home *** CD-ROM | disk | FTP | other *** search
/ Hall of Fame / HallofFameCDROM.cdr / misc1 / chemic.lzh / VITAM_B2.DAT < prev    next >
Encoding:
CHEMICAL molecule Data  |  1987-03-14  |  7.9 KB  |  186 lines
  1. chemical_name("Vitamin B2   Riboflavin")
  2. chemical(a(14,"N",o("sp2`",1,"σ",10)))
  3. chemical(a(10,"C",o("sp2^",1,"σ",14)))
  4. chemical(a(8,"N",o("sp2`",1,"σ",3)))
  5. chemical(a(3,"C",o("sp2^",1,"σ",8)))
  6. chemical(a(25,"O",o("3p(z)",1,"π",13)))
  7. chemical(a(13,"C",o("3p(z)",1,"π",25)))
  8. chemical(a(24,"O",o("3p(z)",1,"π",11)))
  9. chemical(a(11,"C",o("3p(z)",1,"π",24)))
  10. chemical(a(3,"C",o("3p(z)",1,"π",2)))
  11. chemical(a(2,"C",o("3p(z)",1,"π",3)))
  12. chemical(a(6,"C",o("3p(z)",1,"π",1)))
  13. chemical(a(1,"C",o("3p(z)",1,"π",6)))
  14. chemical(a(5,"C",o("3p(z)",1,"π",4)))
  15. chemical(a(4,"C",o("3p(z)",1,"π",5)))
  16. chemical(a(47,"H",o("1s",1,"σ",23)))
  17. chemical(a(23,"O",o("sp`",1,"σ",47)))
  18. chemical(a(46,"H",o("1s",1,"σ",22)))
  19. chemical(a(22,"O",o("sp`",1,"σ",46)))
  20. chemical(a(45,"H",o("1s",1,"σ",21)))
  21. chemical(a(21,"O",o("sp`",1,"σ",45)))
  22. chemical(a(44,"H",o("1s",1,"σ",20)))
  23. chemical(a(20,"O",o("sp`",1,"σ",44)))
  24. chemical(a(43,"H",o("1s",1,"σ",19)))
  25. chemical(a(19,"C",o("3p(z)",1,"σ",43)))
  26. chemical(a(42,"H",o("1s",1,"σ",19)))
  27. chemical(a(19,"C",o("3p(y)",1,"σ",42)))
  28. chemical(a(41,"H",o("1s",1,"σ",18)))
  29. chemical(a(18,"C",o("3p(y)",1,"σ",41)))
  30. chemical(a(40,"H",o("1s",1,"σ",17)))
  31. chemical(a(17,"C",o("3p(y)",1,"σ",40)))
  32. chemical(a(39,"H",o("1s",1,"σ",16)))
  33. chemical(a(16,"C",o("3p(y)",1,"σ",39)))
  34. chemical(a(38,"H",o("1s",1,"σ",15)))
  35. chemical(a(15,"C",o("3p(z)",1,"σ",38)))
  36. chemical(a(37,"H",o("1s",1,"σ",15)))
  37. chemical(a(15,"C",o("sp'",1,"σ",37)))
  38. chemical(a(36,"H",o("1s",1,"σ",12)))
  39. chemical(a(12,"N",o("sp2^",1,"σ",36)))
  40. chemical(a(35,"H",o("1s",1,"σ",4)))
  41. chemical(a(4,"C",o("sp2^",1,"σ",35)))
  42. chemical(a(34,"H",o("1s",1,"σ",1)))
  43. chemical(a(1,"C",o("sp2`",1,"σ",34)))
  44. chemical(a(33,"H",o("1s",1,"σ",27)))
  45. chemical(a(27,"C",o("sp3~",1,"σ",33)))
  46. chemical(a(32,"H",o("1s",1,"σ",27)))
  47. chemical(a(27,"C",o("sp3^",1,"σ",32)))
  48. chemical(a(31,"H",o("1s",1,"σ",27)))
  49. chemical(a(27,"C",o("sp3`",1,"σ",31)))
  50. chemical(a(30,"H",o("1s",1,"σ",26)))
  51. chemical(a(26,"C",o("sp3~",1,"σ",30)))
  52. chemical(a(29,"H",o("1s",1,"σ",26)))
  53. chemical(a(26,"C",o("sp3^",1,"σ",29)))
  54. chemical(a(28,"H",o("1s",1,"σ",26)))
  55. chemical(a(26,"C",o("sp3`",1,"σ",28)))
  56. chemical(a(27,"C",o("sp3'",1,"σ",6)))
  57. chemical(a(6,"C",o("sp2^",1,"σ",27)))
  58. chemical(a(26,"C",o("sp3'",1,"σ",5)))
  59. chemical(a(5,"C",o("sp2^",1,"σ",26)))
  60. chemical(a(25,"O",o("3p(y)",1,"σ",13)))
  61. chemical(a(13,"C",o("sp2^",1,"σ",25)))
  62. chemical(a(24,"O",o("3p(y)",1,"σ",11)))
  63. chemical(a(11,"C",o("sp2^",1,"σ",24)))
  64. chemical(a(23,"O",o("sp'",1,"σ",19)))
  65. chemical(a(19,"C",o("sp`",1,"σ",23)))
  66. chemical(a(22,"O",o("sp'",1,"σ",18)))
  67. chemical(a(18,"C",o("3p(z)",1,"σ",22)))
  68. chemical(a(21,"O",o("sp'",1,"σ",17)))
  69. chemical(a(17,"C",o("3p(z)",1,"σ",21)))
  70. chemical(a(20,"O",o("sp'",1,"σ",16)))
  71. chemical(a(16,"C",o("3p(z)",1,"σ",20)))
  72. chemical(a(19,"C",o("sp'",1,"σ",18)))
  73. chemical(a(18,"C",o("sp`",1,"σ",19)))
  74. chemical(a(18,"C",o("sp'",1,"σ",17)))
  75. chemical(a(17,"C",o("sp`",1,"σ",18)))
  76. chemical(a(17,"C",o("sp'",1,"σ",16)))
  77. chemical(a(16,"C",o("sp`",1,"σ",17)))
  78. chemical(a(16,"C",o("sp'",1,"σ",15)))
  79. chemical(a(15,"C",o("sp`",1,"σ",16)))
  80. chemical(a(15,"C",o("3p(y)",1,"σ",14)))
  81. chemical(a(14,"N",o("sp2^",1,"σ",15)))
  82. chemical(a(14,"N",o("sp2'",1,"σ",13)))
  83. chemical(a(13,"C",o("sp2`",1,"σ",14)))
  84. chemical(a(13,"C",o("sp2'",1,"σ",12)))
  85. chemical(a(12,"N",o("sp2`",1,"σ",13)))
  86. chemical(a(12,"N",o("sp2'",1,"σ",11)))
  87. chemical(a(11,"C",o("sp2`",1,"σ",12)))
  88. chemical(a(11,"C",o("sp2'",1,"σ",9)))
  89. chemical(a(9,"C",o("sp2^",1,"σ",11)))
  90. chemical(a(8,"N",o("sp2'",1,"σ",10)))
  91. chemical(a(10,"C",o("sp2`",1,"σ",8)))
  92. chemical(a(10,"C",o("sp2'",1,"σ",9)))
  93. chemical(a(9,"C",o("sp2`",1,"σ",10)))
  94. chemical(a(9,"C",o("sp2'",1,"σ",7)))
  95. chemical(a(7,"N",o("sp2`",1,"σ",9)))
  96. chemical(a(7,"N",o("sp2'",1,"σ",2)))
  97. chemical(a(2,"C",o("sp2^",1,"σ",7)))
  98. chemical(a(1,"C",o("sp2^",1,"σ",6)))
  99. chemical(a(6,"C",o("sp2`",1,"σ",1)))
  100. chemical(a(6,"C",o("sp2'",1,"σ",5)))
  101. chemical(a(5,"C",o("sp2`",1,"σ",6)))
  102. chemical(a(5,"C",o("sp2'",1,"σ",4)))
  103. chemical(a(4,"C",o("sp2`",1,"σ",5)))
  104. chemical(a(4,"C",o("sp2'",1,"σ",3)))
  105. chemical(a(3,"C",o("sp2`",1,"σ",4)))
  106. chemical(a(3,"C",o("sp2'",1,"σ",2)))
  107. chemical(a(2,"C",o("sp2`",1,"σ",3)))
  108. chemical(a(2,"C",o("sp2'",1,"σ",1)))
  109. chemical(a(1,"C",o("sp2'",1,"σ",2)))
  110. atomlocation(40,l(21349,8614,10152,0.375,1.57079633,0,4.712387211,1),1)
  111. atomlocation(39,l(19793,8614,9254,0.375,1.57079633,0,4.712387211,1),1)
  112. atomlocation(38,l(18237,8614,8356,0.375,1.57079633,0,4.712387211,1),1)
  113. atomlocation(41,l(22905,8614,11050,0.375,1.57079633,0,4.712387211,1),1)
  114. atomlocation(42,l(24461,8614,11948,0.375,1.57079633,0,4.712387211,1),1)
  115. atomlocation(33,l(6843,8694,8447,0.375,1.5684029114,-3.1348316991,1.2240344957,1),1)
  116. atomlocation(29,l(9846,9338,4369,0.375,5.6809103087,-5.3701726693,6.1887187502,1),1)
  117. atomlocation(28,l(7889,9351,5499,0.375,1.3194829103,-3.0050443223,0.35908886408,1),1)
  118. atomlocation(47,l(27339,10000,13609,0.375,0,-0.52357733467,0,1),1)
  119. atomlocation(46,l(24566,10000,8172,0.375,0,-5.2359689846,0,1),1)
  120. atomlocation(44,l(21454,10000,6376,0.375,0,-5.235974299,0,1),1)
  121. atomlocation(43,l(25154,10000,10748,0.375,0,-5.2359689819,0,1),1)
  122. atomlocation(37,l(17037,10000,7663,0.375,0,-3.6651832708,0,1),1)
  123. atomlocation(36,l(18031,10000,14400,0.375,0,-1.0471949028,0,1),1)
  124. atomlocation(35,l(12490,10000,5688,0.375,0,-5.2359795977,0,1),1)
  125. atomlocation(34,l(9307,10000,11200,0.375,0,-2.0943949964,0,1),1)
  126. atomlocation(27,l(7305,10000,8444,0.691,1.57079633,29.84513022,0,4),1)
  127. atomlocation(26,l(9102,10000,5332,0.691,4.712387211,25.656342661,0,4),1)
  128. atomlocation(25,l(20104,10000,11556,0.745,1.57079633,32.98672287,0,6),1)
  129. atomlocation(22,l(23838,10000,9433,0.745,0,-5.235971639,0,6),1)
  130. atomlocation(20,l(20726,10000,7637,0.745,0,-5.2359769534,0,6),1)
  131. atomlocation(18,l(22905,10000,11050,0.691,0,-0.52358530621,0,4),1)
  132. atomlocation(16,l(19793,10000,9254,0.691,0,-0.52359062057,0,4),1)
  133. atomlocation(13,l(18237,10000,11556,0.691,0,-5.2359850028,0,4),1)
  134. atomlocation(11,l(15466,10000,13156,0.691,0,-1.0471949028,0,4),1)
  135. atomlocation(8,l(14542,10000,8444,0.73,0,-4.1887846921,0,5),1)
  136. atomlocation(9,l(14568,10000,11600,0.691,0,0,0,4),1)
  137. atomlocation(6,l(9102,10000,8444,0.691,0,-2.0943923392,0,4),1)
  138. atomlocation(4,l(11797,10000,6888,0.691,0,-4.1887846921,0,4),1)
  139. atomlocation(2,l(11797,10000,10000,0.691,0,0,0,4),1)
  140. atomlocation(1,l(10000,10000,10000,0.691,0,0,0,4),1)
  141. atomlocation(3,l(12695,10000,8444,0.691,0,-5.2359850028,0,4),1)
  142. atomlocation(5,l(10000,10000,6888,0.691,0,-3.14159265,0,4),1)
  143. atomlocation(7,l(12721,10000,11600,0.73,0,-1.0471949028,0,5),1)
  144. atomlocation(10,l(15466,10000,10044,0.691,0,-5.2359850028,0,4),1)
  145. atomlocation(12,l(17313,10000,13156,0.73,0,0,0,5),1)
  146. atomlocation(14,l(17313,10000,9956,0.73,0,-4.1887846921,0,5),1)
  147. atomlocation(15,l(18237,10000,8356,0.691,4.712387211,24.609150612,0,4),1)
  148. atomlocation(17,l(21349,10000,10152,0.691,0,-0.52358796339,0,4),1)
  149. atomlocation(19,l(24461,10000,11948,0.691,0,-0.52358264903,0,4),1)
  150. atomlocation(21,l(22282,10000,8535,0.745,0,-5.2359742962,0,6),1)
  151. atomlocation(23,l(26078,10000,12881,0.745,0,-0.52357999185,0,6),1)
  152. atomlocation(24,l(14533,10000,14773,0.745,1.57079633,30.892333068,0,6),1)
  153. atomlocation(45,l(23010,10000,7274,0.375,0,-5.2359716418,0,1),1)
  154. atomlocation(31,l(6843,10649,7310,0.375,0.51999734662,-4.3253349994,6.2148355181,1),1)
  155. atomlocation(32,l(6843,10662,9570,0.375,5.751588226,-1.9602084213,6.2119157508,1),1)
  156. atomlocation(30,l(8874,11306,4930,0.375,1.2724337231,-4.1955484591,5.9197611309,1),1)
  157. commandactive("Files")
  158. viewshown("Bot")
  159. grid(0)
  160. atom_count(48)
  161. valencelist(27,1,4)
  162. valencelist(26,1,4)
  163. valencelist(23,2,-6)
  164. valencelist(22,2,-6)
  165. valencelist(21,2,-6)
  166. valencelist(20,2,-6)
  167. valencelist(19,1,4)
  168. valencelist(18,1,4)
  169. valencelist(17,1,4)
  170. valencelist(16,1,4)
  171. valencelist(15,1,4)
  172. valencelist(14,1,5)
  173. valencelist(13,1,4)
  174. valencelist(12,1,5)
  175. valencelist(11,1,4)
  176. valencelist(10,1,4)
  177. valencelist(9,1,4)
  178. valencelist(8,1,5)
  179. valencelist(7,1,5)
  180. valencelist(6,1,4)
  181. valencelist(5,1,4)
  182. valencelist(4,1,4)
  183. valencelist(3,1,4)
  184. valencelist(2,1,4)
  185. valencelist(1,1,4)
  186.