API tools faq
paste
Advertisement
Guest User

cmp.itp

a guest
Feb 4th, 2024
50
0
Never
Add comment
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
text 21.51 KB | None | 0 0
raw download clone embed print report
  1. ; ----
  2. ; Built itp for plz.mol2
  3. ; by user vzoete xxxxx
  4. ; ----
  5. ;
  6.  
  7. [ atomtypes ]
  8. ; name at.num mass charge ptype sigma epsilon
  9. N5M 7 14.0067 0.0 A 0.329632 0.836800
  10. C5 6 12.0110 0.0 A 0.363487 0.209200
  11. CB 6 12.0110 0.0 A 0.355005 0.292880
  12. NPYD 7 14.0067 0.0 A 0.329632 0.836800
  13. PO4 15 30.9738 0.0 A 0.383086 2.447640
  14. O2CM 8 15.9994 0.0 A 0.302905 0.502080
  15. OR 8 15.9994 0.0 A 0.315378 0.636386
  16. CR 6 12.0110 0.0 A 0.387541 0.230120
  17. NC=C 7 14.0067 0.0 A 0.329632 0.836800
  18. HOCO 1 1.0079 0.0 A 0.040001 0.192464
  19. HCMM 1 1.0079 0.0 A 0.235197 0.092048
  20. HOR 1 1.0079 0.0 A 0.040001 0.192464
  21. HNCO 1 1.0079 0.0 A 0.040001 0.192464
  22.  
  23.  
  24. [ pairtypes ]
  25. ; i j func sigma1-4 epsilon1-4 ; THESE ARE 1-4 INTERACTIONS
  26. CR N5M 1 0.334087 0.187114
  27. CR C5 1 0.351014 0.093557
  28. CR CB 1 0.346773 0.110698
  29. CR NPYD 1 0.334087 0.187114
  30. CR PO4 1 0.360814 0.320014
  31. CR O2CM 1 0.320723 0.144938
  32. CR OR 1 0.326960 0.163176
  33. CR CR 1 0.338541 0.041840
  34. CR NC=C 1 0.334087 0.187114
  35. CR HOCO 1 0.189271 0.089737
  36. CR HCMM 1 0.286869 0.062059
  37. CR HOR 1 0.189271 0.089737
  38. CR HNCO 1 0.189271 0.089737
  39.  
  40. [ moleculetype ]
  41. ; Name nrexcl
  42. LIG 3
  43.  
  44. [ atoms ]
  45. ; nr type resnr resid atom cgnr charge mass
  46. 1 N5M 1 LIG N 1 -1.4930 14.0067
  47. 2 C5 1 LIG C5 2 0.4000 12.0110
  48. 3 N5M 1 LIG N1 3 -1.0500 14.0067
  49. 4 C5 1 LIG C6 4 0.2340 12.0110
  50. 5 CB 1 LIG C7 5 0.4510 12.0110
  51. 6 NPYD 1 LIG N3 6 -0.6200 14.0067
  52. 7 CB 1 LIG C8 7 0.4700 12.0110
  53. 8 NPYD 1 LIG N4 8 -0.5790 14.0067
  54. 9 C5 1 LIG C9 9 0.5440 12.0110
  55. 10 PO4 1 LIG P 10 1.5136 30.9738
  56. 11 O2CM 1 LIG O 11 -0.7000 15.9994
  57. 12 OR 1 LIG O1 12 -0.7712 15.9994
  58. 13 OR 1 LIG O2 13 -0.5512 15.9994
  59. 14 CR 1 LIG C 14 0.2800 12.0110
  60. 15 CR 1 LIG C1 15 0.2800 12.0110
  61. 16 OR 1 LIG O3 16 -0.5600 15.9994
  62. 17 CR 1 LIG C2 17 0.2800 12.0110
  63. 18 OR 1 LIG O4 18 -0.5512 15.9994
  64. 19 CR 1 LIG C3 19 0.2800 12.0110
  65. 20 OR 1 LIG O5 20 -0.6800 15.9994
  66. 21 CR 1 LIG C4 21 0.7230 12.0110
  67. 22 NC=C 1 LIG N2 22 -0.9000 14.0067
  68. 23 HOCO 1 LIG H 23 0.5000 1.0079
  69. 24 HCMM 1 LIG H1 24 0.0000 1.0079
  70. 25 HCMM 1 LIG H2 25 0.0000 1.0079
  71. 26 HCMM 1 LIG H3 26 0.0000 1.0079
  72. 27 HCMM 1 LIG H4 27 0.0000 1.0079
  73. 28 HCMM 1 LIG H5 28 0.0000 1.0079
  74. 29 HOR 1 LIG H6 29 0.4000 1.0079
  75. 30 HCMM 1 LIG H7 30 0.0000 1.0079
  76. 31 HCMM 1 LIG H8 31 0.1500 1.0079
  77. 32 HNCO 1 LIG H9 32 0.4000 1.0079
  78. 33 HNCO 1 LIG H10 33 0.4000 1.0079
  79. 34 HCMM 1 LIG H11 34 0.1500 1.0079
  80.  
  81. [ bonds ]
  82. ; ai aj fu b0 kb, b0 kb
  83. 10 11 1 0.15100 499596.4 0.15100 499596.4
  84. 10 13 1 0.16300 315740.5 0.16300 315740.5
  85. 10 18 1 0.16300 315740.5 0.16300 315740.5
  86. 10 12 1 0.16300 315740.5 0.16300 315740.5
  87. 12 23 1 0.09810 445818.6 0.09810 445818.6
  88. 13 14 1 0.14180 303937.5 0.14180 303937.5
  89. 14 15 1 0.15080 256422.3 0.15080 256422.3
  90. 14 24 1 0.10930 287014.9 0.10930 287014.9
  91. 14 25 1 0.10930 287014.9 0.10930 287014.9
  92. 15 16 1 0.14180 303937.5 0.14180 303937.5
  93. 15 17 1 0.15080 256422.3 0.15080 256422.3
  94. 15 26 1 0.10930 287014.9 0.10930 287014.9
  95. 16 21 1 0.14180 303937.5 0.14180 303937.5
  96. 17 19 1 0.15080 256422.3 0.15080 256422.3
  97. 17 18 1 0.14180 303937.5 0.14180 303937.5
  98. 17 27 1 0.10930 287014.9 0.10930 287014.9
  99. 19 21 1 0.15080 256422.3 0.15080 256422.3
  100. 19 20 1 0.14180 303937.5 0.14180 303937.5
  101. 19 28 1 0.10930 287014.9 0.10930 287014.9
  102. 20 29 1 0.09720 469365.3 0.09720 469365.3
  103. 21 1 1 0.15000 252929.5 0.15000 252929.5
  104. 21 30 1 0.10930 287014.9 0.10930 287014.9
  105. 1 2 1 0.13450 410950.8 0.13450 410950.8
  106. 1 9 1 0.13450 410950.8 0.13450 410950.8
  107. 2 3 1 0.13450 410950.8 0.13450 410950.8
  108. 2 31 1 0.10800 331578.7 0.10800 331578.7
  109. 3 4 1 0.13450 410950.8 0.13450 410950.8
  110. 4 5 1 0.13750 404627.1 0.13750 404627.1
  111. 4 9 1 0.13740 335613.7 0.13740 335613.7
  112. 5 22 1 0.13980 371445.5 0.13980 371445.5
  113. 5 6 1 0.13330 345489.6 0.13330 345489.6
  114. 22 32 1 0.10180 396015.6 0.10180 396015.6
  115. 22 33 1 0.10180 396015.6 0.10180 396015.6
  116. 6 7 1 0.13330 345489.6 0.13330 345489.6
  117. 7 8 1 0.13330 345489.6 0.13330 345489.6
  118. 7 34 1 0.10840 319534.6 0.10840 319534.6
  119. 8 9 1 0.13660 374456.3 0.13660 374456.3
  120.  
  121. [ pairs ]
  122. ; ai aj fu
  123. 1 5 1
  124. 1 7 1
  125. 1 15 1
  126. 1 17 1
  127. 1 20 1
  128. 1 28 1
  129. 2 8 1
  130. 2 16 1
  131. 2 19 1
  132. 2 30 1
  133. 2 5 1
  134. 3 21 1
  135. 3 6 1
  136. 3 22 1
  137. 3 8 1
  138. 4 31 1
  139. 4 7 1
  140. 4 32 1
  141. 4 33 1
  142. 4 21 1
  143. 5 8 1
  144. 5 34 1
  145. 6 9 1
  146. 6 32 1
  147. 6 33 1
  148. 7 22 1
  149. 8 21 1
  150. 9 31 1
  151. 9 16 1
  152. 9 19 1
  153. 9 30 1
  154. 9 22 1
  155. 9 34 1
  156. 10 15 1
  157. 10 24 1
  158. 10 25 1
  159. 10 19 1
  160. 10 27 1
  161. 11 23 1
  162. 11 14 1
  163. 11 17 1
  164. 12 14 1
  165. 12 17 1
  166. 13 23 1
  167. 13 17 1
  168. 13 16 1
  169. 13 26 1
  170. 14 18 1
  171. 14 21 1
  172. 14 19 1
  173. 14 27 1
  174. 15 30 1
  175. 15 20 1
  176. 15 28 1
  177. 16 24 1
  178. 16 25 1
  179. 16 18 1
  180. 16 27 1
  181. 16 20 1
  182. 16 28 1
  183. 17 24 1
  184. 17 25 1
  185. 17 29 1
  186. 17 30 1
  187. 18 23 1
  188. 18 26 1
  189. 18 20 1
  190. 18 21 1
  191. 18 28 1
  192. 19 26 1
  193. 20 27 1
  194. 20 30 1
  195. 21 31 1
  196. 21 26 1
  197. 21 27 1
  198. 21 29 1
  199. 24 26 1
  200. 25 26 1
  201. 26 27 1
  202. 27 28 1
  203. 28 29 1
  204. 28 30 1
  205.  
  206. [ angles ]
  207. ; ai aj ak fu th0 kth ub0 kub th0 kth ub0 kub
  208. 2 1 9 1 109.4210 743.73 109.4210 743.73
  209. 2 1 21 1 109.4210 743.73 109.4210 743.73
  210. 9 1 21 1 109.4210 743.73 109.4210 743.73
  211. 1 2 3 1 113.1790 749.75 113.1790 749.75
  212. 1 2 31 1 123.4070 351.69 123.4070 351.69
  213. 3 2 31 1 123.4070 351.69 123.4070 351.69
  214. 2 3 4 1 109.4210 743.73 109.4210 743.73
  215. 3 4 5 1 137.2820 463.70 137.2820 463.70
  216. 3 4 9 1 111.9000 697.96 111.9000 697.96
  217. 5 4 9 1 128.2490 483.57 128.2490 483.57
  218. 4 5 6 1 128.2490 483.57 128.2490 483.57
  219. 4 5 22 1 123.6040 560.66 123.6040 560.66
  220. 6 5 22 1 123.7550 616.66 123.7550 616.66
  221. 5 6 7 1 115.4060 653.40 115.4060 653.40
  222. 6 7 8 1 128.9380 436.60 128.9380 436.60
  223. 6 7 34 1 115.5880 417.33 115.5880 417.33
  224. 8 7 34 1 115.5880 417.33 115.5880 417.33
  225. 7 8 9 1 114.8130 673.27 114.8130 673.27
  226. 1 9 4 1 111.9000 697.96 111.9000 697.96
  227. 1 9 8 1 114.8130 673.27 114.8130 673.27
  228. 4 9 8 1 130.6170 508.26 130.6170 508.26
  229. 11 10 12 1 109.6880 903.91 109.6880 903.91
  230. 11 10 13 1 109.6880 903.91 109.6880 903.91
  231. 11 10 18 1 109.6880 903.91 109.6880 903.91
  232. 12 10 13 1 99.3110 1065.30 99.3110 1065.30
  233. 12 10 18 1 99.3110 1065.30 99.3110 1065.30
  234. 13 10 18 1 99.3110 1065.30 99.3110 1065.30
  235. 10 12 23 1 118.5330 365.54 118.5330 365.54
  236. 10 13 14 1 115.5810 659.42 115.5810 659.42
  237. 13 14 15 1 108.1330 597.39 108.1330 597.39
  238. 13 14 24 1 108.5770 470.32 108.5770 470.32
  239. 13 14 25 1 108.5770 470.32 108.5770 470.32
  240. 15 14 24 1 110.5490 383.00 110.5490 383.00
  241. 15 14 25 1 110.5490 383.00 110.5490 383.00
  242. 24 14 25 1 108.8360 310.74 108.8360 310.74
  243. 14 15 16 1 108.1330 597.39 108.1330 597.39
  244. 14 15 17 1 109.6080 512.48 109.6080 512.48
  245. 14 15 26 1 110.5490 383.00 110.5490 383.00
  246. 16 15 17 1 108.1330 597.39 108.1330 597.39
  247. 16 15 26 1 108.5770 470.32 108.5770 470.32
  248. 17 15 26 1 110.5490 383.00 110.5490 383.00
  249. 15 16 21 1 106.9260 720.84 106.9260 720.84
  250. 15 17 18 1 108.1330 597.39 108.1330 597.39
  251. 15 17 19 1 109.6080 512.48 109.6080 512.48
  252. 15 17 27 1 110.5490 383.00 110.5490 383.00
  253. 18 17 19 1 108.1330 597.39 108.1330 597.39
  254. 18 17 27 1 108.5770 470.32 108.5770 470.32
  255. 19 17 27 1 110.5490 383.00 110.5490 383.00
  256. 10 18 17 1 115.5810 659.42 115.5810 659.42
  257. 17 19 20 1 108.1330 597.39 108.1330 597.39
  258. 17 19 21 1 109.6080 512.48 109.6080 512.48
  259. 17 19 28 1 110.5490 383.00 110.5490 383.00
  260. 20 19 21 1 108.1330 597.39 108.1330 597.39
  261. 20 19 28 1 108.5770 470.32 108.5770 470.32
  262. 21 19 28 1 110.5490 383.00 110.5490 383.00
  263. 19 20 29 1 106.5030 477.55 106.5030 477.55
  264. 1 21 16 1 109.5000 602.21 109.5000 602.21
  265. 1 21 19 1 109.5000 602.21 109.5000 602.21
  266. 1 21 30 1 109.5000 602.21 109.5000 602.21
  267. 16 21 19 1 108.1330 597.39 108.1330 597.39
  268. 16 21 30 1 108.5770 470.32 108.5770 470.32
  269. 19 21 30 1 110.5490 383.00 110.5490 383.00
  270. 5 22 32 1 110.2880 398.66 110.2880 398.66
  271. 5 22 33 1 110.2880 398.66 110.2880 398.66
  272. 32 22 33 1 109.1600 337.24 109.1600 337.24
  273.  
  274. [ dihedrals ]
  275. ; ai aj ak al fu phi0 kphi mult phi0 kphi mult
  276. 1 2 3 4 9 180.00 7.5312 2 180.00 7.5312 2
  277. 1 9 4 3 9 180.00 14.6440 2 180.00 14.6440 2
  278. 1 9 4 5 9 180.00 14.6440 2 180.00 14.6440 2
  279. 1 9 8 7 9 180.00 12.5520 2 180.00 12.5520 2
  280. 1 21 16 15 9 0.00 0.4184 3 0.00 0.4184 3
  281. 1 21 19 17 9 0.00 0.6276 3 0.00 0.6276 3
  282. 1 21 19 20 9 0.00 0.6276 3 0.00 0.6276 3
  283. 1 21 19 28 9 0.00 0.6276 3 0.00 0.6276 3
  284. 2 1 9 4 9 180.00 7.5312 2 180.00 7.5312 2
  285. 2 1 9 8 9 180.00 7.5312 2 180.00 7.5312 2
  286. 2 3 4 5 9 180.00 7.5312 2 180.00 7.5312 2
  287. 2 3 4 9 9 180.00 7.5312 2 180.00 7.5312 2
  288. 3 2 1 9 9 180.00 7.5312 2 180.00 7.5312 2
  289. 3 2 1 21 9 180.00 7.5312 2 180.00 7.5312 2
  290. 3 4 5 6 9 180.00 12.5520 2 180.00 12.5520 2
  291. 3 4 5 22 9 180.00 12.5520 2 180.00 12.5520 2
  292. 3 4 9 8 9 180.00 14.6440 2 180.00 14.6440 2
  293. 4 3 2 31 9 180.00 7.5312 2 180.00 7.5312 2
  294. 4 5 6 7 9 180.00 14.6440 2 180.00 14.6440 2
  295. 4 5 22 32 9 180.00 8.3680 2 180.00 8.3680 2
  296. 4 5 22 33 9 180.00 8.3680 2 180.00 8.3680 2
  297. 4 9 1 21 9 180.00 7.5312 2 180.00 7.5312 2
  298. 4 9 8 7 9 180.00 12.5520 2 180.00 12.5520 2
  299. 5 4 9 8 9 180.00 14.6440 2 180.00 14.6440 2
  300. 5 6 7 8 9 180.00 14.6440 2 180.00 14.6440 2
  301. 5 6 7 34 9 180.00 14.6440 2 180.00 14.6440 2
  302. 6 5 4 9 9 180.00 12.5520 2 180.00 12.5520 2
  303. 6 5 22 32 9 180.00 8.3680 2 180.00 8.3680 2
  304. 6 5 22 33 9 180.00 8.3680 2 180.00 8.3680 2
  305. 6 7 8 9 9 180.00 14.6440 2 180.00 14.6440 2
  306. 7 6 5 22 9 180.00 14.6440 2 180.00 14.6440 2
  307. 8 9 1 21 9 180.00 7.5312 2 180.00 7.5312 2
  308. 9 1 2 31 9 180.00 7.5312 2 180.00 7.5312 2
  309. 9 4 5 22 9 180.00 12.5520 2 180.00 12.5520 2
  310. 9 8 7 34 9 180.00 14.6440 2 180.00 14.6440 2
  311. 10 13 14 15 9 0.00 0.4184 3 0.00 0.4184 3
  312. 10 13 14 24 9 0.00 0.1255 3 0.00 0.1255 3
  313. 10 13 14 25 9 0.00 0.1255 3 0.00 0.1255 3
  314. 10 18 17 15 9 0.00 0.4184 3 0.00 0.4184 3
  315. 10 18 17 19 9 0.00 0.4184 3 0.00 0.4184 3
  316. 10 18 17 27 9 0.00 0.1255 3 0.00 0.1255 3
  317. 11 10 12 23 9 0.00 -12.3261 1 0.00 -12.3261 1
  318. 11 10 12 23 9 180.00 -6.9705 2 180.00 -6.9705 2
  319. 11 10 12 23 9 0.00 0.6067 3 0.00 0.6067 3
  320. 11 10 13 14 9 0.00 2.5230 1 0.00 2.5230 1
  321. 11 10 13 14 9 180.00 1.9121 2 180.00 1.9121 2
  322. 11 10 13 14 9 0.00 1.2803 3 0.00 1.2803 3
  323. 11 10 18 17 9 0.00 2.5230 1 0.00 2.5230 1
  324. 11 10 18 17 9 180.00 1.9121 2 180.00 1.9121 2
  325. 11 10 18 17 9 0.00 1.2803 3 0.00 1.2803 3
  326. 12 10 13 14 9 0.00 1.6276 3 0.00 1.6276 3
  327. 12 10 18 17 9 0.00 1.6276 3 0.00 1.6276 3
  328. 13 10 12 23 9 0.00 -6.7153 1 0.00 -6.7153 1
  329. 13 10 12 23 9 180.00 -15.9452 2 180.00 -15.9452 2
  330. 13 10 12 23 9 0.00 2.2259 3 0.00 2.2259 3
  331. 13 10 18 17 9 0.00 1.6276 3 0.00 1.6276 3
  332. 13 14 15 16 9 0.00 0.8535 1 0.00 0.8535 1
  333. 13 14 15 16 9 180.00 2.9246 2 180.00 2.9246 2
  334. 13 14 15 16 9 0.00 2.0083 3 0.00 2.0083 3
  335. 13 14 15 17 9 0.00 -1.4393 1 0.00 -1.4393 1
  336. 13 14 15 17 9 180.00 3.6777 2 180.00 3.6777 2
  337. 13 14 15 17 9 0.00 0.9958 3 0.00 0.9958 3
  338. 13 14 15 26 9 0.00 -1.3682 1 0.00 -1.3682 1
  339. 13 14 15 26 9 180.00 2.2426 2 180.00 2.2426 2
  340. 13 14 15 26 9 0.00 0.5858 3 0.00 0.5858 3
  341. 14 13 10 18 9 0.00 1.6276 3 0.00 1.6276 3
  342. 14 15 16 21 9 0.00 -1.4267 1 0.00 -1.4267 1
  343. 14 15 16 21 9 180.00 1.5816 2 180.00 1.5816 2
  344. 14 15 16 21 9 0.00 1.5816 3 0.00 1.5816 3
  345. 14 15 17 18 9 0.00 -1.4393 1 0.00 -1.4393 1
  346. 14 15 17 18 9 180.00 3.6777 2 180.00 3.6777 2
  347. 14 15 17 18 9 0.00 0.9958 3 0.00 0.9958 3
  348. 14 15 17 19 9 0.00 0.2134 1 0.00 0.2134 1
  349. 14 15 17 19 9 180.00 1.4267 2 180.00 1.4267 2
  350. 14 15 17 19 9 0.00 0.6945 3 0.00 0.6945 3
  351. 14 15 17 27 9 0.00 1.3389 1 0.00 1.3389 1
  352. 14 15 17 27 9 180.00 -1.3180 2 180.00 -1.3180 2
  353. 14 15 17 27 9 0.00 0.5523 3 0.00 0.5523 3
  354. 15 16 21 19 9 0.00 -1.4267 1 0.00 -1.4267 1
  355. 15 16 21 19 9 180.00 1.5816 2 180.00 1.5816 2
  356. 15 16 21 19 9 0.00 1.5816 3 0.00 1.5816 3
  357. 15 16 21 30 9 0.00 1.1924 1 0.00 1.1924 1
  358. 15 16 21 30 9 180.00 0.6694 2 180.00 0.6694 2
  359. 15 16 21 30 9 0.00 1.1924 3 0.00 1.1924 3
  360. 15 17 19 20 9 0.00 -1.4393 1 0.00 -1.4393 1
  361. 15 17 19 20 9 180.00 3.6777 2 180.00 3.6777 2
  362. 15 17 19 20 9 0.00 0.9958 3 0.00 0.9958 3
  363. 15 17 19 21 9 0.00 0.2134 1 0.00 0.2134 1
  364. 15 17 19 21 9 180.00 1.4267 2 180.00 1.4267 2
  365. 15 17 19 21 9 0.00 0.6945 3 0.00 0.6945 3
  366. 15 17 19 28 9 0.00 1.3389 1 0.00 1.3389 1
  367. 15 17 19 28 9 180.00 -1.3180 2 180.00 -1.3180 2
  368. 15 17 19 28 9 0.00 0.5523 3 0.00 0.5523 3
  369. 16 15 14 24 9 0.00 -1.3682 1 0.00 -1.3682 1
  370. 16 15 14 24 9 180.00 2.2426 2 180.00 2.2426 2
  371. 16 15 14 24 9 0.00 0.5858 3 0.00 0.5858 3
  372. 16 15 14 25 9 0.00 -1.3682 1 0.00 -1.3682 1
  373. 16 15 14 25 9 180.00 2.2426 2 180.00 2.2426 2
  374. 16 15 14 25 9 0.00 0.5858 3 0.00 0.5858 3
  375. 16 15 17 18 9 0.00 0.8535 1 0.00 0.8535 1
  376. 16 15 17 18 9 180.00 2.9246 2 180.00 2.9246 2
  377. 16 15 17 18 9 0.00 2.0083 3 0.00 2.0083 3
  378. 16 15 17 19 9 0.00 -1.4393 1 0.00 -1.4393 1
  379. 16 15 17 19 9 180.00 3.6777 2 180.00 3.6777 2
  380. 16 15 17 19 9 0.00 0.9958 3 0.00 0.9958 3
  381. 16 15 17 27 9 0.00 -1.3682 1 0.00 -1.3682 1
  382. 16 15 17 27 9 180.00 2.2426 2 180.00 2.2426 2
  383. 16 15 17 27 9 0.00 0.5858 3 0.00 0.5858 3
  384. 16 21 19 17 9 0.00 -1.4393 1 0.00 -1.4393 1
  385. 16 21 19 17 9 180.00 3.6777 2 180.00 3.6777 2
  386. 16 21 19 17 9 0.00 0.9958 3 0.00 0.9958 3
  387. 16 21 19 20 9 0.00 0.8535 1 0.00 0.8535 1
  388. 16 21 19 20 9 180.00 2.9246 2 180.00 2.9246 2
  389. 16 21 19 20 9 0.00 2.0083 3 0.00 2.0083 3
  390. 16 21 19 28 9 0.00 -1.3682 1 0.00 -1.3682 1
  391. 16 21 19 28 9 180.00 2.2426 2 180.00 2.2426 2
  392. 16 21 19 28 9 0.00 0.5858 3 0.00 0.5858 3
  393. 17 15 14 24 9 0.00 1.3389 1 0.00 1.3389 1
  394. 17 15 14 24 9 180.00 -1.3180 2 180.00 -1.3180 2
  395. 17 15 14 24 9 0.00 0.5523 3 0.00 0.5523 3
  396. 17 15 14 25 9 0.00 1.3389 1 0.00 1.3389 1
  397. 17 15 14 25 9 180.00 -1.3180 2 180.00 -1.3180 2
  398. 17 15 14 25 9 0.00 0.5523 3 0.00 0.5523 3
  399. 17 15 16 21 9 0.00 -1.4267 1 0.00 -1.4267 1
  400. 17 15 16 21 9 180.00 1.5816 2 180.00 1.5816 2
  401. 17 15 16 21 9 0.00 1.5816 3 0.00 1.5816 3
  402. 17 19 20 29 9 180.00 0.5648 2 180.00 0.5648 2
  403. 17 19 20 29 9 0.00 0.4937 3 0.00 0.4937 3
  404. 17 19 21 30 9 0.00 1.3389 1 0.00 1.3389 1
  405. 17 19 21 30 9 180.00 -1.3180 2 180.00 -1.3180 2
  406. 17 19 21 30 9 0.00 0.5523 3 0.00 0.5523 3
  407. 18 10 12 23 9 0.00 -6.7153 1 0.00 -6.7153 1
  408. 18 10 12 23 9 180.00 -15.9452 2 180.00 -15.9452 2
  409. 18 10 12 23 9 0.00 2.2259 3 0.00 2.2259 3
  410. 18 17 15 26 9 0.00 -1.3682 1 0.00 -1.3682 1
  411. 18 17 15 26 9 180.00 2.2426 2 180.00 2.2426 2
  412. 18 17 15 26 9 0.00 0.5858 3 0.00 0.5858 3
  413. 18 17 19 20 9 0.00 0.8535 1 0.00 0.8535 1
  414. 18 17 19 20 9 180.00 2.9246 2 180.00 2.9246 2
  415. 18 17 19 20 9 0.00 2.0083 3 0.00 2.0083 3
  416. 18 17 19 21 9 0.00 -1.4393 1 0.00 -1.4393 1
  417. 18 17 19 21 9 180.00 3.6777 2 180.00 3.6777 2
  418. 18 17 19 21 9 0.00 0.9958 3 0.00 0.9958 3
  419. 18 17 19 28 9 0.00 -1.3682 1 0.00 -1.3682 1
  420. 18 17 19 28 9 180.00 2.2426 2 180.00 2.2426 2
  421. 18 17 19 28 9 0.00 0.5858 3 0.00 0.5858 3
  422. 19 17 15 26 9 0.00 1.3389 1 0.00 1.3389 1
  423. 19 17 15 26 9 180.00 -1.3180 2 180.00 -1.3180 2
  424. 19 17 15 26 9 0.00 0.5523 3 0.00 0.5523 3
  425. 20 19 17 27 9 0.00 -1.3682 1 0.00 -1.3682 1
  426. 20 19 17 27 9 180.00 2.2426 2 180.00 2.2426 2
  427. 20 19 17 27 9 0.00 0.5858 3 0.00 0.5858 3
  428. 20 19 21 30 9 0.00 -1.3682 1 0.00 -1.3682 1
  429. 20 19 21 30 9 180.00 2.2426 2 180.00 2.2426 2
  430. 20 19 21 30 9 0.00 0.5858 3 0.00 0.5858 3
  431. 21 1 2 31 9 180.00 7.5312 2 180.00 7.5312 2
  432. 21 16 15 26 9 0.00 1.1924 1 0.00 1.1924 1
  433. 21 16 15 26 9 180.00 0.6694 2 180.00 0.6694 2
  434. 21 16 15 26 9 0.00 1.1924 3 0.00 1.1924 3
  435. 21 19 17 27 9 0.00 1.3389 1 0.00 1.3389 1
  436. 21 19 17 27 9 180.00 -1.3180 2 180.00 -1.3180 2
  437. 21 19 17 27 9 0.00 0.5523 3 0.00 0.5523 3
  438. 21 19 20 29 9 180.00 0.5648 2 180.00 0.5648 2
  439. 21 19 20 29 9 0.00 0.4937 3 0.00 0.4937 3
  440. 24 14 15 26 9 0.00 0.5941 1 0.00 0.5941 1
  441. 24 14 15 26 9 180.00 -2.8995 2 180.00 -2.8995 2
  442. 24 14 15 26 9 0.00 0.6569 3 0.00 0.6569 3
  443. 25 14 15 26 9 0.00 0.5941 1 0.00 0.5941 1
  444. 25 14 15 26 9 180.00 -2.8995 2 180.00 -2.8995 2
  445. 25 14 15 26 9 0.00 0.6569 3 0.00 0.6569 3
  446. 26 15 17 27 9 0.00 0.5941 1 0.00 0.5941 1
  447. 26 15 17 27 9 180.00 -2.8995 2 180.00 -2.8995 2
  448. 26 15 17 27 9 0.00 0.6569 3 0.00 0.6569 3
  449. 27 17 19 28 9 0.00 0.5941 1 0.00 0.5941 1
  450. 27 17 19 28 9 180.00 -2.8995 2 180.00 -2.8995 2
  451. 27 17 19 28 9 0.00 0.6569 3 0.00 0.6569 3
  452. 28 19 20 29 9 0.00 1.2468 1 0.00 1.2468 1
  453. 28 19 20 29 9 180.00 -0.5774 2 180.00 -0.5774 2
  454. 28 19 20 29 9 0.00 0.7238 3 0.00 0.7238 3
  455. 28 19 21 30 9 0.00 0.5941 1 0.00 0.5941 1
  456. 28 19 21 30 9 180.00 -2.8995 2 180.00 -2.8995 2
  457. 28 19 21 30 9 0.00 0.6569 3 0.00 0.6569 3
  458.  
  459. [ dihedrals ]
  460. ; ai aj ak al fu xi0 kxi xi0 kxi
  461. 1 9 21 2 2 0.00 0.0000 0.00 0.0000
  462. 2 3 1 31 2 0.00 27.0956 0.00 27.0956
  463. 4 9 3 5 2 0.00 27.0956 0.00 27.0956
  464. 5 6 4 22 2 0.00 21.0790 0.00 21.0790
  465. 7 8 6 34 2 0.00 50.5846 0.00 50.5846
  466. 21 19 1 16 2 0.00 0.0000 0.00 0.0000
  467. 21 16 1 30 2 0.00 0.0000 0.00 0.0000
  468. 15 17 16 14 2 0.00 0.0000 0.00 0.0000
  469. 15 14 16 26 2 0.00 0.0000 0.00 0.0000
  470. 14 13 15 24 2 0.00 0.0000 0.00 0.0000
  471. 14 13 15 25 2 0.00 0.0000 0.00 0.0000
  472. 10 12 13 11 2 0.00 0.0000 0.00 0.0000
  473. 10 11 13 18 2 0.00 0.0000 0.00 0.0000
  474. 19 17 21 20 2 0.00 0.0000 0.00 0.0000
  475. 19 17 21 28 2 0.00 0.0000 0.00 0.0000
  476. 17 19 15 27 2 0.00 0.0000 0.00 0.0000
  477. 22 32 5 33 2 0.00 2.4100 0.00 2.4100
  478.  
  479.  
  480. #ifdef POSRES_LIGAND
  481. [ position_restraints ]
  482. ; atom type fx fy fz
  483. 1 1 1000 1000 1000
  484. 2 1 1000 1000 1000
  485. 3 1 1000 1000 1000
  486. 4 1 1000 1000 1000
  487. 5 1 1000 1000 1000
  488. 6 1 1000 1000 1000
  489. 7 1 1000 1000 1000
  490. 8 1 1000 1000 1000
  491. 9 1 1000 1000 1000
  492. 10 1 1000 1000 1000
  493. 11 1 1000 1000 1000
  494. 12 1 1000 1000 1000
  495. 13 1 1000 1000 1000
  496. 14 1 1000 1000 1000
  497. 15 1 1000 1000 1000
  498. 16 1 1000 1000 1000
  499. 17 1 1000 1000 1000
  500. 18 1 1000 1000 1000
  501. 19 1 1000 1000 1000
  502. 20 1 1000 1000 1000
  503. 21 1 1000 1000 1000
  504. 22 1 1000 1000 1000
  505. #endif
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!