24小时热门版块排行榜

返回列表

风采依旧135

新虫 (正式写手)

应助: 19 (小学生)
金币: 6803.9
帖子: 403
在线: 129.5小时
虫号: 480092

[交流] 紧急请教！

我要投一篇ACTA E，我想描述一下下面这一块的内容，请问该怎么写，怎样加入到CIF文件中呢？有懂得的请指教！谢谢，不胜感激！
Analysis of Short Ring-Interactions with Cg-Cg Distances < 6.0 Angstrom and Beta < 60.0 Deg.
====================================================================================================================================
- 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.)
- 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

Cg(2)  [ 1] -> Cg(2)  [  2566.01]    4.6932  -0.7587 0.5565 0.3386 3.0212 0.03 42.76 42.76 3.446 3.446
Cg(2)  [ 1] -> Cg(2)  [  2576.01]    5.2183  -0.7587 0.5565 0.3386 10.2771 0.03 43.10 43.10 3.810 3.810
                                    -------                               ----------------------------------------
                        Min or Max  4.693                                  0.03 42.76 43.10 3.446 3.446

[  2566] = -X,1-Y,1-Z
[  2576] = -X,2-Y,1-Z
                                                                                          "11 in P-1 "  PLATON-GEOMETRY  Page 25
====================================================================================================================================

Analysis of X-H...Cg(Pi-Ring) Interactions (H..Cg < 3.4 Ang. - Gamma <  30.0 Deg)
====================================================================================================================================

X--H(I) Res(I) Cg(J)  [ ARU(J)]    H..Cg  Transformed J-Plane P, Q, R, S  H-Perp Gamma    X-H..Cg       X..Cg X-H,Pi

C(12)  -H(12B) [ 1] -> Cg(2)  [  2576.01]       2.94  -0.7587 0.5565 0.3386  10.2771  2.906 8.67       158    3.8475 61.
                                          -------                               ----------------------------------------------
                                 Min or Max  2.940                               2.906 8.67    158.00       3.847  61.00

[  2576] = -X,2-Y,1-Z

The Cg(I) refer to the Ring Centre-of-Gravity numbers given in () in the Ring-Analysis above

Cg(I)          x             y             z                   Xo             Yo             Zo

Cg(2)       -0.102770       0.679127       0.421027             -3.23558       4.52079       4.41903
                                                                                          "11 in P-1 "  PLATON-INTER    Page 26

回复此楼