24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

shiluslu

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 290.5
帖子: 435
在线: 99.4小时
虫号: 531210

[交流] 【请教】ActaE 审稿人意见

编辑要求我把pi--pi作用加入到table 1中，我的分子结构中存在两个苯环之间的pi--pi堆积，是不是在lis文件中找，找到了怎么选择把它table1中，以下是我找的lis中相关数据。
Analysis of Short Ring-Interactions with Cg-Cg Distances < 6.0 Angstrom and Beta < 60.0Deg.
====================================================================================================================================
- Cg(I) = Plane number I (= ring number in () above)
- Alpha = Dihedral Angle between Planes I and J (Deg)
- Beta    = Angle Cg(I)-->Cg(J) or Cg(I)-->Me vector and normal to plane I (Deg)
- Gamma = Angle Cg(I)-->Cg(J) vector and normal to plane J (Deg)
- Cg-Cg = Distance between ring Centroids (Ang.)
- CgI_Perp = Perpendicular distance of Cg(I) on ring J (Ang.)
- CgJ_Perp = Perpendicular distance of Cg(J) on ring I (Ang.)
- Slippage = Distance between Cg(I) and Perpendicular Projection of Cg(J) on Ring I (Ang).
- P,Q,R,S  = J-Plane Parameters for Carth. Coord. (Xo, Yo, Zo)

Cg(I) Res(I) Cg(J)  [ ARU(J)]    Cg-Cg Transformed J-Plane P, Q, R, S    Alpha  Beta Gamma CgI_Perp CgJ_Perp  Slippage

Cg(1)  [ 1] -> Cg(1)  [  3756.01]  3.7307(19) -0.9199 0.3743 0.1167 -13.5791       0 19.40 19.40  3.5188(12)  3.5188(12) 1.239
Cg(1)  [ 1] -> Cg(2)  [  1555.01] 5.181(2)  0.1839-0.5605 0.8075 4.4902 73.46(15) 56.29 56.48  2.8613(12)  2.8756(14)
Cg(2)  [ 1] -> Cg(1)  [  1555.01] 5.181(2)  0.9199-0.3743-0.1167  10.0603 73.46(15) 56.48 56.29  2.8755(14)  2.8614(12)
Cg(2)  [ 1] -> Cg(1)  [  3756.01] 5.582(2) -0.9199 0.3743 0.1167 -13.5791 73.46(15) 27.04 83.38  0.6432(14)  4.9716(12)
Cg(2)  [ 1] -> Cg(2)  [  3755.01] 4.533(2) -0.1839 0.5605-0.8075  -0.8619       0 36.83 36.83 -3.6283(13) -3.6282(13) 2.717
                                 ----------                               --------------------------------------------
                        Min or Max  3.731                                  0.00 19.40 83.38    -3.628    -3.628

回复此楼