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CHEMICAL molecule Data  |  1987-12-14  |  6.2 KB  |  150 lines
  1. chemical_name("Isobutan C4H10")
  2. chemical(a(14,"H",o("1s",1,"σ",4)))
  3. chemical(a(4,"C",o("sp3~",1,"σ",14)))
  4. chemical(a(13,"H",o("1s",1,"σ",4)))
  5. chemical(a(4,"C",o("sp3^",1,"σ",13)))
  6. chemical(a(12,"H",o("1s",1,"σ",4)))
  7. chemical(a(4,"C",o("sp3`",1,"σ",12)))
  8. chemical(a(11,"H",o("1s",1,"σ",3)))
  9. chemical(a(3,"C",o("sp3~",1,"σ",11)))
  10. chemical(a(10,"H",o("1s",1,"σ",3)))
  11. chemical(a(3,"C",o("sp3^",1,"σ",10)))
  12. chemical(a(9,"H",o("1s",1,"σ",3)))
  13. chemical(a(3,"C",o("sp3`",1,"σ",9)))
  14. chemical(a(8,"H",o("1s",1,"σ",2)))
  15. chemical(a(2,"C",o("sp3~",1,"σ",8)))
  16. chemical(a(7,"H",o("1s",1,"σ",2)))
  17. chemical(a(2,"C",o("sp3^",1,"σ",7)))
  18. chemical(a(6,"H",o("1s",1,"σ",2)))
  19. chemical(a(2,"C",o("sp3`",1,"σ",6)))
  20. chemical(a(5,"H",o("1s",1,"σ",1)))
  21. chemical(a(1,"C",o("sp3~",1,"σ",5)))
  22. chemical(a(4,"C",o("sp3'",1,"σ",1)))
  23. chemical(a(1,"C",o("sp3^",1,"σ",4)))
  24. chemical(a(3,"C",o("sp3'",1,"σ",1)))
  25. chemical(a(1,"C",o("sp3`",1,"σ",3)))
  26. chemical(a(2,"C",o("sp3'",1,"σ",1)))
  27. chemical(a(1,"C",o("sp3'",1,"σ",2)))
  28. chemical(a(1,"C",o("4d(a)",0,"no",0)))
  29. chemical(a(1,"C",o("4d(b)",0,"no",0)))
  30. chemical(a(1,"C",o("4d(c)",0,"no",0)))
  31. chemical(a(1,"C",o("4d(d)",0,"no",0)))
  32. chemical(a(1,"C",o("4d(e)",0,"no",0)))
  33. chemical(a(2,"C",o("4d(a)",0,"no",0)))
  34. chemical(a(2,"C",o("4d(b)",0,"no",0)))
  35. chemical(a(2,"C",o("4d(c)",0,"no",0)))
  36. chemical(a(2,"C",o("4d(d)",0,"no",0)))
  37. chemical(a(2,"C",o("4d(e)",0,"no",0)))
  38. chemical(a(3,"C",o("4d(a)",0,"no",0)))
  39. chemical(a(3,"C",o("4d(b)",0,"no",0)))
  40. chemical(a(3,"C",o("4d(c)",0,"no",0)))
  41. chemical(a(3,"C",o("4d(d)",0,"no",0)))
  42. chemical(a(3,"C",o("4d(e)",0,"no",0)))
  43. chemical(a(4,"C",o("4d(a)",0,"no",0)))
  44. chemical(a(4,"C",o("4d(b)",0,"no",0)))
  45. chemical(a(4,"C",o("4d(c)",0,"no",0)))
  46. chemical(a(4,"C",o("4d(d)",0,"no",0)))
  47. chemical(a(4,"C",o("4d(e)",0,"no",0)))
  48. chemical(a(5,"H",o("2p(x)",0,"no",0)))
  49. chemical(a(5,"H",o("2p(y)",0,"no",0)))
  50. chemical(a(5,"H",o("2p(z)",0,"no",0)))
  51. chemical(a(5,"H",o("3d(a)",0,"no",0)))
  52. chemical(a(5,"H",o("3d(b)",0,"no",0)))
  53. chemical(a(5,"H",o("3d(c)",0,"no",0)))
  54. chemical(a(5,"H",o("3d(d)",0,"no",0)))
  55. chemical(a(5,"H",o("3d(e)",0,"no",0)))
  56. chemical(a(6,"H",o("2p(x)",0,"no",0)))
  57. chemical(a(6,"H",o("2p(y)",0,"no",0)))
  58. chemical(a(6,"H",o("2p(z)",0,"no",0)))
  59. chemical(a(6,"H",o("3d(a)",0,"no",0)))
  60. chemical(a(6,"H",o("3d(b)",0,"no",0)))
  61. chemical(a(6,"H",o("3d(c)",0,"no",0)))
  62. chemical(a(6,"H",o("3d(d)",0,"no",0)))
  63. chemical(a(6,"H",o("3d(e)",0,"no",0)))
  64. chemical(a(7,"H",o("2p(x)",0,"no",0)))
  65. chemical(a(7,"H",o("2p(y)",0,"no",0)))
  66. chemical(a(7,"H",o("2p(z)",0,"no",0)))
  67. chemical(a(7,"H",o("3d(a)",0,"no",0)))
  68. chemical(a(7,"H",o("3d(b)",0,"no",0)))
  69. chemical(a(7,"H",o("3d(c)",0,"no",0)))
  70. chemical(a(7,"H",o("3d(d)",0,"no",0)))
  71. chemical(a(7,"H",o("3d(e)",0,"no",0)))
  72. chemical(a(8,"H",o("2p(x)",0,"no",0)))
  73. chemical(a(8,"H",o("2p(y)",0,"no",0)))
  74. chemical(a(8,"H",o("2p(z)",0,"no",0)))
  75. chemical(a(8,"H",o("3d(a)",0,"no",0)))
  76. chemical(a(8,"H",o("3d(b)",0,"no",0)))
  77. chemical(a(8,"H",o("3d(c)",0,"no",0)))
  78. chemical(a(8,"H",o("3d(d)",0,"no",0)))
  79. chemical(a(8,"H",o("3d(e)",0,"no",0)))
  80. chemical(a(9,"H",o("2p(x)",0,"no",0)))
  81. chemical(a(9,"H",o("2p(y)",0,"no",0)))
  82. chemical(a(9,"H",o("2p(z)",0,"no",0)))
  83. chemical(a(9,"H",o("3d(a)",0,"no",0)))
  84. chemical(a(9,"H",o("3d(b)",0,"no",0)))
  85. chemical(a(9,"H",o("3d(c)",0,"no",0)))
  86. chemical(a(9,"H",o("3d(d)",0,"no",0)))
  87. chemical(a(9,"H",o("3d(e)",0,"no",0)))
  88. chemical(a(10,"H",o("2p(x)",0,"no",0)))
  89. chemical(a(10,"H",o("2p(y)",0,"no",0)))
  90. chemical(a(10,"H",o("2p(z)",0,"no",0)))
  91. chemical(a(10,"H",o("3d(a)",0,"no",0)))
  92. chemical(a(10,"H",o("3d(b)",0,"no",0)))
  93. chemical(a(10,"H",o("3d(c)",0,"no",0)))
  94. chemical(a(10,"H",o("3d(d)",0,"no",0)))
  95. chemical(a(10,"H",o("3d(e)",0,"no",0)))
  96. chemical(a(11,"H",o("2p(x)",0,"no",0)))
  97. chemical(a(11,"H",o("2p(y)",0,"no",0)))
  98. chemical(a(11,"H",o("2p(z)",0,"no",0)))
  99. chemical(a(11,"H",o("3d(a)",0,"no",0)))
  100. chemical(a(11,"H",o("3d(b)",0,"no",0)))
  101. chemical(a(11,"H",o("3d(c)",0,"no",0)))
  102. chemical(a(11,"H",o("3d(d)",0,"no",0)))
  103. chemical(a(11,"H",o("3d(e)",0,"no",0)))
  104. chemical(a(12,"H",o("2p(x)",0,"no",0)))
  105. chemical(a(12,"H",o("2p(y)",0,"no",0)))
  106. chemical(a(12,"H",o("2p(z)",0,"no",0)))
  107. chemical(a(12,"H",o("3d(a)",0,"no",0)))
  108. chemical(a(12,"H",o("3d(b)",0,"no",0)))
  109. chemical(a(12,"H",o("3d(c)",0,"no",0)))
  110. chemical(a(12,"H",o("3d(d)",0,"no",0)))
  111. chemical(a(12,"H",o("3d(e)",0,"no",0)))
  112. chemical(a(13,"H",o("2p(x)",0,"no",0)))
  113. chemical(a(13,"H",o("2p(y)",0,"no",0)))
  114. chemical(a(13,"H",o("2p(z)",0,"no",0)))
  115. chemical(a(13,"H",o("3d(a)",0,"no",0)))
  116. chemical(a(13,"H",o("3d(b)",0,"no",0)))
  117. chemical(a(13,"H",o("3d(c)",0,"no",0)))
  118. chemical(a(13,"H",o("3d(d)",0,"no",0)))
  119. chemical(a(13,"H",o("3d(e)",0,"no",0)))
  120. chemical(a(14,"H",o("2p(x)",0,"no",0)))
  121. chemical(a(14,"H",o("2p(y)",0,"no",0)))
  122. chemical(a(14,"H",o("2p(z)",0,"no",0)))
  123. chemical(a(14,"H",o("3d(a)",0,"no",0)))
  124. chemical(a(14,"H",o("3d(b)",0,"no",0)))
  125. chemical(a(14,"H",o("3d(c)",0,"no",0)))
  126. chemical(a(14,"H",o("3d(d)",0,"no",0)))
  127. chemical(a(14,"H",o("3d(e)",0,"no",0)))
  128. atomlocation(1,l(-3,-170,-474,0.691,0,0,0,4),1)
  129. atomlocation(2,l(-3,1627,-474,0.691,0,31.41592654,0,4),1)
  130. atomlocation(3,l(1467,-769,368,0.691,2.1894730861,32.46672287,0.29997270517,4),1)
  131. atomlocation(4,l(-1463,-769,385,0.691,2.1800653997,30.376722874,5.9920571244,4),1)
  132. atomlocation(5,l(-6,-632,-1780,0.375,5.9431826338,-4.7099999964,0.00041007756636,1),1)
  133. atomlocation(6,l(-1137,2089,-1123,0.375,0.61868072481,-3.6615899964,6.2167349784,1),1)
  134. atomlocation(7,l(1123,2089,-1136,0.375,0.60926873103,-5.7515900028,0.064788198995,1),1)
  135. atomlocation(8,l(0,2089,832,0.375,5.9431826318,-1.5684046928,0.00041052224928,1),1)
  136. atomlocation(9,l(1476,-493,1726,0.375,6.0828368375,-1.5641709735,0.00066519981607,1),1)
  137. atomlocation(10,l(2552,-149,-231,0.375,0.80208284497,-5.7784367937,0.14097133319,1),1)
  138. atomlocation(11,l(1546,-2139,176,0.375,4.8517035568,-5.1030915762,5.9467318142,1),1)
  139. atomlocation(12,l(-2556,-162,-212,0.375,0.79400293125,-3.641311171,6.1474789427,1),1)
  140. atomlocation(13,l(-1462,-478,1740,0.375,6.0719268841,-1.5701080999,0.000072967075677,1),1)
  141. atomlocation(14,l(-1541,-2140,201,0.375,4.8458983757,-4.3140632125,0.34507113298,1),1)
  142. commandactive("Files")
  143. viewshown("Fnt")
  144. grid(8)
  145. atom_count(15)
  146. valencelist(4,1,4)
  147. valencelist(3,1,4)
  148. valencelist(2,1,4)
  149. valencelist(1,1,4)
  150.