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zcy800204

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[求助] LST文件中mean plane deviation是那项数值

Automatic Search for Rings (3 to 24-Membered) and Planes Determined by 4 or More Connected Atoms (with Deviation < 0.10 Ang.)
------------------------------------------------------------------------------------------------------------------------------------

Least-Squares Planes - P*X+Q*Y+R*Z=S ::  First Line Orthogonal(XO,YO,ZO), Second Line Fractional(X,Y,Z)
====================================    Ring/Plan/Resd/Lspl N Indicates that the Ring/Plane/Residue Involves N Atoms
                                       Sigref - R.M.S-Error of the Contributing Atoms
  The Deviation D of an Atom with       Sigpln - Sqrt(Sum(j=1:N)(D(j)**2/(N-3))
                                       Chisq  - Chi-Squared = Sum(j=1:N)(D(j)**2)/Sigref**2
  Fractional Coordinates X,Y,Z may be    Pl.Hyp. - Result of the Chi.Sq. Test for Planarity (See Stout & Jensen, p424)

  Calculated via Substitution in
                                       **** - Atoms Deviating by More Than 1.5 Angstrom and Hydrogen Atoms are NOT Listed
  D = P*X + Q*Y + R*Z - S (2nd Line)    Note - Weights : UNIT
                                             - Deviations from planes are in Angstrom Units
                                             - The Plane determining Atoms have been Marked #
------------------------------------------------------------------------------------------------------------------------------------
Nr  1       P          Q          R          S    Sigref  0.008    Sigpln  0.022    Chisq    15.6 Pl.Hyp. P<5
------------------------------------------------------------------------------------------------------------------------------------
Ring    0.632(3)    0.533(3)    0.562(4)    9.52(4) #O(2) 0.003(6) #C(17)  -0.011(6) #C(18) 0.015(8) #C(19)  -0.014(9)
A  5    5.81(3)    16.73(11)    6.74(4)    9.52(4) #C(20) 0.008(9)  Cl(1)  -0.450(2)  O(1) 0.385(7)  N(1) -0.119(5)
                                                            N(2) -0.118(6)  C(1) 0.577(6)  C(2) 0.989(7)  C(3) 0.907(6)
                                                            C(4) 0.411(6)  C(5) -0.002(6)  C(6) 0.082(6)  C(7) 0.159(9)
                                                            C(8) 0.215(5)  C(9) 0.345(5)  C(10) 0.270(4)  C(11) 0.065(5)
                                                            C(12)  -0.066(4)  C(13) 0.010(5)  C(14) 0.017(6)  C(15) 0.084(7)
                                                            C(16)  -0.007(6)

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