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Text File  |  1991-09-08  |  8KB  |  181 lines
  1. atomlocation(1,l(0,0,0,0.7,6.2832,6.2832,6.2832,-25369),1)
  2. chemical(a(1,"C",o("sp3_6~",1,"σ",13)))
  3. chemical(a(1,"C",o("sp3_6'",1,"σ",6)))
  4. chemical(a(1,"C",o("sp3_6^",1,"σ",14)))
  5. chemical(a(1,"C",o("sp3_6`",1,"σ",3)))
  6. chemical(a(1,"C",o("3d(a)",0,"no",0)))
  7. chemical(a(1,"C",o("3d(b)",0,"no",0)))
  8. chemical(a(1,"C",o("3d(c)",0,"no",0)))
  9. chemical(a(1,"C",o("3d(d)",0,"no",0)))
  10. chemical(a(1,"C",o("3d(e)",0,"no",0)))
  11. atomlocation(2,l(26,0,3146,0.7,0,5.236002271,0,-25369),1)
  12. chemical(a(2,"C",o("sp3_6~",1,"σ",10)))
  13. chemical(a(2,"C",o("sp3_6'",1,"σ",3)))
  14. chemical(a(2,"C",o("sp3_6^",1,"σ",8)))
  15. chemical(a(2,"C",o("sp3_6`",1,"σ",4)))
  16. chemical(a(2,"C",o("3d(a)",0,"no",0)))
  17. chemical(a(2,"C",o("3d(b)",0,"no",0)))
  18. chemical(a(2,"C",o("3d(c)",0,"no",0)))
  19. chemical(a(2,"C",o("3d(d)",0,"no",0)))
  20. chemical(a(2,"C",o("3d(e)",0,"no",0)))
  21. atomlocation(3,l(-636,0,1573,0.7,0,4.188804627,0,-25369),1)
  22. chemical(a(3,"C",o("sp3_6~",1,"σ",9)))
  23. chemical(a(3,"C",o("sp3_6'",1,"σ",1)))
  24. chemical(a(3,"C",o("sp3_6^",1,"σ",15)))
  25. chemical(a(3,"C",o("sp3_6`",1,"σ",2)))
  26. chemical(a(3,"C",o("3d(a)",0,"no",0)))
  27. chemical(a(3,"C",o("3d(b)",0,"no",0)))
  28. chemical(a(3,"C",o("3d(c)",0,"no",0)))
  29. chemical(a(3,"C",o("3d(d)",0,"no",0)))
  30. chemical(a(3,"C",o("3d(e)",0,"no",0)))
  31. atomlocation(4,l(1833,0,3133,0.7,0,0,0,-25369),1)
  32. chemical(a(4,"C",o("sp3_6~",1,"σ",12)))
  33. chemical(a(4,"C",o("sp3_6'",1,"σ",2)))
  34. chemical(a(4,"C",o("sp3_6^",1,"σ",7)))
  35. chemical(a(4,"C",o("sp3_6`",1,"σ",5)))
  36. chemical(a(4,"C",o("3d(a)",0,"no",0)))
  37. chemical(a(4,"C",o("3d(b)",0,"no",0)))
  38. chemical(a(4,"C",o("3d(c)",0,"no",0)))
  39. chemical(a(4,"C",o("3d(d)",0,"no",0)))
  40. chemical(a(4,"C",o("3d(e)",0,"no",0)))
  41. atomlocation(5,l(2730,0,1547,0.7,0,1.047197644,0,-25369),1)
  42. chemical(a(5,"C",o("sp3_6~",1,"σ",16)))
  43. chemical(a(5,"C",o("sp3_6'",1,"σ",4)))
  44. chemical(a(5,"C",o("sp3_6^",1,"σ",17)))
  45. chemical(a(5,"C",o("sp3_6`",1,"σ",6)))
  46. chemical(a(5,"C",o("3d(a)",0,"no",0)))
  47. chemical(a(5,"C",o("3d(b)",0,"no",0)))
  48. chemical(a(5,"C",o("3d(c)",0,"no",0)))
  49. chemical(a(5,"C",o("3d(d)",0,"no",0)))
  50. chemical(a(5,"C",o("3d(e)",0,"no",0)))
  51. atomlocation(6,l(1807,0,0,0.7,0,2.094395344,0,-25369),1)
  52. chemical(a(6,"C",o("sp3_6~",1,"σ",18)))
  53. chemical(a(6,"C",o("sp3_6'",1,"σ",5)))
  54. chemical(a(6,"C",o("sp3_6^",1,"σ",11)))
  55. chemical(a(6,"C",o("sp3_6`",1,"σ",1)))
  56. chemical(a(6,"C",o("3d(a)",0,"no",0)))
  57. chemical(a(6,"C",o("3d(b)",0,"no",0)))
  58. chemical(a(6,"C",o("3d(c)",0,"no",0)))
  59. chemical(a(6,"C",o("3d(d)",0,"no",0)))
  60. chemical(a(6,"C",o("3d(e)",0,"no",0)))
  61. atomlocation(7,l(2314,-883,3978,0.37,0.8566778817,2.094395043,6.094735714,-1),1)
  62. chemical(a(7,"H",o("1s",1,"σ",4)))
  63. chemical(a(7,"H",o("2p(x)",0,"no",0)))
  64. chemical(a(7,"H",o("2p(y)",0,"no",0)))
  65. chemical(a(7,"H",o("2p(z)",0,"no",0)))
  66. chemical(a(7,"H",o("3d(a)",0,"no",0)))
  67. chemical(a(7,"H",o("3d(b)",0,"no",0)))
  68. chemical(a(7,"H",o("3d(c)",0,"no",0)))
  69. chemical(a(7,"H",o("3d(d)",0,"no",0)))
  70. chemical(a(7,"H",o("3d(e)",0,"no",0)))
  71. atomlocation(8,l(-337,-857,3991,0.37,0.8566736646,1.047212181,0.1884454879,-1),1)
  72. chemical(a(8,"H",o("1s",1,"σ",2)))
  73. chemical(a(8,"H",o("2p(x)",0,"no",0)))
  74. chemical(a(8,"H",o("2p(y)",0,"no",0)))
  75. chemical(a(8,"H",o("2p(z)",0,"no",0)))
  76. chemical(a(8,"H",o("3d(a)",0,"no",0)))
  77. chemical(a(8,"H",o("3d(b)",0,"no",0)))
  78. chemical(a(8,"H",o("3d(c)",0,"no",0)))
  79. chemical(a(8,"H",o("3d(d)",0,"no",0)))
  80. chemical(a(8,"H",o("3d(e)",0,"no",0)))
  81. atomlocation(9,l(-1611,975,1573,0.37,4.712388978,0,5.498185278,-1),1)
  82. chemical(a(9,"H",o("1s",1,"σ",3)))
  83. chemical(a(9,"H",o("2p(x)",0,"no",0)))
  84. chemical(a(9,"H",o("2p(y)",0,"no",0)))
  85. chemical(a(9,"H",o("2p(z)",0,"no",0)))
  86. chemical(a(9,"H",o("3d(a)",0,"no",0)))
  87. chemical(a(9,"H",o("3d(b)",0,"no",0)))
  88. chemical(a(9,"H",o("3d(c)",0,"no",0)))
  89. chemical(a(9,"H",o("3d(d)",0,"no",0)))
  90. chemical(a(9,"H",o("3d(e)",0,"no",0)))
  91. atomlocation(10,l(-350,975,3991,0.37,5.426511643,1.047212181,6.094739772,-1),1)
  92. chemical(a(10,"H",o("1s",1,"σ",2)))
  93. chemical(a(10,"H",o("2p(x)",0,"no",0)))
  94. chemical(a(10,"H",o("2p(y)",0,"no",0)))
  95. chemical(a(10,"H",o("2p(z)",0,"no",0)))
  96. chemical(a(10,"H",o("3d(a)",0,"no",0)))
  97. chemical(a(10,"H",o("3d(b)",0,"no",0)))
  98. chemical(a(10,"H",o("3d(c)",0,"no",0)))
  99. chemical(a(10,"H",o("3d(d)",0,"no",0)))
  100. chemical(a(10,"H",o("3d(e)",0,"no",0)))
  101. atomlocation(11,l(2288,-909,-779,0.37,5.426507437,4.188790442,6.094735437,-1),1)
  102. chemical(a(11,"H",o("1s",1,"σ",6)))
  103. chemical(a(11,"H",o("2p(x)",0,"no",0)))
  104. chemical(a(11,"H",o("2p(y)",0,"no",0)))
  105. chemical(a(11,"H",o("2p(z)",0,"no",0)))
  106. chemical(a(11,"H",o("3d(a)",0,"no",0)))
  107. chemical(a(11,"H",o("3d(b)",0,"no",0)))
  108. chemical(a(11,"H",o("3d(c)",0,"no",0)))
  109. chemical(a(11,"H",o("3d(d)",0,"no",0)))
  110. chemical(a(11,"H",o("3d(e)",0,"no",0)))
  111. atomlocation(12,l(2314,975,3978,0.37,5.426507426,2.094395043,0.1884496177,-1),1)
  112. chemical(a(12,"H",o("1s",1,"σ",4)))
  113. chemical(a(12,"H",o("2p(x)",0,"no",0)))
  114. chemical(a(12,"H",o("2p(y)",0,"no",0)))
  115. chemical(a(12,"H",o("2p(z)",0,"no",0)))
  116. chemical(a(12,"H",o("3d(a)",0,"no",0)))
  117. chemical(a(12,"H",o("3d(b)",0,"no",0)))
  118. chemical(a(12,"H",o("3d(c)",0,"no",0)))
  119. chemical(a(12,"H",o("3d(d)",0,"no",0)))
  120. chemical(a(12,"H",o("3d(e)",0,"no",0)))
  121. atomlocation(13,l(-324,-818,-688,0.37,5.426514132,5.235982262,0.1884459224,-1),1)
  122. chemical(a(13,"H",o("1s",1,"σ",1)))
  123. chemical(a(13,"H",o("2p(x)",0,"no",0)))
  124. chemical(a(13,"H",o("2p(y)",0,"no",0)))
  125. chemical(a(13,"H",o("2p(z)",0,"no",0)))
  126. chemical(a(13,"H",o("3d(a)",0,"no",0)))
  127. chemical(a(13,"H",o("3d(b)",0,"no",0)))
  128. chemical(a(13,"H",o("3d(c)",0,"no",0)))
  129. chemical(a(13,"H",o("3d(d)",0,"no",0)))
  130. chemical(a(13,"H",o("3d(e)",0,"no",0)))
  131. atomlocation(14,l(-311,975,-675,0.37,0.8566927759,5.236021791,6.094723253,-1),1)
  132. chemical(a(14,"H",o("1s",1,"σ",1)))
  133. chemical(a(14,"H",o("2p(x)",0,"no",0)))
  134. chemical(a(14,"H",o("2p(y)",0,"no",0)))
  135. chemical(a(14,"H",o("2p(z)",0,"no",0)))
  136. chemical(a(14,"H",o("3d(a)",0,"no",0)))
  137. chemical(a(14,"H",o("3d(b)",0,"no",0)))
  138. chemical(a(14,"H",o("3d(c)",0,"no",0)))
  139. chemical(a(14,"H",o("3d(d)",0,"no",0)))
  140. chemical(a(14,"H",o("3d(e)",0,"no",0)))
  141. atomlocation(15,l(-1611,-831,1573,0.37,1.57079633,0,0.7850000235,-1),1)
  142. chemical(a(15,"H",o("1s",1,"σ",3)))
  143. chemical(a(15,"H",o("2p(x)",0,"no",0)))
  144. chemical(a(15,"H",o("2p(y)",0,"no",0)))
  145. chemical(a(15,"H",o("2p(z)",0,"no",0)))
  146. chemical(a(15,"H",o("3d(a)",0,"no",0)))
  147. chemical(a(15,"H",o("3d(b)",0,"no",0)))
  148. chemical(a(15,"H",o("3d(c)",0,"no",0)))
  149. chemical(a(15,"H",o("3d(d)",0,"no",0)))
  150. chemical(a(15,"H",o("3d(e)",0,"no",0)))
  151. atomlocation(16,l(3705,975,1534,0.37,4.712388978,3.14159256,0.7850000294,-1),1)
  152. chemical(a(16,"H",o("1s",1,"σ",5)))
  153. chemical(a(16,"H",o("2p(x)",0,"no",0)))
  154. chemical(a(16,"H",o("2p(y)",0,"no",0)))
  155. chemical(a(16,"H",o("2p(z)",0,"no",0)))
  156. chemical(a(16,"H",o("3d(a)",0,"no",0)))
  157. chemical(a(16,"H",o("3d(b)",0,"no",0)))
  158. chemical(a(16,"H",o("3d(c)",0,"no",0)))
  159. chemical(a(16,"H",o("3d(d)",0,"no",0)))
  160. chemical(a(16,"H",o("3d(e)",0,"no",0)))
  161. atomlocation(17,l(3705,-948,1534,0.37,1.57079633,3.14159256,5.498185284,-1),1)
  162. chemical(a(17,"H",o("1s",1,"σ",5)))
  163. chemical(a(17,"H",o("2p(x)",0,"no",0)))
  164. chemical(a(17,"H",o("2p(y)",0,"no",0)))
  165. chemical(a(17,"H",o("2p(z)",0,"no",0)))
  166. chemical(a(17,"H",o("3d(a)",0,"no",0)))
  167. chemical(a(17,"H",o("3d(b)",0,"no",0)))
  168. chemical(a(17,"H",o("3d(c)",0,"no",0)))
  169. chemical(a(17,"H",o("3d(d)",0,"no",0)))
  170. chemical(a(17,"H",o("3d(e)",0,"no",0)))
  171. atomlocation(18,l(2288,975,-805,0.37,0.8566776832,4.188790442,0.1884499226,-1),1)
  172. chemical(a(18,"H",o("1s",1,"σ",6)))
  173. chemical(a(18,"H",o("2p(x)",0,"no",0)))
  174. chemical(a(18,"H",o("2p(y)",0,"no",0)))
  175. chemical(a(18,"H",o("2p(z)",0,"no",0)))
  176. chemical(a(18,"H",o("3d(a)",0,"no",0)))
  177. chemical(a(18,"H",o("3d(b)",0,"no",0)))
  178. chemical(a(18,"H",o("3d(c)",0,"no",0)))
  179. chemical(a(18,"H",o("3d(d)",0,"no",0)))
  180. chemical(a(18,"H",o("3d(e)",0,"no",0)))
  181.