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SCOTTxRT

parprofe

SCOTTxRT
Aug 30th, 2019
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  1. * ----
  2. * Built parameters for aldo_ch.mol2
  3. * by user vzoete Wed Aug 21 23:43:40 CEST 2019
  4. * ----
  5. *
  6.  
  7. BONDS
  8. C=C C=C 684.039 1.3330
  9. C=C C=O 328.526 1.4680
  10. C=C HCMM 372.066 1.0830
  11. C=C CR 326.655 1.4820
  12. C=O CR 301.539 1.4920
  13. C=O O=C 931.963 1.2220
  14. CR CR 306.432 1.5080
  15. CR HCMM 342.991 1.0930
  16. CR OR 363.214 1.4180
  17. OR HOR 560.905 0.9720
  18.  
  19. ANGLES
  20. C=C C=C C=O 39.221 111.2970
  21. C=C C=C HCMM 38.502 121.0040
  22. C=O C=C HCMM 35.047 117.2910
  23. C=C C=C CR 48.361 122.1410
  24. CR C=C CR 54.118 118.0430
  25. C=C C=O CR 79.594 116.8530
  26. C=C C=O O=C 67.360 122.6230
  27. CR C=O O=C 67.504 124.4100
  28. CR C=O CR 82.832 118.0160
  29. C=C CR CR 52.967 109.4450
  30. C=C CR HCMM 45.482 110.2920
  31. CR CR HCMM 45.770 110.5490
  32. HCMM CR HCMM 37.134 108.8360
  33. C=O CR CR 55.917 107.5170
  34. C=O CR HCMM 46.778 108.3850
  35. CR CR CR 61.243 109.6080
  36. CR CR OR 71.390 108.1330
  37. OR CR HCMM 56.205 108.5770
  38. OR CR OR 83.192 111.3680
  39. C=O CR OR 37.998 104.1120
  40. CR OR CR 86.143 106.9260
  41. CR OR HOR 57.069 106.5030
  42.  
  43. DIHEDRALS
  44. C=C C=C CR CR -0.247 1 0.00
  45. C=C C=C CR CR 0.137 2 180.00
  46. C=C C=C CR CR -0.315 3 0.00
  47. C=C C=C CR HCMM 0.251 1 0.00
  48. C=C C=C CR HCMM -0.205 2 180.00
  49. C=C C=C CR HCMM -0.268 3 0.00
  50. C=C C=O CR CR 0.250 2 180.00
  51. C=C C=O CR CR 0.175 3 0.00
  52. C=C C=O CR HCMM 0.058 3 0.00
  53. C=C C=C C=O CR -0.163 1 0.00
  54. C=C C=C C=O CR 0.776 2 180.00
  55. C=C C=C C=O CR -0.243 3 0.00
  56. C=C C=C C=O O=C 0.181 1 0.00
  57. C=C C=C C=O O=C 0.989 2 180.00
  58. C=C CR CR CR -0.147 1 0.00
  59. C=C CR CR CR 0.219 2 180.00
  60. C=C CR CR CR 0.292 3 0.00
  61. C=C CR CR HCMM 0.161 1 0.00
  62. C=C CR CR HCMM -0.205 2 180.00
  63. C=C CR CR HCMM 0.072 3 0.00
  64. C=O C=C C=C CR 0.900 2 180.00
  65. C=O CR CR CR 0.033 1 0.00
  66. C=O CR CR CR -0.078 2 180.00
  67. C=O CR CR CR 0.071 3 0.00
  68. C=O CR CR HCMM -0.128 1 0.00
  69. C=O CR CR HCMM 0.029 2 180.00
  70. C=O CR OR HOR -0.826 1 0.00
  71. C=O CR OR HOR -0.830 2 180.00
  72. C=O CR OR HOR 0.141 3 0.00
  73. CR C=C C=C HCMM 6.000 2 180.00
  74. CR C=C CR CR 0.209 1 0.00
  75. CR C=C CR CR 0.148 2 180.00
  76. CR C=C CR CR 0.141 3 0.00
  77. CR CR CR CR 0.051 1 0.00
  78. CR CR CR CR 0.341 2 180.00
  79. CR CR CR CR 0.166 3 0.00
  80. CR CR CR HCMM 0.320 1 0.00
  81. CR CR CR HCMM -0.315 2 180.00
  82. CR CR CR HCMM 0.132 3 0.00
  83. CR C=O C=C HCMM 1.250 2 180.00
  84. CR CR C=O O=C 0.412 1 0.00
  85. CR CR C=O O=C 0.070 2 180.00
  86. CR CR C=O O=C 0.163 3 0.00
  87. CR CR C=O CR 0.051 1 0.00
  88. CR CR C=O CR 0.088 2 180.00
  89. CR CR C=O CR 0.273 3 0.00
  90. CR CR OR CR -0.341 1 0.00
  91. CR CR OR CR 0.378 2 180.00
  92. CR CR OR CR 0.378 3 0.00
  93. CR CR CR OR -0.344 1 0.00
  94. CR CR CR OR 0.879 2 180.00
  95. CR CR CR OR 0.238 3 0.00
  96. CR C=O CR OR 0.275 3 0.00
  97. CR C=O CR HCMM -0.036 1 0.00
  98. CR C=O CR HCMM 0.043 2 180.00
  99. CR C=O CR HCMM 0.266 3 0.00
  100. CR OR CR OR 0.115 1 0.00
  101. CR OR CR OR -0.355 2 180.00
  102. CR OR CR OR 0.361 3 0.00
  103. CR OR CR HCMM 0.285 1 0.00
  104. CR OR CR HCMM 0.160 2 180.00
  105. CR OR CR HCMM 0.285 3 0.00
  106. CR C=C CR HCMM -0.092 2 180.00
  107. CR C=C CR HCMM 0.110 3 0.00
  108. CR CR OR HOR 0.135 2 180.00
  109. CR CR OR HOR 0.118 3 0.00
  110. O=C C=O C=C HCMM 1.250 2 180.00
  111. O=C C=O CR HCMM 0.330 1 0.00
  112. O=C C=O CR HCMM -0.704 2 180.00
  113. O=C C=O CR HCMM 0.154 3 0.00
  114. O=C C=O CR OR -0.198 1 0.00
  115. O=C C=O CR OR 0.365 2 180.00
  116. O=C C=O CR OR -0.070 3 0.00
  117. OR CR CR HCMM -0.327 1 0.00
  118. OR CR CR HCMM 0.536 2 180.00
  119. OR CR CR HCMM 0.140 3 0.00
  120. OR CR OR HOR 0.744 1 0.00
  121. OR CR OR HOR -1.700 2 180.00
  122. OR CR OR HOR -0.160 3 0.00
  123. HCMM CR CR HCMM 0.142 1 0.00
  124. HCMM CR CR HCMM -0.693 2 180.00
  125. HCMM CR CR HCMM 0.157 3 0.00
  126. HCMM CR OR HOR 0.298 1 0.00
  127. HCMM CR OR HOR -0.138 2 180.00
  128. HCMM CR OR HOR 0.173 3 0.00
  129.  
  130. IMPROPER
  131. C=C C=O C=C HCMM 0.864 0 0.00
  132. C=C CR C=C CR 2.159 0 0.00
  133. C=O CR C=C O=C 9.931 0 0.00
  134. CR CR C=C HCMM 0.000 0 0.00
  135. CR CR C=O HCMM 0.000 0 0.00
  136. CR CR CR HCMM 0.000 0 0.00
  137. CR CR CR CR 0.000 0 0.00
  138. CR CR CR C=O 0.000 0 0.00
  139. CR C=O CR HCMM 0.000 0 0.00
  140. CR CR C=C CR 0.000 0 0.00
  141. C=O CR CR O=C 10.507 0 0.00
  142. CR CR CR OR 0.000 0 0.00
  143. CR OR CR OR 0.000 0 0.00
  144. CR OR CR HCMM 0.000 0 0.00
  145. CR OR C=O HCMM 0.000 0 0.00
  146. CR HCMM CR HCMM 0.000 0 0.00
  147.  
  148. NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
  149. cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
  150. C=C 0.000000 -0.068000 2.090000
  151. C=O 0.000000 -0.110000 2.000000
  152. CR 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000
  153. O=C 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000
  154. OR 0.000000 -0.152100 1.770000
  155. HCMM 0.000000 -0.022000 1.320000
  156. HOR 0.000000 -0.046000 0.224500
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