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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 |
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2楼2011-04-24 15:33:23
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