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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) [ ARU(I)] Cg(J) [ ARU(J)] Cg-Cg Transformed J-Plane P, Q, R, S Alpha Beta Gamma CgI_perp CgJ_perp Cg(1) [1555.01] -> Cg(2) [ 1554.02] 3.646 -0.0532 0.2056 0.9772 -2.7206 4.11 6.38 8.47 3.606 3.623 Cg(1) [1555.01] -> Cg(2) [ 1555.02] 3.930 -0.0532 0.2056 0.9772 4.5937 4.11 21.30 19.33 3.708 3.662 Cg(1) [1555.01] -> Cg(4) [ 1554.02] 5.380 -0.4763 0.2958 0.8281 -2.6836 29.90 43.81 56.94 2.935 3.882 Cg(1) [1555.01] -> Cg(6) [ 1554.02] 5.603 0.1148 0.9863 0.1187 4.9397 69.92 49.38 79.40 1.030 3.648 Cg(1) [1555.01] -> Cg(6) [ 1555.02] 5.712 0.1148 0.9863 0.1187 5.8282 69.92 50.46 88.58 0.142 3.636 Cg(2) [1555.02] -> Cg(1) [ 1555.01] 3.930 0.0143 0.2294 0.9732 1.2103 4.11 19.33 21.30 3.662 3.708 Cg(2) [1555.02] -> Cg(1) [ 1556.01] 3.646 0.0143 0.2294 0.9732 8.4950 4.11 8.47 6.38 3.623 3.606 Cg(2) [1555.02] -> Cg(3) [ 1555.01] 4.655 0.2971 0.2488 0.9219 2.1982 20.58 36.18 45.06 3.288 3.758 Cg(2) [1555.02] -> Cg(3) [ 1556.01] 5.601 0.2971 0.2488 0.9219 9.0983 20.58 50.58 49.85 3.612 3.557 Cg(2) [1555.02] -> Cg(5) [ 1555.01] 5.723 -0.0512 0.9971-0.0566 5.4862 81.24 48.42 83.97 0.601 3.798 Cg(2) [1555.02] -> Cg(5) [ 1556.01] 5.670 -0.0512 0.9971-0.0566 5.0622 81.24 51.67 88.21 0.177 3.516 Cg(3) [1555.01] -> Cg(2) [ 1554.02] 5.601 -0.0532 0.2056 0.9772 -2.7206 20.58 49.85 50.58 3.557 3.612 Cg(3) [1555.01] -> Cg(2) [ 1555.02] 4.655 -0.0532 0.2056 0.9772 4.5937 20.58 45.06 36.18 3.758 3.288 Cg(3) [1555.01] -> Cg(3) [ 2554.01] 5.903 -0.2971-0.2488 0.9219 -4.1355 45.60 50.14 58.12 3.117 3.783 Cg(3) [1555.01] -> Cg(3) [ 2555.01] 5.903 -0.2971-0.2488 0.9219 2.7647 45.60 58.12 50.14 3.783 3.117 Cg(3) [1555.01] -> Cg(4) [ 1554.02] 4.590 -0.4763 0.2958 0.8281 -2.6836 45.93 18.62 63.88 2.021 4.350 Cg(3) [1555.01] -> Cg(4) [ 1555.02] 4.541 -0.4763 0.2958 0.8281 3.5144 45.93 55.83 23.08 4.177 2.550 Cg(3) [1555.01] -> Cg(6) [ 3556.02] 5.588 0.1148-0.9863-0.1187 -2.4141 71.29 36.39 81.76 0.801 4.499 Cg(4) [1555.02] -> Cg(1) [ 1556.01] 5.380 0.0143 0.2294 0.9732 8.4950 29.90 56.94 43.81 3.882 2.935 Cg(4) [1555.02] -> Cg(3) [ 1555.01] 4.541 0.2971 0.2488 0.9219 2.1982 45.93 23.08 55.83 2.550 4.177 Cg(4) [1555.02] -> Cg(3) [ 2555.01] 5.979 -0.2971-0.2488 0.9219 2.7647 33.77 56.32 85.09 0.511 3.316 Cg(4) [1555.02] -> Cg(5) [ 3456.01] 5.340 -0.0512-0.9971 0.0566 -2.1537 77.08 22.17 81.65 0.775 4.946 Cg(5) [1555.01] -> Cg(3) [ 1555.01] 4.930 0.2971 0.2488 0.9219 2.1982 79.59 40.92 75.73 1.215 3.726 Cg(5) [1555.01] -> Cg(6) [ 3555.02] 4.877 0.1148-0.9863-0.1187 -1.5256 10.72 55.53 44.80 3.460 2.760 Cg(5) [1555.01] -> Cg(6) [ 3556.02] 5.055 0.1148-0.9863-0.1187 -2.4141 10.72 50.95 59.42 2.572 3.184 Cg(6) [1555.02] -> Cg(3) [ 4555.01] 5.473 -0.2971 0.2488-0.9219 0.8847 84.15 33.85 63.61 2.433 4.545 Cg(6) [1555.02] -> Cg(4) [ 1555.02] 4.889 -0.4763 0.2958 0.8281 3.5144 70.41 42.07 67.24 1.891 3.629 Cg(6) [1555.02] -> Cg(4) [ 4556.02] 5.546 0.4763 0.2958-0.8281 -3.2429 75.63 28.57 77.80 1.172 4.871 Cg(6) [1555.02] -> Cg(5) [ 3455.01] 4.877 -0.0512-0.9971 0.0566 -2.5778 10.72 44.80 55.53 2.760 3.460 Cg(6) [1555.02] -> Cg(5) [ 3456.01] 5.055 -0.0512-0.9971 0.0566 -2.1537 10.72 59.42 50.95 3.184 2.572 ------- ---------------------------------------- Min or Max 3.646 4.11 6.38 88.58 0.142 2.550 [ 1554] = X,Y,-1+Z [ 1555] = X,Y,Z [ 1555] = X,Y,Z [ 1556] = X,Y,1+Z [ 2554] = 1/2-X,-Y,-1/2+Z [ 2555] = 1/2-X,-Y,1/2+Z [ 3556] = 1/2+X,1/2-Y,1-Z [ 3456] = -1/2+X,1/2-Y,1-Z " B in " PLATON-GEOMETRY Page 42 ==================================================================================================================================== [ 3555] = 1/2+X,1/2-Y,-Z [ 4555] = -X,1/2+Y,1/2-Z [ 4556] = -X,1/2+Y,3/2-Z [ 3455] = -1/2+X,1/2-Y,-Z " B in " PLATON-GEOMETRY Page 43 ==================================================================================================================================== Analysis of X-H...Cg(Pi-Ring) Interactions (H..Cg < 3.4 Ang. - Gamma < 30.0 Deg) ==================================================================================================================================== X--H(I) [ ARU(I)] Cg(J) [ ARU(J)] H..Cg Transformed J-Plane P, Q, R, S H-Perp Gamma X-H..Cg X..Cg C(3) -H(3B) [1555.01] -> Cg(4) [ 1555.02] 3.117 -0.4763 0.2958 0.8281 3.5144 3.075 9.42 113.18 3.586 C(13) -H(13A) [1555.01] -> Cg(6) [ 3555.02] 3.320 0.1148-0.9863-0.1187 -1.5256 3.061 22.78 117.50 3.839 C(18) -H(18A) [1555.02] -> Cg(3) [ 1556.01] 2.946 0.2971 0.2488 0.9219 9.0983 2.776 19.57 121.16 3.518 C(22) -H(22A) [1555.02] -> Cg(5) [ 2565.01] 3.220 0.0512-0.9971-0.0566 -11.3507 3.127 13.81 120.46 3.798 C(25) -H(25B) [1555.02] -> Cg(5) [ 3456.01] 3.358 -0.0512-0.9971 0.0566 -2.1537 2.912 29.87 123.25 3.946 ------- ------------------------------ Min or Max 2.946 2.776 9.42 123.25 3.518 [ 1555] = X,Y,Z [ 3555] = 1/2+X,1/2-Y,-Z [ 1556] = X,Y,1+Z [ 2565] = 1/2-X,1-Y,1/2+Z [ 3456] = -1/2+X,1/2-Y,1-Z 各位大虾，请问根据上面的数据如何判断是否存在pi—pi堆积作用？对称操作 [ 1554.02]里面的.02什么意思？如果存在，能否提供一两篇讨论pi—pi堆积作用的文献？谢谢 |
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