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Text File  |  1988-06-26  |  6KB  |  152 lines
  1. chemical_name("Coronene  (C24H12)")
  2. chemical(a(36,"H ",o("1s",1,"σ",16)))
  3. chemical(a(16,"C ",o("sp2'",1,"σ",36)))
  4. chemical(a(35,"H ",o("1s",1,"σ",15)))
  5. chemical(a(15,"C ",o("sp2'",1,"σ",35)))
  6. chemical(a(34,"H ",o("1s",1,"σ",22)))
  7. chemical(a(22,"C ",o("sp2`",1,"σ",34)))
  8. chemical(a(33,"H ",o("1s",1,"σ",21)))
  9. chemical(a(21,"C ",o("sp2`",1,"σ",33)))
  10. chemical(a(32,"H ",o("1s",1,"σ",23)))
  11. chemical(a(23,"C ",o("sp2'",1,"σ",32)))
  12. chemical(a(31,"H ",o("1s",1,"σ",24)))
  13. chemical(a(24,"C ",o("sp2'",1,"σ",31)))
  14. chemical(a(30,"H ",o("1s",1,"σ",18)))
  15. chemical(a(18,"C ",o("sp2^",1,"σ",30)))
  16. chemical(a(29,"H ",o("1s",1,"σ",19)))
  17. chemical(a(19,"C ",o("sp2`",1,"σ",29)))
  18. chemical(a(28,"H ",o("1s",1,"σ",13)))
  19. chemical(a(13,"C ",o("sp2`",1,"σ",28)))
  20. chemical(a(27,"H ",o("1s",1,"σ",12)))
  21. chemical(a(12,"C ",o("sp2`",1,"σ",27)))
  22. chemical(a(26,"H ",o("1s",1,"σ",9)))
  23. chemical(a(9,"C ",o("sp2^",1,"σ",26)))
  24. chemical(a(25,"H ",o("1s",1,"σ",8)))
  25. chemical(a(8,"C ",o("sp2^",1,"σ",25)))
  26. chemical(a(14,"C ",o("sp2`",1,"σ",4)))
  27. chemical(a(4,"C ",o("sp2^",1,"σ",14)))
  28. chemical(a(16,"C ",o("sp2^",1,"σ",7)))
  29. chemical(a(7,"C ",o("sp2'",1,"σ",16)))
  30. chemical(a(19,"C ",o("sp2^",1,"σ",14)))
  31. chemical(a(14,"C ",o("sp2^",1,"σ",19)))
  32. chemical(a(24,"C ",o("sp2^",1,"σ",17)))
  33. chemical(a(17,"C ",o("sp2'",1,"σ",24)))
  34. chemical(a(10,"C ",o("sp2`",1,"σ",22)))
  35. chemical(a(22,"C ",o("sp2^",1,"σ",10)))
  36. chemical(a(24,"C ",o("sp2`",1,"σ",23)))
  37. chemical(a(23,"C ",o("sp2^",1,"σ",24)))
  38. chemical(a(23,"C ",o("sp2`",1,"σ",20)))
  39. chemical(a(20,"C ",o("sp2'",1,"σ",23)))
  40. chemical(a(22,"C ",o("sp2'",1,"σ",21)))
  41. chemical(a(21,"C ",o("sp2^",1,"σ",22)))
  42. chemical(a(21,"C ",o("sp2'",1,"σ",20)))
  43. chemical(a(20,"C ",o("sp2`",1,"σ",21)))
  44. chemical(a(20,"C ",o("sp2^",1,"σ",2)))
  45. chemical(a(2,"C ",o("sp2^",1,"σ",20)))
  46. chemical(a(19,"C ",o("sp2'",1,"σ",18)))
  47. chemical(a(18,"C ",o("sp2`",1,"σ",19)))
  48. chemical(a(18,"C ",o("sp2'",1,"σ",17)))
  49. chemical(a(17,"C ",o("sp2`",1,"σ",18)))
  50. chemical(a(17,"C ",o("sp2^",1,"σ",3)))
  51. chemical(a(3,"C ",o("sp2^",1,"σ",17)))
  52. chemical(a(16,"C ",o("sp2`",1,"σ",15)))
  53. chemical(a(15,"C ",o("sp2^",1,"σ",16)))
  54. chemical(a(15,"C ",o("sp2`",1,"σ",11)))
  55. chemical(a(11,"C ",o("sp2'",1,"σ",15)))
  56. chemical(a(14,"C ",o("sp2'",1,"σ",13)))
  57. chemical(a(13,"C ",o("sp2^",1,"σ",14)))
  58. chemical(a(13,"C ",o("sp2'",1,"σ",12)))
  59. chemical(a(12,"C ",o("sp2^",1,"σ",13)))
  60. chemical(a(12,"C ",o("sp2'",1,"σ",11)))
  61. chemical(a(11,"C ",o("sp2`",1,"σ",12)))
  62. chemical(a(11,"C ",o("sp2^",1,"σ",5)))
  63. chemical(a(5,"C ",o("sp2^",1,"σ",11)))
  64. chemical(a(1,"C ",o("sp2^",1,"σ",10)))
  65. chemical(a(10,"C ",o("sp2^",1,"σ",1)))
  66. chemical(a(10,"C ",o("sp2'",1,"σ",9)))
  67. chemical(a(9,"C ",o("sp2`",1,"σ",10)))
  68. chemical(a(9,"C ",o("sp2'",1,"σ",8)))
  69. chemical(a(8,"C ",o("sp2`",1,"σ",9)))
  70. chemical(a(8,"C ",o("sp2'",1,"σ",7)))
  71. chemical(a(7,"C ",o("sp2`",1,"σ",8)))
  72. chemical(a(7,"C ",o("sp2^",1,"σ",6)))
  73. chemical(a(6,"C ",o("sp2^",1,"σ",7)))
  74. chemical(a(6,"C ",o("sp2`",1,"σ",1)))
  75. chemical(a(1,"C ",o("sp2'",1,"σ",6)))
  76. chemical(a(6,"C ",o("sp2'",1,"σ",5)))
  77. chemical(a(5,"C ",o("sp2`",1,"σ",6)))
  78. chemical(a(5,"C ",o("sp2'",1,"σ",4)))
  79. chemical(a(4,"C ",o("sp2`",1,"σ",5)))
  80. chemical(a(4,"C ",o("sp2'",1,"σ",3)))
  81. chemical(a(3,"C ",o("sp2`",1,"σ",4)))
  82. chemical(a(3,"C ",o("sp2'",1,"σ",2)))
  83. chemical(a(2,"C ",o("sp2`",1,"σ",3)))
  84. chemical(a(2,"C ",o("sp2'",1,"σ",1)))
  85. chemical(a(1,"C ",o("sp2`",1,"σ",2)))
  86. atomlocation(36,l(4221,0,-3832,0.375,0,-3.1417993846,0,3848),1)
  87. atomlocation(35,l(5503,0,-1384,0.375,0,0,0,3848),1)
  88. atomlocation(34,l(-4005,0,-3978,0.375,0,-4.1889893775,0,3848),1)
  89. atomlocation(33,l(-5503,0,-1384,0.375,0,-3.14159265,0,3848),1)
  90. atomlocation(32,l(-5503,0,1512,0.375,0,-3.14159265,0,3848),1)
  91. atomlocation(31,l(-4021,0,4160,0.375,0,-0.0001946888204,0,3848),1)
  92. atomlocation(30,l(-1499,0,5554,0.375,0,-2.0950093782,0,3848),1)
  93. atomlocation(29,l(1497,0,5663,0.375,0,-5.2363993847,0,3848),1)
  94. atomlocation(28,l(4005,0,4106,0.375,0,-1.0474087705,0,3848),1)
  95. atomlocation(27,l(5503,0,1512,0.375,0,0,0,3848),1)
  96. atomlocation(26,l(-1496,0,-5428,0.375,0,-4.1894187597,0,3848),1)
  97. atomlocation(25,l(1499,0,-5426,0.375,0,-5.2366140769,0,3848),1)
  98. atomlocation(24,l(-3344,0,2960,0.643,0,62.831661045,3.141590871,1290),1)
  99. atomlocation(23,l(-4180,0,1512,0.643,0,62.831873084,0,1290),1)
  100. atomlocation(22,l(-3344,0,-2832,0.643,0,-5.2361846882,0,1290),1)
  101. atomlocation(21,l(-4180,0,-1384,0.643,0,-4.1887799926,0,1290),1)
  102. atomlocation(20,l(-3344,0,64,0.643,0,63.879063084,0,1290),1)
  103. atomlocation(19,l(835,0,4409,0.643,0,-0.00040938184083,0,1290),1)
  104. atomlocation(18,l(-837,0,4408,0.643,0,-1.047604689,0,1290),1)
  105. atomlocation(17,l(-1672,0,2960,0.643,3.14159265,62.831443698,0,1290),1)
  106. atomlocation(16,l(3344,0,-2832,0.643,3.141590881,62.831648999,0,1290),1)
  107. atomlocation(15,l(4180,0,-1384,0.643,3.141590881,62.831861038,3.141590871,1290),1)
  108. atomlocation(14,l(1672,0,2959,0.643,0,-3.1420087669,0,1290),1)
  109. atomlocation(13,l(3344,0,2960,0.643,0,-2.0946040777,0,1290),1)
  110. atomlocation(12,l(4180,0,1512,0.643,0,-1.0471993884,0,1290),1)
  111. atomlocation(11,l(3344,0,64,0.643,3.14159265,63.879051038,3.141590871,1290),1)
  112. atomlocation(10,l(-1672,0,-2834,0.643,0,-2.0948187597,0,1290),1)
  113. atomlocation(9,l(-835,0,-4281,0.643,0,-3.1420140705,0,1290),1)
  114. atomlocation(8,l(837,0,-4280,0.643,0,-4.1892093813,0,1290),1)
  115. atomlocation(7,l(1672,0,-2832,0.643,0,62.831431656,3.141590871,1290),1)
  116. atomlocation(6,l(836,0,-1384,0.643,0,-4.1887946921,0,1290),1)
  117. atomlocation(5,l(1672,0,64,0.643,0,-5.2359900028,0,1290),1)
  118. atomlocation(4,l(836,0,1512,0.643,0,0,0,1290),1)
  119. atomlocation(3,l(-836,0,1512,0.643,0,-1.0471899962,0,1290),1)
  120. atomlocation(2,l(-1672,0,64,0.643,0,-2.0943853034,0,1290),1)
  121. atomlocation(1,l(-836,0,-1384,0.643,6.2832,6.2832,6.2832,1290),1)
  122. commandactive("Files")
  123. viewshown("Top")
  124. grid(8)
  125. atom_count(37)
  126. valencelist(24,2,4)
  127. valencelist(23,2,4)
  128. valencelist(22,2,4)
  129. valencelist(21,2,4)
  130. valencelist(20,2,4)
  131. valencelist(19,2,4)
  132. valencelist(18,2,4)
  133. valencelist(17,2,4)
  134. valencelist(16,2,4)
  135. valencelist(15,2,4)
  136. valencelist(14,2,4)
  137. valencelist(13,2,4)
  138. valencelist(12,2,4)
  139. valencelist(11,2,4)
  140. valencelist(10,2,4)
  141. valencelist(9,2,4)
  142. valencelist(8,2,4)
  143. valencelist(7,2,4)
  144. valencelist(6,2,4)
  145. valencelist(5,2,4)
  146. valencelist(4,2,4)
  147. valencelist(3,2,4)
  148. valencelist(2,2,4)
  149. valencelist(1,2,4)
  150. valencelist(2,1,4)
  151. valencelist(1,1,4)
  152.