API tools faq
paste
Advertisement
SCOTTxRT

parprofe

SCOTTxRT
Aug 30th, 2019
483
0
Never
Add comment
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
text 6.14 KB | None | 0 0
raw download clone embed print report
  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
Advertisement
Add Comment
Please, Sign In to add comment
Advertisement
Public Pastes
Advertisement
We use cookies for various purposes including analytics. By continuing to use Pastebin, you agree to our use of cookies as described in the Cookies Policy.  OK, I Understand
Not a member of Pastebin yet?
Sign Up, it unlocks many cool features!