@r\member;\relax%
  1639. \expandafter\twoch@r\@membera{}%
  1640. \ifcase\@tmpa%
  1641.  \or \xdef\ddd{\@memberb}%1
  1642.  \or \xdef\ccc{\@memberb}%2
  1643.  \or \xdef\bbb{\@memberb}%3
  1644.  \or%
  1645.    \if\@tmpb a%
  1646.      \xdef\jjj{\@memberb}%4a
  1647.    \else\ifx\@tmpb\empty%
  1648.      \xdef\aaa{\@memberb}%4
  1649.    \fi\fi%
  1650.  \or \xdef\hhh{\@memberb}%5
  1651.  \or \xdef\ggg{\@memberb}%6
  1652.  \or \xdef\fff{\@memberb}%7
  1653.  \or%
  1654.    \if\@tmpb a%
  1655.      \xdef\iii{\@memberb}%8a
  1656.    \else\ifx\@tmpb\empty%
  1657.      \xdef\eee{\@memberb}%8
  1658.    \fi\fi%
  1659. \or \xdef\jjj{\@memberb}%9 (= 4a)
  1660. \or \xdef\iii{\@memberb}%10 (= 8a)
  1661. \fi}%
  1662. \begin{picture}(1200,1200)(-400,-800)%
  1663.   \iforigpt \put(-\shiftii,-\shiftiii){\circle*{50}}%
  1664.            \put(-\noshift,-\noshift){\circle{50}}% 
  1665.    \typeout{command `decaheterohi' origin: %
  1666.     (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shiftiii)}\fi%
  1667. %%%%%%%%%%%%%%%%%%
  1668. % outer skeleton %
  1669. %%%%%%%%%%%%%%%%%%
  1670. {\let\fff=\jjj \let\eee=\iii%
  1671.  \put(0,0){\hskbonda}% bond between 1 and 2
  1672.  \put(0,0){\hskbondb}% bond between 3 and 2
  1673.  \put(0,0){\hskbondc}% bond between 4 and 3
  1674.  \put(0,0){\hskbondf}% bond between 1 and 6
  1675.  \put(0,0){\hskbondd}% bond between 4 and 4a
  1676.  \put(0,0){\hskbonde}% bond between 4a and 8a
  1677. }%
  1678. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  1679.  \let\ccc=\iii\let\bbb=\jjj%
  1680.  \put(0,-342){\hskbonda}% bond between 8 and 8a
  1681.  \put(0,-342){\hskbondc}% bond between 5 and 4a
  1682.  \put(0,-342){\hskbondf}% bond between 8 and 7
  1683.  \put(0,-342){\hskbondd}% bond between 5 and 6
  1684.  \put(0,-342){\hskbonde}% bond between 6 and 7
  1685. }%
  1686. %%%%%%%%%%%%%%%%%%%%%
  1687. % inner double bond %
  1688. %%%%%%%%%%%%%%%%%%%%%
  1689. \@tfor\member:=#1\do{%
  1690. \if\member r\relax%
  1691. {\let\fff=\jjj \let\eee=\iii%
  1692.  \put(0,0){\hbonda}% bond between 1 and 2
  1693.  \put(0,0){\hbondc}% bond between 3 and 4
  1694. }%
  1695. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  1696.  \let\ccc=\iii\let\bbb=\jjj%
  1697.  \put(0,-342){\hbondb}% bond between 8a and 4a
  1698.  \put(0,-342){\hbondf}% bond between 8 and 7
  1699.  \put(0,-342){\hbondd}% bond between 5 and 6
  1700. }%
  1701. \else \if\member l\relax%
  1702. \else \if\member a\relax%
  1703.  \put(0,0){\hbondc}% bond between 3 and 4
  1704. \else \if\member b\relax
  1705.  \put(0,0){\hbondb}% bond between 2 and 3
  1706. \else \if\member c\relax
  1707.  \put(0,0){\hbonda}% bond between 1 and 2
  1708. \else \if\member d\relax%
  1709. {\let\fff=\jjj%
  1710.  \put(0,0){\hbondf}% bond between 1 and 8a
  1711. }%
  1712. \else \if\member e\relax%
  1713. {\let\aaa=\hhh \let\bbb=\jjj%
  1714.  \put(0,-342){\hbonda}% bond between 8 and 8a
  1715. }%
  1716. \else \if\member f\relax%
  1717. {\let\aaa=\hhh \let\fff=\ggg%
  1718.  \put(0,-342){\hbondf}% bond between 8 and 7
  1719. }%
  1720. \else \if\member g\relax%
  1721. {\let\eee=\fff \let\fff=\ggg% 
  1722.  \put(0,-342){\hbonde}% bond between 6 and 7
  1723. }%
  1724. \else \if\member h\relax%
  1725. {\let\ddd=\eee \let\eee=\fff%
  1726.  \put(0,-342){\hbondd}% bond between 5 and 6
  1727. }%
  1728. \else \if\member i\relax%
  1729. {\let\ccc=\iii \let\ddd=\eee%
  1730.  \put(0,-342){\hbondc}% bond between 5 and 4a
  1731. }%
  1732. \else \if\member j\relax%
  1733. {\let\eee=\iii%
  1734.  \put(0,0){\hbondd}% bond between 4 and 4a
  1735. }%
  1736. \else \if\member k\relax%
  1737. {\let\ccc=\iii\let\bbb=\jjj%
  1738.  \put(0,-342){\hbondb}% bond between 8a and 4a
  1739. }%
  1740. \else \if\member A%left aromatic circle
  1741.   \put(203,0){\circle{240}}%                %circle
  1742. \else \if\member B%left aromatic circle 
  1743.   \put(203,-342){\circle{240}}%             %circle
  1744. \else \expandafter\twoch@@r\member{}{}%
  1745.   \def\aax{8a} \def\aay{4a} \def\aaz{10}%
  1746.       \if\@@tmpa 4\relax%
  1747.         \putratom{68}{-18}{\@@tmpb}%        % right type
  1748.       \else\if\@@tmpa 1\relax%
  1749.         \putratom{272}{-18}{\@@tmpb}%       % right type
  1750.       \else\if\@@tmpa 3\relax%
  1751.         \putratom{120}{60}{\@@tmpb}%        % right type
  1752.       \else\if\@@tmpa 2\relax%
  1753.         \putratom{233}{60}{\@@tmpb}%        % right type
  1754.       \else\ifx\@@tmpa\aaz\relax%
  1755.         \putratom{233}{-110}{\@@tmpb}%      % right type
  1756.       \else\ifx\@@tmpa\aax\relax%
  1757.         \putratom{233}{-110}{\@@tmpb}%      % right type
  1758.       \else\ifx\@@tmpa\aay\relax%
  1759.         \putratom{120}{-110}{\@@tmpb}%      % right type
  1760.       \else\if\@@tmpa 9\relax%
  1761.         \putratom{120}{-110}{\@@tmpb}%      % right type
  1762.       \else\if\@@tmpa 5\relax%
  1763.         \putratom{68}{-360}{\@@tmpb}%       % right type
  1764.       \else\if\@@tmpa 8\relax%
  1765.         \putratom{272}{-360}{\@@tmpb}%      % right type
  1766.       \else\if\@@tmpa 6\relax%
  1767.         \putratom{120}{-452}{\@@tmpb}%      % right type
  1768.       \else\if\@@tmpa 7\relax%
  1769.         \putratom{233}{-452}{\@@tmpb}%      % right type
  1770.      \fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi%
  1771. \fi\fi\fi\fi\fi\fi\fi\fi\fi%
  1772. \fi\fi\fi\fi\fi\fi}%
  1773. %%%%%%%%%%%%%%%%%%%%%%%%
  1774. % setting hetero atoms %
  1775. %%%%%%%%%%%%%%%%%%%%%%%%
  1776. % hetero atom on 4   (1)
  1777. \ifx\aaa\empty\else%
  1778.      \@acliptrue%
  1779.      \putlatom{60}{-36}{\aaa}%               % left type
  1780. \fi%
  1781. % hetero atom on 3   (2)
  1782. \ifx\bbb\empty\else%
  1783.      \@bcliptrue%
  1784.      \putlatom{135}{141}{\bbb}%              % left type
  1785. \fi%
  1786. % hetero atom on 2   (3)
  1787. \ifx\ccc\empty\else%
  1788.      \@ccliptrue%
  1789.      \putratom{273}{141}{\ccc}%              % right type
  1790. \fi%
  1791. % hetero atom on 1   (4)
  1792. \ifx\ddd\empty\else%
  1793.    \@cliptrue%
  1794.    \putratom{346}{-36}{\ddd}%                % right type
  1795. \fi%
  1796. % hetero atom on 8a  (4a)
  1797. {\let\eee=\iii%
  1798. \ifx\eee\empty\else%
  1799.      \global\@icliptrue%
  1800.      \putratom{273}{-211}{\iii}%             % right type
  1801. \fi%
  1802. }%
  1803. % hetero atom on 4a   (8a)
  1804. {\let\fff=\jjj%
  1805. \ifx\fff\empty\else%
  1806.      \global\@jcliptrue%
  1807.      \putlatom{135}{-211}{\jjj}%             % left type
  1808. \fi%
  1809. }%
  1810. % hetero atom on 8    (5)
  1811. {\let\ddd=\eee%
  1812. \ifx\ddd\empty\else%
  1813.    \global\@ecliptrue%
  1814.    \putratom{346}{-378}{\eee}%               % right type
  1815. \fi%
  1816. }%
  1817. % hetero atom on 7    (6)
  1818. {\let\eee=\fff%
  1819. \ifx\eee\empty\else%
  1820.      \global\@fcliptrue%
  1821.      \putratom{273}{-553}{\fff}%             % left type
  1822. \fi%
  1823. }%
  1824. % hetero atom on 6    (7)
  1825. {\let\fff=\ggg%
  1826. \ifx\fff\empty\else%
  1827.      \global\@gcliptrue%
  1828.      \putlatom{135}{-553}{\ggg}%             % left type
  1829. \fi%
  1830. }%
  1831. % hetero atom on 5    (8)
  1832. {\let\aaa=\hhh%
  1833. \ifx\aaa\empty\else%
  1834.      \global\@hcliptrue%
  1835.      \putlatom{60}{-378}{\hhh}%              % left type
  1836. \fi%
  1837. }%
  1838. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  1839. % setting substituents and exocyclic bonds %
  1840. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  1841. \put(0,0){\setsixringh{#3}{5}{0}{5}{-1}}% %substituents on 1 to 4
  1842. {\@clipfalse \if@eclip \@cliptrue \fi%    %substituents on 6 to 8
  1843.  \@eclipfalse \if@fclip \@ecliptrue \fi%
  1844.  \@fclipfalse \if@gclip \@fcliptrue \fi%
  1845. \put(0,-342){\setsixringh{#3}{12}{3}{7}{-1}}%
  1846. }%
  1847. {\@aclipfalse \if@hclip \@acliptrue \fi%    %substituent on 5
  1848. \put(0,-342){\setsixringh{#3}{-4}{0}{2}{0}}%
  1849. }%
  1850. {\@clipfusefalse \if@iclip \@clipfusetrue \fi%
  1851.  \put(303,-171){\setatombond{#3}{-9}{4}}%   %10 for 8a position
  1852. }%
  1853. {\@clipfusefalse \if@jclip \@clipfusetrue \fi
  1854.   \put(103,-171){\setatombond{#3}{-8}{10}}% %9 for 4a position
  1855. }%
  1856. \end{picture}\iniatom\iniflag}%      %end of \decaheterohi macro
  1857. %
  1858. % ****************************************************
  1859. % * heterocycles having two fused six-membered rings *
  1860. % *  (horizontal type)                               *
  1861. % ****************************************************
  1862. %
  1863. %   \quinolineh[BONDLIST]{SUBSLIST}
  1864. %   \quinolinehi[BONDLIST]{SUBSLIST}
  1865. %   \isoquinolineh[BONDLIST]{SUBSLIST}
  1866. %   \isoquinolinehi[BONDLIST]{SUBSLIST}
  1867. %   \quinoxalineh[BONDLIST]{SUBSLIST}
  1868. %   \quinazolineh[BONDLIST]{SUBSLIST}
  1869. %   \quinazolinehi[BONDLIST]{SUBSLIST}
  1870. %   \cinnolineh[BONDLIST]{SUBSLIST}
  1871. %   \cinnolinehi[BONDLIST]{SUBSLIST}
  1872. %   \pteridineh[BONDLIST]{SUBSLIST}
  1873. %   \pteridinehi[BONDLIST]{SUBSLIST}
  1874. %  
  1875. %     BONDLIST:  list of bonds 
  1876. %
  1877. %           none or r  :  decahetero (right-handed)
  1878. %           l          :  decahetero (left-handed)
  1879. %           H or []    :  fully saturated form
  1880. %           a    :  1,2-double bond      b    :  2,3-double bond
  1881. %           c    :  4,3-double bond      d    :  4,4a-double bond
  1882. %           e    :  4a,5-double bond     f    :  5,6-double bond
  1883. %           g    :  6,7-double bond      h    :  7,8-double bond
  1884. %           i    :  8,8a-double bond     j    :  1,8a-double bond
  1885. %           k    :  4a,8a-double bond
  1886. %           A    :  aromatic circle      B    :  aromatic circle
  1887. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  1888. %
  1889. %     SUBSLIST: list of substituents (max 6 substitution positions)
  1890. %
  1891. %       for n = 1 to 8
  1892. %
  1893. %           nD         :  exocyclic double bond at n-atom
  1894. %           n or nS    :  exocyclic single bond at n-atom
  1895. %           nA         :  alpha single bond at n-atom
  1896. %           nB         :  beta single bond at n-atom
  1897. %           nSA        :  alpha single bond at n-atom (boldface)
  1898. %           nSB        :  beta single bond at n-atom (dotted line)
  1899. %           nSa        :  alpha (not specified) single bond at n-atom
  1900. %           nSb        :  beta (not specified) single bond at n-atom
  1901. %
  1902. %       for 9 (4a position) and 10 (8a position)
  1903. %
  1904. %           nD         :  exocyclic double bond at n-atom
  1905. %           n or nS    :  exocyclic single bond at n-atom
  1906. %           nA         :  alpha single bond at n-atom
  1907. %           nB         :  beta single bond at n-atom
  1908. %
  1909. %       e.g. 
  1910. %        
  1911. %        \quinolineh{2==Cl;3==F}
  1912. %
  1913. \def\quinolineh{\@ifnextchar[{\@quinolineh}{\@quinolineh[acfhk]}}%
  1914. \def\@quinolineh[#1]#2{%
  1915. \iforigpt \typeout{command `quinolineh' is based on `decaheteroh'.}\fi%
  1916. \decaheteroh[#1]{1==N}{#2}}%
  1917. \def\quinolinehi{\@ifnextchar[{\@quinolinehi}{\@quinolinehi[acfhk]}}%
  1918. \def\@quinolinehi[#1]#2{%
  1919. \iforigpt \typeout{command `quinolinehi' is based on `decaheterohi'.}\fi%
  1920. \decaheterohi[#1]{1==N}{#2}}%
  1921. %
  1922. \def\isoquinolineh{\@ifnextchar[{\@isoquinolineh}{\@isoquinolineh[acfhk]}}%
  1923. \def\@isoquinolineh[#1]#2{%
  1924. \iforigpt \typeout{command `isoquinolineh' is based on `decaheteroh'.}\fi%
  1925. \decaheteroh[#1]{2==N}{#2}}%
  1926. \def\isoquinolinehi{\@ifnextchar[{\@isoquinolinehi}{\@isoquinolinehi[acfhk]}}%
  1927. \def\@isoquinolinehi[#1]#2{%
  1928. \iforigpt \typeout{command `isoquinolinehi' is based on `decaheterohi'.}\fi%
  1929. \decaheterohi[#1]{2==N}{#2}}%
  1930. %
  1931. \def\quinoxalineh{\@ifnextchar[{\@quinoxalineh}{\@quinoxalineh[acfhk]}}%
  1932. \def\@quinoxalineh[#1]#2{%
  1933. \iforigpt \typeout{command `quinoxalineh' is based on `decaheteroh'.}\fi%
  1934. \decaheteroh[#1]{1==N;4==N}{#2}}%
  1935. %
  1936. \def\quinazolineh{\@ifnextchar[{\@quinazolineh}{\@quinazolineh[acfhk]}}%
  1937. \def\@quinazolineh[#1]#2{%
  1938. \iforigpt \typeout{command `quinazolineh' is based on `decaheteroh'.}\fi%
  1939. \decaheteroh[#1]{1==N;3==N}{#2}}%
  1940. \def\quinazolinehi{\@ifnextchar[{\@quinazolinehi}{\@quinazolinehi[acfhk]}}%
  1941. \def\@quinazolinehi[#1]#2{%
  1942. \iforigpt \typeout{command `quinazolinehi' is based on `decaheterohi'.}\fi%
  1943. \decaheterohi[#1]{1==N;3==N}{#2}}%
  1944. %
  1945. \def\cinnolineh{\@ifnextchar[{\@cinnolineh}{\@cinnolineh[acfhk]}}%
  1946. \def\@cinnolineh[#1]#2{%
  1947. \iforigpt \typeout{command `cinnolineh' is based on `decaheteroh'.}\fi%
  1948. \decaheteroh[#1]{1==N;2==N}{#2}}%
  1949. \def\cinnolinehi{\@ifnextchar[{\@cinnolinehi}{\@cinnolinehi[acfhk]}}%
  1950. \def\@cinnolinehi[#1]#2{%
  1951. \iforigpt \typeout{command `cinnolinehi' is based on `decaheterohi'.}\fi%
  1952. \decaheterohi[#1]{1==N;2==N}{#2}}%
  1953. %
  1954. \def\pteridineh{\@ifnextchar[{\@pteridineh}{\@pteridineh[acfhk]}}%
  1955. \def\@pteridineh[#1]#2{%
  1956. \iforigpt \typeout{command `pteridineh' is based on `decaheteroh'.}\fi%
  1957. \decaheteroh[#1]{1==N;3==N;5==N;8==N}{#2}}%
  1958. \def\pteridinehi{\@ifnextchar[{\@pteridinehi}{\@pteridinehi[acfhk]}}%
  1959. \def\@pteridinehi[#1]#2{%
  1960. \iforigpt \typeout{command `pteridinehi' is based on `decaheterohi'.}\fi%
  1961. \decaheterohi[#1]{1==N;3==N;5==N;8==N}{#2}}%
  1962. %
  1963. % **************************
  1964. % * nonahetero derivatives *
  1965. % *  (horizontal type)     *
  1966. % **************************
  1967. % The following numbering is adopted in this macro. 
  1968. %
  1969. %           3   2
  1970. %
  1971. %                  1           (*1 origin)
  1972. %
  1973. %       (8)3a   7a(9)
  1974. %
  1975. %       4          7
  1976. %
  1977. %           5   6
  1978. %   ____                     ____
  1979. %  |cf.                          |
  1980. %  |        4 (8)               |
  1981. %  |        *  3a                |
  1982. %  |   5  *   * -----  3         |
  1983. %  |     |     |     |           |
  1984. %  |     |     |     |           |
  1985. %  |   6  *   * *   *  2         |
  1986. %  |        *  7a *              |
  1987. %  |        7 (9) 1              |
  1988. %  |        ^                    |
  1989. %  |        |                    |
  1990. %  |        the original point   |
  1991. %  |____                     ____|
  1992. %
  1993. %
  1994. %   \nonaheteroh[BONDLIST]{ATOMLIST}{SUBSLIST}
  1995. %  
  1996. %     BONDLIST:  list of bonds 
  1997. %
  1998. %           none or r  :  aromatic six-membered ring
  1999. %           H or []    :  fully saturated form
  2000. %           a    :  1,2-double bond      b    :  2,3-double bond
  2001. %           c    :  3,3a-double bond     d    :  4,3a-double bond
  2002. %           e    :  4,5-double bond      f    :  5,6-double bond
  2003. %           g    :  6,7-double bond      h    :  7,7a-double bond
  2004. %           i    :  1,7a-double bond     j    :  3a,4a-double bond
  2005. %           A    :  aromatic circle (six-membered)
  2006. %           B    :  aromatic circle (five-membered)
  2007. %           {n+} :  plus at the n-nitrogen atom (n = 1 to 7)
  2008. %           {0+} :  plus (or others) at the center 
  2009. %                    of the five-membered cycle
  2010. %
  2011. %     ATOMLIST: list of heteroatoms (max 9 atoms)
  2012. %
  2013. %       for n = 1 to 7
  2014. %
  2015. %            n         : Hetero atom, e.g. N, O, etc. at n-position
  2016. %                        e.g. 1==N for N at 1-position
  2017. %            na        : Hetero atom at 3a or 7b (n=3 or 7)
  2018. %                        e.g. 3a==N (or 8==N) for N at 4a-position
  2019. %                             7a==N (or 9==N) for N at 8a-position
  2020. %
  2021. %     SUBSLIST: list of substituents (max 7 substitution positions)
  2022. %
  2023. %       for n = 1 to 8
  2024. %
  2025. %           nD         :  exocyclic double bond at n-atom
  2026. %           n or nS    :  exocyclic single bond at n-atom
  2027. %           nA         :  alpha single bond at n-atom
  2028. %           nB         :  beta single bond at n-atom
  2029. %           nSA        :  alpha single bond at n-atom (boldface)
  2030. %           nSB        :  beta single bond at n-atom (dotted line)
  2031. %           nSa        :  alpha (not specified) single bond at n-atom
  2032. %           nSb        :  beta (not specified) single bond at n-atom
  2033. %
  2034. %       for 8 (3a position) and 9 (7a position)
  2035. %
  2036. %           nD         :  exocyclic double bond at n-atom
  2037. %           n or nS    :  exocyclic single bond at n-atom
  2038. %           nA         :  alpha single bond at n-atom
  2039. %           nB         :  beta single bond at n-atom
  2040. %
  2041. %       e.g. 
  2042. %        
  2043. %        \nonaheteroh{1==N}{1==Cl;2==F}
  2044. %        \nonaheteroh[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  2045. %
  2046. \def\nonaheteroh{\@ifnextchar[{\@nonaheteroh}{\@nonaheteroh[r]}}
  2047. \def\@nonaheteroh[#1]#2#3{%
  2048. %%%%%%%%%%%%%%%%%%%%%%%%%%
  2049. % treatment of atom list %
  2050. %%%%%%%%%%%%%%%%%%%%%%%%%%
  2051. \iniflag\iniatom%
  2052. \@forsemicol\member:=#2\do{%
  2053. \expandafter\@m@mb@r\member;\relax%
  2054. \expandafter\twoch@r\@membera{}%
  2055. \ifcase\@tmpa%
  2056.  \or \xdef\ddd{\@memberb}%1
  2057.  \or \xdef\ccc{\@memberb}%2
  2058.  \or%
  2059.    \if\@tmpb a%
  2060.      \xdef\jjj{\@memberb}%3a
  2061.    \else\ifx\@tmpb\empty%
  2062.      \xdef\bbb{\@memberb}%3
  2063.    \fi\fi
  2064.  \or \xdef\hhh{\@memberb}%4
  2065.  \or \xdef\ggg{\@memberb}%5
  2066.  \or \xdef\fff{\@memberb}%6
  2067.  \or% 
  2068.    \if\@tmpb a%
  2069.      \xdef\iii{\@memberb}%7a
  2070.    \else\ifx\@tmpb\empty%
  2071.      \xdef\eee{\@memberb}%7
  2072.    \fi\fi
  2073. \or \xdef\jjj{\@memberb}%8 (= 3a)
  2074. \or \xdef\iii{\@memberb}%9 (= 7a)
  2075. \fi}%
  2076.  \begin{picture}(1200,1200)(-400,-800)%
  2077.   \iforigpt \put(-\shiftii,-\shiftiii){\circle*{50}}%
  2078.            \put(-\noshift,-\noshift){\circle{50}}% 
  2079.    \typeout{command `nonahetero' origin: %
  2080.     (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shiftiii)}\fi%
  2081. %%%%%%%%%%%%%%%%%%
  2082. % outer skeleton %
  2083. %%%%%%%%%%%%%%%%%%
  2084. {\let\fff=\jjj \let\eee=\iii%
  2085.  \put(0,0){\hskbondb}% bond between 2 and 3  3 and 2
  2086.  \put(0,0){\hskbondc}% bond between 1 and 2  4 and 3
  2087.  \put(0,0){\hskbondd}% bond between 7a and 3a  4 and 4a
  2088.  \put(0,0){\hskbonde}% bond between 1 and 7a  4a and 8a
  2089.  \put(0,0){\hskbondvert}% bond between 3 and 3a
  2090. }%
  2091. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg
  2092.  \let\ccc=\iii\let\bbb=\jjj%
  2093.  \put(0,-342){\hskbonda}% bond between 4 and 3a 8 and 8a
  2094.  \put(0,-342){\hskbondc}% bond between 7 and 7a 5 and 4a
  2095.  \put(0,-342){\hskbondf}% bond between 4 and 5 8 and 7
  2096.  \put(0,-342){\hskbondd}% bond between 7 and 6 5 and 6
  2097.  \put(0,-342){\hskbonde}% bond between 5 and 6 6 and 7
  2098. }%
  2099. %%%%%%%%%%%%%%%%%%%%%
  2100. % inner double bond %
  2101. %%%%%%%%%%%%%%%%%%%%%
  2102. \@tfor\member:=#1\do{%
  2103. \if\member r\relax%
  2104. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  2105.  \let\ccc=\iii\let\bbb=\jjj%
  2106.  \put(0,-342){\hbondb}% bond between 3a and 7a
  2107.  \put(0,-342){\hbondf}% bond between 4 and 5
  2108.  \put(0,-342){\hbondd}% bond between 6 and 7
  2109. }%
  2110. \else \if\member l\relax%
  2111. \else \if\member a\relax%
  2112.  \put(0,0){\hbondc}% bond between 3 and 4
  2113. \else \if\member b\relax%
  2114.  \put(0,0){\hbondb}% bond between 2 and 3
  2115. \else \if\member c\relax%
  2116.  \put(0,0){\hbondvert}% bond between 3 and 3a
  2117. \else \if\member d\relax%
  2118. {\let\aaa=\hhh \let\bbb=\jjj%
  2119.  \put(0,-342){\hbonda}% bond between 4 and 3a
  2120. }%
  2121. \else \if\member e\relax%
  2122. {\let\aaa=\hhh \let\fff=\ggg%
  2123.  \put(0,-342){\hbondf}% bond between 4 and 5
  2124. }%
  2125. \else \if\member f\relax%
  2126. {\let\eee=\fff \let\fff=\ggg%
  2127.  \put(0,-342){\hbonde}% bond between 5 and 6
  2128. }%
  2129. \else \if\member g\relax%
  2130. {\let\ddd=\eee \let\eee=\fff%
  2131.  \put(0,-342){\hbondd}% bond between 6 and 7
  2132. }%
  2133. \else \if\member h\relax%
  2134. {\let\ccc=\iii \let\ddd=\eee%
  2135.  \put(0,-342){\hbondc}% bond between 7 and 7a
  2136. }%
  2137. \else \if\member i\relax%
  2138. {\let\eee=\iii%
  2139.  \put(0,0){\hbondd}% bond between 1 and 7a
  2140. }%
  2141. \else \if\member j\relax%
  2142. {\let\ccc=\iii\let\bbb=\jjj%
  2143.  \put(0,-342){\hbondb}% bond between 7a and 3a
  2144. }%
  2145. \else \if\member B%left aromatic circle 
  2146.   \put(233,0){\circle{180}}%               %circle (five-membered)
  2147. \else \if\member A%left aromatic circle 
  2148.   \put(203,-342){\circle{240}}%            %circle (six-membered)
  2149. \else \expandafter\twoch@@r\member{}{}%
  2150.   \def\aax{3a} \def\aay{7a}%
  2151.       \if\@@tmpa 1\relax%
  2152.         \putratom{272}{-18}{\@@tmpb}%      % right type
  2153.       \else\if\@@tmpa 2\relax%
  2154.         \putratom{233}{60}{\@@tmpb}%       % right type
  2155.       \else\if\@@tmpa 3\relax%
  2156.         \putratom{120}{60}{\@@tmpb}%       % right type
  2157.       \else\if\@@tmpa 4\relax%
  2158.         \putratom{68}{-360}{\@@tmpb}%      % right type
  2159.       \else\if\@@tmpa 5\relax%
  2160.         \putratom{120}{-452}{\@@tmpb}%     % right type
  2161.       \else\if\@@tmpa 6\relax%
  2162.         \putratom{233}{-452}{\@@tmpb}%     % right type
  2163.       \else\if\@@tmpa 7\relax%
  2164.         \putratom{272}{-360}{\@@tmpb}%     % right type
  2165.       \else\if\@@tmpa 8\relax%
  2166.         \putratom{120}{-110}{\@@tmpb}%     % right type
  2167.       \else\ifx\@@tmpa\aax\relax%
  2168.         \putratom{120}{-110}{\@@tmpb}%     % right type
  2169.       \else\ifx\@@tmpa\aay\relax%
  2170.         \putratom{233}{-110}{\@@tmpb}%     % right type
  2171.       \else\if\@@tmpa 9\relax%
  2172.         \putratom{233}{-110}{\@@tmpb}%     % right type
  2173.       \else\if\@@tmpa 0\relax%
  2174.         \putratom{196}{-30}{\@@tmpb}%      % right type
  2175.       \fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi%
  2176. \fi\fi\fi\fi\fi\fi\fi\fi%
  2177. \fi\fi\fi\fi\fi\fi}%
  2178. %%%%%%%%%%%%%%%%%%%%%%%%
  2179. % setting hetero atoms %
  2180. %%%%%%%%%%%%%%%%%%%%%%%%
  2181. % hetero atom on 1
  2182. \ifx\ddd\empty\else%
  2183.    \@cliptrue%
  2184.    \putratom{356}{-36}{\ddd}%     % right type
  2185. %   \putratom{346}{-36}{\ddd}%     % right type
  2186. \fi%
  2187. % hetero atom on 2
  2188. \ifx\ccc\empty\else%
  2189.      \@ccliptrue%
  2190.      \putratom{273}{141}{\ccc}%   % right type
  2191. \fi%
  2192. % hetero atom on 3
  2193. \ifx\bbb\empty\else%
  2194.      \@bcliptrue%
  2195.      \putlatom{135}{141}{\bbb}%   % left type
  2196. \fi%
  2197. % hetero atom on 3a
  2198. {\let\fff=\jjj%
  2199. \ifx\fff\empty\else%
  2200.      \global\@jcliptrue
  2201.      \putlatom{135}{-211}{\jjj}%  % left type
  2202. \fi}%
  2203. % hetero atom on 4
  2204. {\let\aaa=\hhh%
  2205. \ifx\aaa\empty\else%
  2206.      \global\@hcliptrue%
  2207.      \putlatom{50}{-378}{\hhh}%   % left type
  2208. %     \putlatom{60}{-378}{\hhh}%   % left type
  2209. \fi}%
  2210. % hetero atom on 5
  2211. {\let\fff=\ggg%
  2212. \ifx\fff\empty\else%
  2213.      \global\@gcliptrue%
  2214.      \putlatom{135}{-553}{\ggg}%  % left type
  2215. \fi}%
  2216. % hetero atom on 6
  2217. {\let\eee=\fff%
  2218. \ifx\eee\empty\else%
  2219.      \global\@fcliptrue%
  2220.      \putratom{273}{-553}{\fff}%  % left type
  2221. \fi}%
  2222. % hetero atom on 7
  2223. {\let\ddd=\eee%
  2224. \ifx\ddd\empty\else%
  2225.    \global\@ecliptrue%
  2226.    \putratom{356}{-378}{\eee}%    % right type
  2227. %   \putratom{346}{-378}{\eee}%    % right type
  2228. \fi}%
  2229. % hetero atom on 7a
  2230. {\let\eee=\iii%
  2231. \ifx\eee\empty\else%
  2232.      \global\@icliptrue%
  2233.      \putratom{273}{-211}{\iii}%  % left type
  2234. \fi}%
  2235. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  2236. % setting substituents and exocyclic bonds %
  2237. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  2238. \put(0,0){\setsixringh{#3}{5}{1}{5}{-1}}%  %substituents on 1 to 3
  2239. {\@clipfalse \if@eclip \@cliptrue \fi%     %substituents on 5 to 7
  2240.  \@eclipfalse \if@fclip \@ecliptrue \fi%
  2241.  \@fclipfalse \if@gclip \@fcliptrue \fi%
  2242. \put(0,-342){\setsixringh{#3}{11}{3}{7}{-1}}%
  2243. }%
  2244. {\@aclipfalse \if@hclip \@acliptrue \fi%   %substituent on 4
  2245. \put(0,-342){\setsixringh{#3}{-3}{0}{2}{0}}%
  2246. }%
  2247. {\@clipfusefalse \if@iclip \@clipfusetrue \fi%
  2248.  \put(303,-171){\setatombond{#3}{-8}{4}}%   %9 for 7a position
  2249. }%
  2250. {\@clipfusefalse \if@jclip \@clipfusetrue \fi%
  2251.   \put(103,-171){\setatombond{#3}{-7}{10}}% %8 for 3a position
  2252. }%
  2253. \end{picture}\iniatom\iniflag}%        %end of \nonaheteroh macro
  2254. %
  2255. % ************************************
  2256. % * nonahetero derivatives           *
  2257. % *  (horizontal type, inverse type) *
  2258. % ************************************
  2259. % The following numbering is adopted in this macro. 
  2260. %
  2261. %
  2262. %           2   3
  2263. %
  2264. %        1       
  2265. %
  2266. %       (9)7a   3a(8)
  2267. %
  2268. %       7          4
  2269. %
  2270. %           6   5
  2271. %   ____                     ____
  2272. %  |cf.                          |
  2273. %  |        7 (9) 1              |
  2274. %  |        *  7a *              |
  2275. %  |   6  *   * *   *  2         |
  2276. %  |     |     |     |           |
  2277. %  |     |     |     |           |
  2278. %  |   5  *   * -----  3         |
  2279. %  |        *  3a                |
  2280. %  |        4 (8)                |
  2281. %  |        ^                    |
  2282. %  |        |                    |
  2283. %  |        the original point   |
  2284. %  |____                     ____|
  2285. %
  2286. %   \nonaheterohi[BONDLIST]{ATOMLIST}{SUBSLIST}
  2287. %  
  2288. %     BONDLIST:  list of bonds 
  2289. %
  2290. %           none or r  :  aromatic six-membered ring
  2291. %           H or []    :  fully saturated form
  2292. %           a    :  1,2-double bond      b    :  2,3-double bond
  2293. %           c    :  3,3a-double bond     d    :  4,3a-double bond
  2294. %           e    :  4,5-double bond      f    :  5,6-double bond
  2295. %           g    :  6,7-double bond      h    :  7,7a-double bond
  2296. %           i    :  1,7a-double bond     j    :  3a,4a-double bond
  2297. %           A    :  aromatic circle (six-membered)
  2298. %           B    :  aromatic circle (five-membered)
  2299. %           {n+} :  plus at the n-nitrogen atom (n = 1 to 7)
  2300. %           {0+} :  plus (or others) at the center 
  2301. %                    of the five-membered cycle
  2302. %
  2303. %     ATOMLIST: list of heteroatoms (max 9 atoms)
  2304. %
  2305. %       for n = 1 to 7
  2306. %
  2307. %            n         : Hetero atom, e.g. N, O, etc. at n-position
  2308. %                        e.g. 1==N for N at 1-position
  2309. %            na        : Hetero atom at 3a or 7b (n=3 or 7)
  2310. %                        e.g. 3a==N (or 8==N) for N at 4a-position
  2311. %                             7a==N (or 9==N) for N at 8a-position
  2312. %
  2313. %     SUBSLIST: list of substituents (max 7 substitution positions)
  2314. %
  2315. %       for n = 1 to 8
  2316. %
  2317. %           nD         :  exocyclic double bond at n-atom
  2318. %           n or nS    :  exocyclic single bond at n-atom
  2319. %           nA         :  alpha single bond at n-atom
  2320. %           nB         :  beta single bond at n-atom
  2321. %           nSA        :  alpha single bond at n-atom (boldface)
  2322. %           nSB        :  beta single bond at n-atom (dotted line)
  2323. %           nSa        :  alpha (not specified) single bond at n-atom
  2324. %           nSb        :  beta (not specified) single bond at n-atom
  2325. %
  2326. %       for 8 (3a position) and 9 (7a position)
  2327. %
  2328. %           nD         :  exocyclic double bond at n-atom
  2329. %           n or nS    :  exocyclic single bond at n-atom
  2330. %           nA         :  alpha single bond at n-atom
  2331. %           nB         :  beta single bond at n-atom
  2332. %
  2333. %       e.g. 
  2334. %        
  2335. %        \nonaheterohi{1==N}{1==Cl;2==F}
  2336. %        \nonaheterohi[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  2337. %
  2338. \def\nonaheterohi{\@ifnextchar[{\@nonaheterohi}{\@nonaheterohi[r]}}%
  2339. \def\@nonaheterohi[#1]#2#3{%
  2340. %%%%%%%%%%%%%%%%%%%%%%%%%%
  2341. % treatment of atom list %
  2342. %%%%%%%%%%%%%%%%%%%%%%%%%%
  2343. \iniflag\iniatom%initialize
  2344. \@forsemicol\member:=#2\do{%
  2345. \expandafter\@m@mb@r\member;\relax%
  2346. \expandafter\twoch@r\@membera{}%
  2347. \ifcase\@tmpa%
  2348.  \or \xdef\aaa{\@memberb}%1
  2349.  \or \xdef\bbb{\@memberb}%2
  2350.  \or%
  2351.    \if\@tmpb a%
  2352.      \xdef\iii{\@memberb}%3a
  2353.    \else\ifx\@tmpb\empty%
  2354.      \xdef\ccc{\@memberb}%3
  2355.    \fi\fi
  2356.  \or \xdef\eee{\@memberb}%4
  2357.  \or \xdef\fff{\@memberb}%5
  2358.  \or \xdef\ggg{\@memberb}%6
  2359.  \or% 
  2360.    \if\@tmpb a%
  2361.      \xdef\jjj{\@memberb}%7a
  2362.    \else\ifx\@tmpb\empty%
  2363.      \xdef\hhh{\@memberb}%7
  2364.    \fi\fi
  2365. \or \xdef\iii{\@memberb}%8 (= 3a)
  2366. \or \xdef\jjj{\@memberb}%9 (= 7a)
  2367. \fi}%
  2368.  \begin{picture}(1200,1200)(-400,-800)%
  2369.   \iforigpt \put(-\shiftii,-\shiftiii){\circle*{50}}%
  2370.            \put(-\noshift,-\noshift){\circle{50}}% 
  2371.    \typeout{command `nonaheterohi' origin: %
  2372.     (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shiftiii)}\fi%
  2373. %%%%%%%%%%%%%%%%%%
  2374. % outer skeleton %
  2375. %%%%%%%%%%%%%%%%%%
  2376. {\let\fff=\jjj \let\eee=\iii%
  2377.  \put(0,0){\hskbonda}% bond between 1 and 2
  2378.  \put(0,0){\hskbondb}% bond between 2 and 3
  2379.  \put(0,0){\hskbonde}% bond between 7a and 3a
  2380.  \put(0,0){\hskbondf}% bond between 1 and 7a
  2381.  \put(0,0){\hskbondverti}% bond between 3 and 3a
  2382. }%
  2383. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  2384.  \let\ccc=\iii\let\bbb=\jjj%
  2385.  \put(0,-342){\hskbonda}% bond between 7 and 7a
  2386.  \put(0,-342){\hskbondc}% bond between 4 and 3a
  2387.  \put(0,-342){\hskbondf}% bond between 6 and 7
  2388.  \put(0,-342){\hskbondd}% bond between 4 and 5 
  2389.  \put(0,-342){\hskbonde}% bond between 5 and 6 
  2390. }%
  2391. %%%%%%%%%%%%%%%%%%%%%
  2392. % inner double bond %
  2393. %%%%%%%%%%%%%%%%%%%%%
  2394. \@tfor\member:=#1\do{%
  2395. \if\member r\relax%
  2396. {\let\aaa=\hhh \let\ddd=\eee\let\eee=\fff\let\fff=\ggg%
  2397.  \let\ccc=\iii\let\bbb=\jjj%
  2398.  \put(0,-342){\hbondb}% bond between 3a and 7a
  2399.  \put(0,-342){\hbondf}% bond between 6 and 7
  2400.  \put(0,-342){\hbondd}% bond between 4 and 5
  2401. }%
  2402. \else \if\member l\relax%
  2403. \else \if\member a\relax%
  2404.  \put(0,0){\hbonda}% bond between 1 and 2
  2405. \else \if\member b\relax%
  2406.  \put(0,0){\hbondb}% bond between 2 and 3
  2407. \else \if\member c\relax%
  2408.  \put(0,0){\hbondverti}% bond between 3 and 3a
  2409. \else \if\member d\relax%
  2410. {\let\ccc=\iii \let\ddd=\eee%
  2411.  \put(0,-342){\hbondc}% bond between 4 and 3a
  2412. }%
  2413. \else \if\member e\relax%
  2414. {\let\ddd=\eee\let\eee=\fff%
  2415.  \put(0,-342){\hbondd}% bond between 4 and 5
  2416. }%
  2417. \else \if\member f\relax%
  2418. {\let\eee=\fff \let\fff=\ggg%
  2419.  \put(0,-342){\hbonde}% bond between 5 and 6
  2420. }%
  2421. \else \if\member g\relax%
  2422. {\let\aaa=\hhh \let\fff=\ggg%
  2423.  \put(0,-342){\hbondf}% bond between 7 and 6
  2424. }%
  2425. \else \if\member h\relax%
  2426. {\let\aaa=\hhh \let\bbb=\jjj%
  2427.  \put(0,-342){\hbonda}% bond between 7 and 7a
  2428. }%
  2429. \else \if\member i\relax%
  2430. {\let\fff=\jjj%
  2431.  \put(0,0){\hbondf}% bond between 1 and 7a
  2432. }%
  2433. \else \if\member j\relax%
  2434. {\let\ccc=\iii\let\bbb=\jjj%
  2435.  \put(0,-342){\hbondb}% bond between 7a and 3a
  2436. }%
  2437. \else \if\member B%aromatic circle 
  2438.   \put(173,0){\circle{180}}%               %circle (five-membered)
  2439. \else \if\member A%aromatic circle 
  2440.   \put(203,-342){\circle{240}}%            %circle (six-membered)
  2441. \else \expandafter\twoch@@r\member{}{}%
  2442.   \def\aax{7a} \def\aay{3a}%
  2443.       \if\@@tmpa 1\relax%
  2444.         \putratom{68}{-18}{\@@tmpb}%       % right type
  2445.       \else\if\@@tmpa 3\relax%
  2446.         \putratom{233}{60}{\@@tmpb}%       % right type
  2447.       \else\if\@@tmpa 2\relax%
  2448.         \putratom{120}{60}{\@@tmpb}%       % right type
  2449.       \else\if\@@tmpa 7\relax%
  2450.         \putratom{68}{-360}{\@@tmpb}%      % right type
  2451.       \else\if\@@tmpa 6\relax%
  2452.         \putratom{120}{-452}{\@@tmpb}%     % right type
  2453.       \else\if\@@tmpa 5\relax%
  2454.         \putratom{233}{-452}{\@@tmpb}%     % right type
  2455.       \else\if\@@tmpa 4\relax%
  2456.         \putratom{272}{-360}{\@@tmpb}%     % right type
  2457.       \else\if\@@tmpa 9\relax%
  2458.         \putratom{120}{-110}{\@@tmpb}%     % right type
  2459.       \else\ifx\@@tmpa\aax\relax%
  2460.         \putratom{120}{-110}{\@@tmpb}%     % right type
  2461.       \else\ifx\@@tmpa\aay\relax%
  2462.         \putratom{233}{-110}{\@@tmpb}%     % right type
  2463.       \else\if\@@tmpa 8\relax%
  2464.         \putratom{233}{-110}{\@@tmpb}%     % right type
  2465.       \else\if\@@tmpa 0\relax%
  2466.         \putratom{140}{-30}{\@@tmpb}%      % right type
  2467.       \fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi\fi%
  2468. \fi\fi\fi\fi\fi\fi\fi\fi%
  2469. \fi\fi\fi\fi\fi\fi}%
  2470. %%%%%%%%%%%%%%%%%%%%%%%%
  2471. % setting hetero atoms %
  2472. %%%%%%%%%%%%%%%%%%%%%%%%
  2473. % hetero atom on 1
  2474. \ifx\aaa\empty\else%
  2475.      \@acliptrue%
  2476.      \putlatom{50}{-36}{\aaa}%     % left type
  2477. %     \putlatom{60}{-36}{\aaa}%     % left type
  2478. \fi%
  2479. % hetero atom on 3
  2480. \ifx\ccc\empty\else%
  2481.      \@ccliptrue%
  2482.      \putratom{273}{141}{\ccc}%    % right type
  2483. \fi%
  2484. % hetero atom on 2
  2485. \ifx\bbb\empty\else%
  2486.      \@bcliptrue%
  2487.      \putlatom{135}{141}{\bbb}%    % left type
  2488. \fi%
  2489. % hetero atom on 7a
  2490. {\let\fff=\jjj%
  2491. \ifx\fff\empty\else%
  2492.      \global\@jcliptrue%
  2493.      \putlatom{135}{-211}{\jjj}%   % left type
  2494. \fi}%
  2495. % hetero atom on 7
  2496. {\let\aaa=\hhh%
  2497. \ifx\aaa\empty\else%
  2498.      \global\@hcliptrue%
  2499.      \putlatom{50}{-378}{\hhh}%    % left type
  2500. %     \putlatom{60}{-378}{\hhh}%    % left type
  2501. \fi}%
  2502. % hetero atom on 6
  2503. {\let\fff=\ggg%
  2504. \ifx\fff\empty\else%
  2505.      \global\@gcliptrue%
  2506.      \putlatom{135}{-553}{\ggg}%   % left type
  2507. \fi}%
  2508. % hetero atom on 5
  2509. {\let\eee=\fff%
  2510. \ifx\eee\empty\else%
  2511.      \global\@fcliptrue%
  2512.      \putratom{273}{-553}{\fff}%   % left type
  2513. \fi}%
  2514. % hetero atom on 4
  2515. {\let\ddd=\eee%
  2516. \ifx\ddd\empty\else%
  2517.    \global\@ecliptrue%
  2518.    \putratom{356}{-378}{\eee}%     % right type
  2519. %   \putratom{346}{-378}{\eee}%     % right type
  2520. \fi}%
  2521. % hetero atom on 3a
  2522. {\let\eee=\iii%
  2523. \ifx\eee\empty\else%
  2524.      \global\@icliptrue%
  2525.      \putratom{273}{-211}{\iii}%   % right type
  2526. \fi}%
  2527. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  2528. % setting substituents and exocyclic bonds %
  2529. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  2530. \put(0,0){\setsixringh{#3}{0}{0}{4}{0}}%   %substituents on 1 to 3
  2531. {\@clipfalse \if@eclip \@cliptrue \fi%     %substituents on 4 to 6
  2532.  \@eclipfalse \if@fclip \@ecliptrue \fi%
  2533.  \@fclipfalse \if@gclip \@fcliptrue \fi%
  2534. \put(0,-342){\setsixringh{#3}{0}{3}{7}{0}}%
  2535. }%
  2536. {\@aclipfalse \if@hclip \@acliptrue \fi%   %substituent on 7
  2537. \put(0,-342){\setsixringh{#3}{-6}{0}{2}{0}}%
  2538. }%
  2539. {\@clipfusefalse \if@iclip \@clipfusetrue \fi%
  2540.  \put(303,-171){\setatombond{#3}{-7}{4}}%  %8 for 3a position
  2541. }%
  2542. {\@clipfusefalse \if@jclip \@clipfusetrue \fi%
  2543.   \put(103,-171){\setatombond{#3}{-8}{10}}%%9 for 7a position
  2544. }%
  2545. \end{picture}\iniatom\iniflag}%      %end of \nonaheterohi macro
  2546. %
  2547. % **********************************************************
  2548. % * heterocycles having fused six- and five-membered rings *
  2549. % *  (horizontal type)                                     *
  2550. % **********************************************************
  2551. %
  2552. %   N-heterocycles:
  2553. %
  2554. %   \indoleh[BONDLIST]{SUBSLIST}
  2555. %   \indolehi[BONDLIST]{SUBSLIST}
  2556. %
  2557. %   \isoindoleh[BONDLIST]{SUBSLIST}
  2558. %   \isoindolehi[BONDLIST]{SUBSLIST}
  2559. %
  2560. %   \indolizineh[BONDLIST]{SUBSLIST}
  2561. %   \indolizinehi[BONDLIST]{SUBSLIST}
  2562. %          (different from the IUPAC numbering)
  2563. %
  2564. %   \purineh[BONDLIST]{SUBSLIST}
  2565. %   \purinehi[BONDLIST]{SUBSLIST}
  2566. %          (different from the IUPAC numbering)
  2567. %
  2568. %   O-heterocycles:
  2569. %
  2570. %   \benzofuraneh[BONDLIST]{SUBSLIST}
  2571. %   \benzofuranehi[BONDLIST]{SUBSLIST}
  2572. %
  2573. %   \isobenzofuranehi[BONDLIST]{SUBSLIST}
  2574. %
  2575. %   \benzoxazoleh[BONDLIST]{SUBSLIST}
  2576. %   \benzoxazolehi[BONDLIST]{SUBSLIST}
  2577. %
  2578. %     BONDLIST:  list of bonds 
  2579. %
  2580. %           none or r  :  aromatic six-membered ring
  2581. %           H or []    :  fully saturated form
  2582. %           a    :  1,2-double bond      b    :  2,3-double bond
  2583. %           c    :  3,3a-double bond     d    :  4,3a-double bond
  2584. %           e    :  4,5-double bond      f    :  5,6-double bond
  2585. %           g    :  6,7-double bond      h    :  7,7a-double bond
  2586. %           i    :  1,7a-double bond     j    :  3a,4a-double bond
  2587. %           A    :  aromatic circle
  2588. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 7)
  2589. %
  2590. %     SUBSLIST: list of substituents (max 7 substitution positions)
  2591. %
  2592. %       for n = 1 to 8
  2593. %
  2594. %           nD         :  exocyclic double bond at n-atom
  2595. %           n or nS    :  exocyclic single bond at n-atom
  2596. %           nA         :  alpha single bond at n-atom
  2597. %           nB         :  beta single bond at n-atom
  2598. %           nSA        :  alpha single bond at n-atom (boldface)
  2599. %           nSB        :  beta single bond at n-atom (dotted line)
  2600. %           nSa        :  alpha (not specified) single bond at n-atom
  2601. %           nSb        :  beta (not specified) single bond at n-atom
  2602. %
  2603. %       for 8 (3a position) and 9 (7a position)
  2604. %
  2605. %           nD         :  exocyclic double bond at n-atom
  2606. %           n or nS    :  exocyclic single bond at n-atom
  2607. %           nA         :  alpha single bond at n-atom
  2608. %           nB         :  beta single bond at n-atom
  2609. %
  2610. %       e.g. 
  2611. %        
  2612. %        \indoleh{1==N}{1==Cl;2==F}
  2613. %        \indoleh[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}
  2614. %
  2615. \def\purineh{\@ifnextchar[{\@purineh}{\@purineh[ra]}}%
  2616. \def\@purineh[#1]#2{%
  2617. \iforigpt \typeout{command `purineh' is based on `nonaheteroh'.}\fi%
  2618. \nonaheteroh[#1]{1==N;3==N;5==N;7==N}{#2}}%
  2619. \def\purinehi{\@ifnextchar[{\@purinehi}{\@purinehi[ra]}}%
  2620. \def\@purinehi[#1]#2{%
  2621. \iforigpt \typeout{command `purinehi' is based on `nonaheterohi'.}\fi%
  2622. \nonaheterohi[#1]{1==N;3==N;5==N;7==N}{#2}}%
  2623. %
  2624. \def\indoleh{\@ifnextchar[{\@indoleh}{\@indoleh[rb]}}%
  2625. \def\@indoleh[#1]#2{%
  2626. \iforigpt \typeout{command `indoleh' is based on `nonaheteroh'.}\fi%
  2627. \nonaheteroh[#1]{1==N}{#2}}%
  2628. \def\indolehi{\@ifnextchar[{\@indolehi}{\@indolehi[rb]}}%
  2629. \def\@indolehi[#1]#2{%
  2630. \iforigpt \typeout{command `indolehi' is based on `nonaheterohi'.}\fi%
  2631. \nonaheterohi[#1]{1==N}{#2}}%
  2632. %
  2633. \def\indolizineh{\@ifnextchar[{\@indolizineh}{\@indolizineh[aceg]}}%
  2634. \def\@indolizineh[#1]#2{%
  2635. \iforigpt \typeout{command `indolizineh' is based on `nonaheteroh'.}\fi%
  2636. \nonaheteroh[#1]{7a==N}{#2}}%
  2637. \def\indolizinehi{\@ifnextchar[{\@indolizinehi}{\@indolizinehi[aceg]}}%
  2638. \def\@indolizinehi[#1]#2{%
  2639. \iforigpt \typeout{command `indolizinehi' is based on `nonaheterohi'.}\fi%
  2640. \nonaheterohi[#1]{7a==N}{#2}}%
  2641. %
  2642. \def\isoindoleh{\@ifnextchar[{\@isoindoleh}{\@isoindoleh[cegi]}}%
  2643. \def\@isoindoleh[#1]#2{%
  2644. \iforigpt \typeout{command `isoindoleh' is based on `nonaheteroh'.}\fi%
  2645. \nonaheteroh[#1]{2==N}{#2}}%
  2646. \def\isoindolehi{\@ifnextchar[{\@isoindolehi}{\@isoindolehi[cegi]}}%
  2647. \def\@isoindolehi[#1]#2{%
  2648. \iforigpt \typeout{command `isoindolehi' is based on `nonaheterohi'.}\fi%
  2649. \nonaheterohi[#1]{2==N}{#2}}%
  2650. %
  2651. \def\benzofuraneh{\@ifnextchar[{\@benzofuraneh}{\@benzofuraneh[rb]}}%
  2652. \def\@benzofuraneh[#1]#2{%
  2653. \iforigpt \typeout{command `benzofuraneh' is based on `nonaheteroh'.}\fi%
  2654. \nonaheteroh[#1]{1==O}{#2}}%
  2655. \def\benzofuranehi{\@ifnextchar[{\@benzofuranehi}{\@benzofuranehi[rb]}}%
  2656. \def\@benzofuranehi[#1]#2{%
  2657. \iforigpt \typeout{command `benzofuranehi' is based on `nonaheterohi'.}\fi%
  2658. \nonaheterohi[#1]{1==O}{#2}}%
  2659. %
  2660. \def\isobenzofuraneh{\@ifnextchar[{\@isobenzofuraneh}%
  2661.  {\@isobenzofuraneh[cegi]}}%
  2662. \def\@isobenzofuraneh[#1]#2{%
  2663. \iforigpt \typeout{command `isobenzofuraneh' is based on `nonaheteroh'.}\fi%
  2664. \nonaheteroh[#1]{2==O}{#2}}%
  2665. \def\isobenzofuranehi{\@ifnextchar[{\@isobenzofuranehi}%
  2666.  {\@isobenzofuranehi[cegi]}}%
  2667. \def\@isobenzofuranehi[#1]#2{%
  2668. \iforigpt \typeout{command `isobenzofuranehi' is based on `nonaheterohi'.}\fi%
  2669. \nonaheterohi[#1]{2==O}{#2}}%
  2670. %
  2671. \def\benzoxazoleh{\@ifnextchar[{\@benzoxazoleh}{\@benzoxazoleh[rb]}}%
  2672. \def\@benzoxazoleh[#1]#2{%
  2673. \iforigpt \typeout{command `benzoxazoleh' is based on `nonaheteroh'.}\fi%
  2674. \nonaheteroh[#1]{1==O;3==N}{#2}}%
  2675. \def\benzoxazolehi{\@ifnextchar[{\@benzoxazolehi}{\@benzoxazolehi[rb]}}%
  2676. \def\@benzoxazolehi[#1]#2{%
  2677. \iforigpt \typeout{command `benzoxazolehi' is based on `nonaheterohi'.}\fi%
  2678. \nonaheterohi[#1]{1==O;3==N}{#2}}%
  2679. %
  2680. % **********************
  2681. % * six-membered unit  *
  2682. % *  (horizontal type) *
  2683. % **********************
  2684. % This macro is a six-membered fragment that can be fused to another 
  2685. % ring structure to produce a new ring system. The following 
  2686. % numbering is adopted in this macro. 
  2687. %
  2688. %                                   b
  2689. %                                2      3  
  2690. %                            a    -----    c
  2691. %                               *       *
  2692. %   the original point ===> 1 *           * 4
  2693. %          (0,0)                *       *  d
  2694. %                            f    -----
  2695. %                                6      5 
  2696. %                                   e
  2697. %
  2698. %   \sixunith[BONDLIST]{ATOMLIST}{SUBSLIST}{OMIT}
  2699. %  
  2700. %     BONDLIST = 
  2701. %
  2702. %           none       :  fully saturated
  2703. %           a          :  1,2-double bond
  2704. %           b          :  2,3-double bond
  2705. %           c          :  4,3-double bond
  2706. %           d          :  4,5-double bond
  2707. %           e          :  5,6-double bond
  2708. %           f          :  6,1-double bond
  2709. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  2710. %
  2711. %     ATOMLIST: list of heteroatoms (max 6 atoms)
  2712. %
  2713. %       for n = 1 to 6
  2714. %
  2715. %           n          : Hetero atom, e.g. N, O, etc. at n-position, 
  2716. %                        e.g. 1==N for N at 1-position
  2717. %
  2718. %     SUBSLIST: list of substituents (max 6 substitution positions)
  2719. %
  2720. %       for n = 1 to 6 
  2721. %
  2722. %           nD         :  exocyclic double bond at n-atom
  2723. %           n or nS    :  exocyclic single bond at n-atom
  2724. %           nA         :  alpha single bond at n-atom
  2725. %           nB         :  beta single bond at n-atom
  2726. %           nSA        :  alpha single bond at n-atom (boldface)
  2727. %           nSB        :  beta single bond at n-atom (dotted line)
  2728. %           nSa        :  alpha (not specified) single bond at n-atom
  2729. %           nSb        :  beta (not specified) single bond at n-atom
  2730. %
  2731. %     OMIT:  one bond omitted (a, b, c, d, e, or f)
  2732. %
  2733. %       e.g. 
  2734. %        
  2735. %        \sixhunitv{1==N}{1==Cl;2==F}{e}
  2736. %
  2737. \def\sixunith{\@ifnextchar[{\@sixunith}{\@sixunith[r]}}
  2738. \def\@sixunith[#1]#2#3#4{%
  2739. %%%%%%%%%%%%%%%%%%%%%%%%%%
  2740. % treatment of atom list %
  2741. %%%%%%%%%%%%%%%%%%%%%%%%%%
  2742. \iniatom\iniflag%initialize%
  2743. \@forsemicol\member:=#2\do{%
  2744. \expandafter\@m@mb@r\member;\relax%
  2745. \expandafter\twoch@r\@membera{}%
  2746. \ifcase\@tmpa%
  2747.  \or \xdef\aaa{\@memberb}%
  2748.  \or \xdef\bbb{\@memberb}%
  2749.  \or \xdef\ccc{\@memberb}%
  2750.  \or \xdef\ddd{\@memberb}%
  2751.  \or \xdef\eee{\@memberb}%
  2752.  \or \xdef\fff{\@memberb}%
  2753. \fi}%
  2754.  \begin{picture}(800,880)(-240,-400)%
  2755.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  2756.            \put(-\noshift,-\noshift){\circle{50}}% 
  2757.    \typeout{command `sixunith' origin: %
  2758.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  2759. %%%%%%%%%%%%%%%%%%
  2760. % outer skeleton %
  2761. %%%%%%%%%%%%%%%%%%
  2762. % changed OMIT into a list 1993/11/21 by Shinsaku Fujita
  2763. {\resetbdsw%
  2764. \@tfor\memBer:=#4\do{%
  2765. \if\memBer a\relax\gdef\@aaa{}\fi%
  2766. \if\memBer b\relax\gdef\@bbb{}\fi%
  2767. \if\memBer c\relax\gdef\@ccc{}\fi%
  2768. \if\memBer d\relax\gdef\@ddd{}\fi%
  2769. \if\memBer e\relax\gdef\@eee{}\fi%
  2770. \if\memBer f\relax\gdef\@fff{}\fi%
  2771. }%
  2772. \if\@aaa a\relax\hskbonda\fi% bond between 1 and 2
  2773. \if\@bbb b\relax\hskbondb\fi% bond between 2 and 3
  2774. \if\@ccc c\relax\hskbondc\fi% bond between 3 and 4
  2775. \if\@ddd d\relax\hskbondd\fi% bond between 4 and 5
  2776. \if\@eee e\relax\hskbonde\fi% bond between 5 and 6
  2777. \if\@fff f\relax\hskbondf\fi% bond between 6 and 1
  2778. }%
  2779. %\ifx#4a\relax \else%
  2780. % \hskbonda% bond between 1 and 2
  2781. %\fi%
  2782. %\ifx#4f\relax \else%
  2783. % \hskbondf% bond between 1 and 6
  2784. %\fi%
  2785. %\ifx#4c\relax \else%
  2786. % \hskbondc% bond between 4 and 3
  2787. %\fi%
  2788. %\ifx#4d\relax \else%
  2789. % \hskbondd% bond between 4 and 5
  2790. %\fi%
  2791. %\ifx#4b\relax \else%
  2792. % \hskbondb% bond between 3 and 2
  2793. %\fi%
  2794. %\ifx#4e\relax \else%
  2795. % \hskbonde% bond between 5 and 6
  2796. %\fi%
  2797. %%%%%%%%%%%%%%%%%%%%%
  2798. % inner double bond %
  2799. %%%%%%%%%%%%%%%%%%%%%
  2800. \@tfor\member:=#1\do{%
  2801. \if\member r\relax%
  2802. \else \if\member l\relax%
  2803. \else \if\member a\relax%
  2804.  \ifx#4a\relax \else%
  2805.   \hbonda%
  2806.  \fi%
  2807. \else \if\member b\relax%
  2808.  \ifx#4b\relax \else%
  2809.    \hbondb%
  2810.  \fi%
  2811. \else \if\member c\relax%
  2812.  \ifx#4c\relax \else%
  2813.    \hbondc%
  2814.  \fi%
  2815. \else \if\member d\relax%
  2816.  \ifx#4d\relax \else%
  2817.    \hbondd%
  2818.  \fi%
  2819. \else \if\member e\relax%
  2820.  \ifx#4e\relax \else%
  2821.    \hbonde%
  2822.  \fi%
  2823. \else \if\member f\relax%
  2824.  \ifx#4f\relax \else%
  2825.    \hbondf%
  2826.  \fi%
  2827. \else \if\member A%left aromatic circle 
  2828.   \put(203,0){\circle{240}}%                %circle
  2829. \else \expandafter\twoch@@r\member{}{}%
  2830.       \if\@@tmpa 4\relax%
  2831.         \putratom{272}{-18}{\@@tmpb}%       % right type
  2832.       \else\if\@@tmpa 1\relax%
  2833.         \putratom{68}{-18}{\@@tmpb}%        % right type
  2834.       \else\if\@@tmpa 3\relax
  2835.         \putratom{233}{60}{\@@tmpb}%        % right type
  2836.       \else\if\@@tmpa 2\relax%
  2837.         \putratom{120}{60}{\@@tmpb}%        % right type
  2838.       \else\if\@@tmpa 5\relax%
  2839.         \putratom{233}{-110}{\@@tmpb}%      % right type
  2840.       \else\if\@@tmpa 6\relax%
  2841.         \putratom{120}{-110}{\@@tmpb}%      % right type
  2842.       \fi\fi\fi\fi\fi\fi%
  2843. \fi\fi\fi\fi\fi\fi\fi\fi\fi}%
  2844. %%%%%%%%%%%%%%%%%%%%%%%%
  2845. % setting hetero atoms %
  2846. %%%%%%%%%%%%%%%%%%%%%%%%
  2847. \ifx\ddd\empty\else%
  2848.    \@cliptrue%
  2849.    \putratom{346}{-36}{\ddd}%               % right type
  2850. \fi%
  2851. \ifx\aaa\empty\else%
  2852.      \@acliptrue%
  2853.      \putlatom{60}{-36}{\aaa}%              % left type
  2854. \fi%
  2855. \ifx\bbb\empty\else%
  2856.      \@bcliptrue%
  2857.      \putlatom{135}{141}{\bbb}%             % left type
  2858. \fi%
  2859. \ifx\ccc\empty\else%
  2860.      \@ccliptrue%
  2861.      \putratom{273}{141}{\ccc}%             % right type
  2862. \fi%
  2863. \ifx\fff\empty\else%
  2864.      \@fcliptrue%
  2865.      \putlatom{135}{-211}{\fff}%            % left type
  2866. \fi%
  2867. \ifx\eee\empty\else%
  2868.      \@ecliptrue%
  2869.      \putratom{273}{-211}{\eee}%            % right type
  2870. \fi%
  2871. \setsixringh{#3}{0}{0}{7}{0}%
  2872. \end{picture}\iniatom\iniflag}%     %end of \sixunith macro
  2873. %
  2874. % **********************
  2875. % * five-membered unit *
  2876. % *  (horizontal type) *
  2877. % **********************
  2878. % This macro is a five-membered fragment that can be fused to another 
  2879. % ring structure to produce a new ring system. The following 
  2880. % numbering is adopted in this macro. 
  2881. %
  2882. %     3  _____  2
  2883. %       |       *
  2884. %       |         * 1 <===== the original point
  2885. %       |       *
  2886. %     4  -----  5
  2887. %
  2888. %   \fiveunith[BONDLIST]{ATOMLIST}{SUBSLIST}{OMIT}
  2889. %  
  2890. %     BONDLIST: list of inner double bonds 
  2891. %
  2892. %           a          :  1,2-double bond
  2893. %           b          :  2,3-double bond
  2894. %           c          :  4,3-double bond
  2895. %           d          :  4,5-double bond
  2896. %           e          :  5,1-double bond
  2897. %           A          :  aromatic circle
  2898. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  2899. %           {0+}       :  plus (or others) at the center
  2900. %
  2901. %     ATOMLIST: list of heteroatoms (max 5 atoms)
  2902. %
  2903. %       for n = 1 to 5
  2904. %
  2905. %           n          : Hetero atom, e.g. N, O, etc. at n-position
  2906. %                        e.g. 1==N for N at 1-position
  2907. %
  2908. %     SUBSLIST: list of substituents (max 5 substitution positions)
  2909. %
  2910. %       for n = 1 to 5 
  2911. %
  2912. %           nD         :  exocyclic double bond at n-atom
  2913. %           n or nS    :  exocyclic single bond at n-atom
  2914. %           nA         :  alpha single bond at n-atom
  2915. %           nB         :  beta single bond at n-atom
  2916. %           nSA        :  alpha single bond at n-atom (boldface)
  2917. %           nSB        :  beta single bond at n-atom (dotted line)
  2918. %           nSa        :  alpha (not specified) single bond at n-atom
  2919. %           nSb        :  beta (not specified) single bond at n-atom
  2920. %
  2921. %     OMIT:  one bond omitted (a, b, c, d, e, or f)
  2922. %
  2923. %       e.g. 
  2924. %        
  2925. %        \fiveunith{1==N}{1==H;2==F}{a}
  2926. %
  2927. \def\fiveunith{\@ifnextchar[{\@fiveunith}{\@fiveunith[r]}}
  2928. \def\@fiveunith[#1]#2#3#4{%
  2929. \iniatom\iniflag%initialize
  2930. %\def\aaa{}\def\bbb{}\def\ccc{}\def\ddd{}\def\eee{}\def\fff{}%
  2931. \@forsemicol\member:=#2\do{%
  2932. \expandafter\@m@mb@r\member;\relax%
  2933. \expandafter\twoch@r\@membera{}%
  2934. \ifcase\@tmpa%
  2935.  \or \xdef\ddd{\@memberb}%
  2936.  \or \xdef\ccc{\@memberb}%
  2937.  \or \xdef\bbb{\@memberb}%
  2938.  \or \xdef\fff{\@memberb}%
  2939.  \or \xdef\eee{\@memberb}%
  2940. \fi}%
  2941.  \begin{picture}(800,880)(-240,-400)%
  2942.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  2943.            \put(-\noshift,-\noshift){\circle{50}}% 
  2944.    \typeout{command `fiveunith' origin: %
  2945.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  2946. %%%%%%%%%%%%%%%%%%
  2947. % outer skeleton %
  2948. %%%%%%%%%%%%%%%%%%
  2949. % changed OMIT to a list 1993/11/21 by Shinsaku Fujita
  2950. {\resetbdsw%
  2951. \@tfor\memBer:=#4\do{%
  2952. \if\memBer a\relax\gdef\@aaa{}\fi%
  2953. \if\memBer b\relax\gdef\@bbb{}\fi%
  2954. \if\memBer c\relax\gdef\@ccc{}\fi%
  2955. \if\memBer d\relax\gdef\@ddd{}\fi%
  2956. \if\memBer e\relax\gdef\@eee{}\fi%
  2957. %\if\memBer f\relax\gdef\@fff{}\fi%
  2958. }%
  2959. \if\@aaa a\relax\hskbondc\fi% bond between 1 and 2
  2960. \if\@bbb b\relax\hskbondb\fi% bond between 2 and 3
  2961. \if\@ccc c\relax\hskbondvert\fi% bond between 3 and 4
  2962. \if\@ddd d\relax\hskbonde\fi% bond between 4 and 5
  2963. \if\@eee e\relax\hskbondd\fi% bond between 5 and 6
  2964. %\if\@fff f\relax\hskbondf\fi% bond between 6 and 1
  2965. }%
  2966. % old
  2967. %\ifx#4a\relax\else%
  2968. % \hskbondc%bond between 1 and 2
  2969. %\fi%
  2970. %\ifx#4e\relax\else%
  2971. % \hskbondd%bond between 1 and 5
  2972. %\fi%
  2973. %\ifx#4b\relax\else%
  2974. %  \hskbondb%bond between 2 to 3
  2975. %\fi%
  2976. %\ifx#4d\relax\else%
  2977. % \hskbonde%bond between 5 and 4
  2978. %\fi%
  2979. %\ifx#4c\relax\else%
  2980. % \hskbondvert%bond between 4 and 3
  2981. %\fi%
  2982. %%%%%%%%%%%%%%%%%%%%%
  2983. % inner double bond %
  2984. %%%%%%%%%%%%%%%%%%%%%
  2985. \@tfor\member:=#1\do{%
  2986. \if\member r%
  2987. \else \if\member a\relax%
  2988.  \ifx#4a\relax\else%
  2989.    \hbondc%
  2990.  \fi%
  2991. \else \if\member b\relax%
  2992.  \ifx#4b\relax\else%
  2993.   \hbondb%
  2994.  \fi%
  2995. \else \if\member c\relax%
  2996.  \ifx#4c\relax\else%
  2997.    \hbondvert%
  2998.  \fi%
  2999. \else \if\member d\relax%
  3000.  \ifx#4d\relax\else%
  3001.   \hbonde%
  3002.  \fi%
  3003. \else \if\member e\relax%
  3004.  \ifx#4e\relax\else%
  3005.   \hbondd%
  3006.  \fi%
  3007. \else \if\member A%left aromatic circle 
  3008.   \put(233,0){\circle{180}}%               %circle
  3009. \else \expandafter\twoch@@r\member{}{}%
  3010.       \if\@@tmpa 1\relax%
  3011.         \putratom{272}{-18}{\@@tmpb}%      % right type
  3012.       \else\if\@@tmpa 2\relax%
  3013.         \putratom{233}{60}{\@@tmpb}%       % right type
  3014.       \else\if\@@tmpa 3\relax%
  3015.         \putratom{120}{60}{\@@tmpb}%       % right type
  3016.       \else\if\@@tmpa 5\relax%
  3017.         \putratom{233}{-110}{\@@tmpb}%     % right type
  3018.       \else\if\@@tmpa 4\relax%
  3019.         \putratom{120}{-110}{\@@tmpb}%     % right type
  3020.       \else\if\@@tmpa 0\relax%
  3021.         \putratom{196}{-30}{\@@tmpb}%      % right type
  3022.       \fi\fi\fi\fi\fi\fi%
  3023. \fi\fi\fi\fi\fi\fi\fi}%
  3024. %%%%%%%%%%%%%%%%%%%%%%%
  3025. % setting heteroatoms %
  3026. %%%%%%%%%%%%%%%%%%%%%%%
  3027. \ifx\ddd\empty\else%
  3028.    \@cliptrue%
  3029.    \putratom{346}{-36}{\ddd}%              % right type
  3030. \fi%
  3031. \ifx\bbb\empty\else%
  3032.      \@bcliptrue%
  3033.      \putlatom{135}{141}{\bbb}%            % left type
  3034. \fi%
  3035. \ifx\ccc\empty\else%
  3036.      \@ccliptrue%
  3037.      \putratom{273}{141}{\ccc}%            % right type
  3038. \fi%
  3039. \ifx\fff\empty\else%
  3040.      \@fcliptrue%
  3041.      \putlatom{135}{-211}{\fff}%           % left type
  3042. \fi%
  3043. \ifx\eee\empty\else%
  3044.      \@ecliptrue%
  3045.      \putratom{273}{-211}{\eee}%           % right type
  3046. \fi%
  3047. %%%%%%%%%%%%%%%%%%%%%%%%
  3048. % setting substituents %
  3049. %%%%%%%%%%%%%%%%%%%%%%%%
  3050. \setsixringh{#3}{5}{1}{5}{-1}%   % for 1 to 3
  3051. \setsixringh{#3}{10}{4}{7}{-1}%  % for 4 to 5
  3052. \end{picture}\iniatom\iniflag}%  %end of \fiveunith macro
  3053. %
  3054. % ************************************
  3055. % * five-membered unit               *
  3056. % *  (horizontal type, inverse type) *
  3057. % ************************************
  3058. % This macro is a five-membered fragment that can be fused to another 
  3059. % ring structure to produce a new ring system. The following 
  3060. % numbering is adopted in this macro. 
  3061. %
  3062. %                       2  -----  3
  3063. %                        *       |
  3064. % the original point 1 *         |
  3065. %                        *       |
  3066. %                           _____|
  3067. %                        5        4
  3068. %
  3069. %   \fiveunithi[BONDLIST]{ATOMLIST}{SUBSLIST}{OMIT}
  3070. %  
  3071. %     BONDLIST: list of inner double bonds 
  3072. %
  3073. %           a          :  1,2-double bond
  3074. %           b          :  2,3-double bond
  3075. %           c          :  4,3-double bond
  3076. %           d          :  4,5-double bond
  3077. %           e          :  5,1-double bond
  3078. %           A          :  aromatic circle
  3079. %           {n+}       :  plus at the n-nitrogen atom (n = 1 to 4)
  3080. %           {0+}       :  plus (or others) at the center
  3081. %
  3082. %     ATOMLIST: list of heteroatoms (max 5 atoms)
  3083. %
  3084. %       for n = 1 to 5
  3085. %
  3086. %           n          : Hetero atom, e.g. N, O, etc. at n-position
  3087. %                        e.g. 1==N for N at 1-position
  3088. %
  3089. %     SUBSLIST: list of substituents (max 5 substitution positions)
  3090. %
  3091. %       for n = 1 to 5 
  3092. %
  3093. %           nD         :  exocyclic double bond at n-atom
  3094. %           n or nS    :  exocyclic single bond at n-atom
  3095. %           nA         :  alpha single bond at n-atom
  3096. %           nB         :  beta single bond at n-atom
  3097. %           nSA        :  alpha single bond at n-atom (boldface)
  3098. %           nSB        :  beta single bond at n-atom (dotted line)
  3099. %           nSa        :  alpha (not specified) single bond at n-atom
  3100. %           nSb        :  beta (not specified) single bond at n-atom
  3101. %
  3102. %     OMIT:  one bond omitted (a, b, c, d, e, or f)
  3103. %
  3104. %       e.g. 
  3105. %        
  3106. %        \fiveunithi{1==N}{1==H;2==F}{a}
  3107. %
  3108. \def\fiveunithi{\@ifnextchar[{\@fiveunithi}{\@fiveunithi[r]}}%
  3109. \def\@fiveunithi[#1]#2#3#4{%
  3110. \iniatom\iniflag%initialize
  3111. %\def\aaa{}\def\bbb{}\def\ccc{}\def\ddd{}\def\eee{}\def\fff{}%
  3112. \@forsemicol\member:=#2\do{%
  3113. \expandafter\@m@mb@r\member;\relax%
  3114. \expandafter\twoch@r\@membera{}%
  3115. \ifcase\@tmpa%
  3116.  \or \xdef\aaa{\@memberb}%
  3117.  \or \xdef\bbb{\@memberb}%
  3118.  \or \xdef\ccc{\@memberb}%
  3119.  \or \xdef\eee{\@memberb}%
  3120.  \or \xdef\fff{\@memberb}%
  3121. \fi}%
  3122.  \begin{picture}(800,880)(-240,-400)%
  3123.   \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}%
  3124.            \put(-\noshift,-\noshift){\circle{50}}% 
  3125.    \typeout{command `fiveunithi' origin: %
  3126.     (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi%
  3127. %%%%%%%%%%%%%%%%%%
  3128. % outer skeleton %
  3129. %%%%%%%%%%%%%%%%%%
  3130. % changed OMIT to a list 1993/11/21 by Shinsaku Fujita
  3131. {\resetbdsw%
  3132. \@tfor\memBer:=#4\do{%
  3133. \if\memBer a\relax\gdef\@aaa{}\fi%
  3134. \if\memBer b\relax\gdef\@bbb{}\fi%
  3135. \if\memBer c\relax\gdef\@ccc{}\fi%
  3136. \if\memBer d\relax\gdef\@ddd{}\fi%
  3137. \if\memBer e\relax\gdef\@eee{}\fi%
  3138. %\if\memBer f\relax\gdef\@fff{}\fi%
  3139. }%
  3140. \if\@aaa a\relax\hskbonda\fi% bond between 1 and 2
  3141. \if\@bbb b\relax\hskbondb\fi% bond between 2 and 3
  3142. \if\@ccc c\relax\hskbondverti\fi% bond between 3 and 4
  3143. \if\@ddd d\relax\hskbonde\fi% bond between 4 and 5
  3144. \if\@eee e\relax\hskbondf\fi% bond between 5 and 6
  3145. %\if\@fff f\relax\hskbondf\fi% bond between 6 and 1
  3146. }%
  3147. % old
  3148. %\ifx#4a\relax\else%
  3149. % \hskbonda%bond between 1 and 2
  3150. %\fi%
  3151. %\ifx#4e\relax\else%
  3152. % \hskbondf%bond between 1 and 5
  3153. %\fi%
  3154. %\ifx#4b\relax\else%
  3155. %  \hskbondb%bond between 2 to 3
  3156. %\fi%
  3157. %\ifx#4d\relax\else%
  3158. % \hskbonde%bond between 5 and 4
  3159. %\fi%
  3160. %\ifx#4c\relax\else%
  3161. % \hskbondverti%bond between 4 and 3
  3162. %\fi%
  3163. %%%%%%%%%%%%%%%%%%%%%
  3164. % inner double bond %
  3165. %%%%%%%%%%%%%%%%%%%%%
  3166. \@tfor\member:=#1\do{%
  3167. \if\member r%
  3168. \else \if\member a\relax%
  3169.  \ifx#4a\relax\else%
  3170.    \hbonda%
  3171.  \fi%
  3172. \else \if\member b\relax%
  3173.  \ifx#4b\relax\else%
  3174.   \hbondb%
  3175.  \fi%
  3176. \else \if\member c\relax%
  3177.  \ifx#4c\relax\else%
  3178.    \hbondverti%
  3179.  \fi%
  3180. \else \if\member d\relax%
  3181.  \ifx#4d\relax\else%
  3182.   \hbonde%
  3183.  \fi%
  3184. \else \if\member e\relax%
  3185.  \ifx#4e\relax\else%
  3186.   \hbondf%
  3187.  \fi%
  3188. \else \if\member A%left aromatic circle 
  3189.   \put(173,0){\circle{180}}%                %circle
  3190. \else \expandafter\twoch@@r\member{}{}%     %plus or minus charges
  3191.       \if\@@tmpa 1\relax%
  3192.         \putratom{-38}{282}{\@@tmpb}%       % right type
  3193.       \else\if\@@tmpa 2\relax%
  3194.         \putratom{60}{233}{\@@tmpb}%        % right type
  3195.       \else\if\@@tmpa 3\relax%
  3196.         \putratom{60}{120}{\@@tmpb}%        % right type
  3197.       \else\if\@@tmpa 4\relax%
  3198.         \putratom{-60}{120}{\@@tmpb}%       % right type
  3199.       \else\if\@@tmpa 5\relax%
  3200.         \putratom{-60}{233}{\@@tmpb}%       % right type
  3201.       \else\if\@@tmpa 0\relax%
  3202.         \putratom{140}{-30}{\@@tmpb}%       % right type
  3203.       \fi\fi\fi\fi\fi\fi%
  3204. \fi\fi\fi\fi\fi\fi\fi}%
  3205. %%%%%%%%%%%%%%%%%%%%%%%
  3206. % setting heteroatoms %
  3207. %%%%%%%%%%%%%%%%%%%%%%%
  3208. \ifx\aaa\empty\else%
  3209.      \@acliptrue%
  3210.      \putlatom{60}{-36}{\aaa}%              % left type
  3211. \fi%
  3212. \ifx\bbb\empty\else%
  3213.      \@bcliptrue%
  3214.      \putlatom{135}{141}{\bbb}%             % left type
  3215. \fi%
  3216. \ifx\ccc\empty\else%
  3217.      \@ccliptrue%
  3218.      \putratom{273}{141}{\ccc}%             % right type
  3219. \fi%
  3220. \ifx\fff\empty\else%
  3221.      \@fcliptrue%
  3222.      \putlatom{135}{-211}{\fff}%            % left type
  3223. \fi%
  3224. \ifx\eee\empty\else%
  3225.      \@ecliptrue%
  3226.      \putratom{273}{-211}{\eee}%            % right type
  3227. \fi%
  3228. %%%%%%%%%%%%%%%%%%%%%%%%
  3229. % setting substituents %
  3230. %%%%%%%%%%%%%%%%%%%%%%%%
  3231. \setsixringh{#3}{0}{0}{4}{0}%  % for 1 to 3
  3232. \setsixringh{#3}{1}{4}{7}{0}%  % for 4 to 5
  3233. \end{picture}\iniatom\iniflag}%      %end of \fiveunithi macro
  3234.  
  3235.