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platon计算出的h-bonds：一个质子有两个受体。有这种情况吗？是不是有一个错了？应该怎样识别哪个错了？ Page 56 ==================================================================================================================================== Analysis of Potential Hydrogen Bonds and Schemes with d(D...A) < R(D)+R(A)+0.50, d(H...A) < R(H)+R(A)-0.12 Ang., D-H...A > 100.0 Deg ==================================================================================================================================== Note: - ARU codes in [] are with reference to the Coordinates printed above (Possibly transformed, when MOVE .NE. 1.555) ==================================================================================================================================== Nr Typ Res Donor --- H....Acceptor [ ARU ] D - H H...A D...A D - H...A A..H..A* A'..H..A" Sum(XY,YZ) Sum(XZ) ------------------------------------------------------------------------------------------------------------------------------------ 1 1 O(2) --H(2A) ..N(3) [ 3766.01] 0.85 2.05 2.776(12) 143 2 1 O(2) --H(2B) ..N(7) [ 4655.01] 0.85 1.92 2.741(14) 164 3 1 O(3) --H(3A) ..O(1) [ 1655.01] 0.85 1.96 2.737(13) 152 4 1 O(3) --H(3B) ..N(2) [ 3766.01] 0.85 2.08 2.835(12) 147 2 O(4) --H(4A) .. ? 0.85 5 2 O(4) --H(4B) ..N(8) [ ] 0.85 2.23 2.766(14) 121 6 2 O(4) --H(4B) ..N(5) [ 2745.01] 0.85 2.49 2.867(14) 108' 131' 360.00 7 3 O(5) --H(5A) ..O(1) [ 2655.01] 0.85 2.42 2.753(15) 105 8 3 O(5) --H(5B) ..O(4) [ 1565.02] 0.85 2.27 2.909(16) 132 9 Intra 1 C(1) --H(1) ..N(5) [ ] 0.93 2.49 3.107(13) 124 10 1 C(20) --H(20B) ..O(5) [ 1545.03] 0.96 2.36 2.889(19) 114 Translation of ARU-code to Equivalent Position Code =================================================== [ 2745. ] = 2-x,-1/2+y,1/2-z [ 3766. ] = 2-x,1-y,1-z [ 4655. ] = 1+x,1/2-y,1/2+z [ 1655. ] = 1+x,y,z [ 2655. ] = 1-x,1/2+y,1/2-z [ 1545. ] = x,-1+y,z [ 1565. ] = x,1+y,z For C--H...Acceptor Interactions See: Th. Steiner, Cryst. Rev, (1996), 6, 1-57 H-Bond classification [G.A.Jeffrey, H.Maluszynska & J.Mitra., Int.J.Biol.Macromol.(1985),7,336-348] ------------------------------------------------------------------------------------------------------------------------------------ 2-Centre (linear) D-H...X most prob. angle 160 deg - also: G.A.Jeffrey & W.Saenger, Hydrogen Bonding in Biological Structures 3-Centre (bifurcated) SUM of 3 angl. about H = 360 deg Springer-Verlag, Berlin, 1991, pp 20. 4-Centre (trifurcated) Analysis of Potential Donor/Acceptor Atoms -- (Major Disorder Form Only) ==================================================================================================================================== At.Nr D/A #Cov.Bonds # H #D-H..A #A..H #A..H-C Sum(A-H) Sum(A-X) ------------------------------------------------------------------------------------------------------------------------------------ 1 I(1) 1 - 0 0 0 0 1 3 O(1) 1 - 0 2 0 2 3 4 O(2) 3 2 H 2 0 0 2 3 5 O(3) 3 2 H 2 0 0 2 3 "100205a " PLATON-H-BONDS |
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