Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH2

ELSEVIER

THEO CHEM

Journal of Molecular Structure (Theochem) 309 (1994) 15 l-224

Peptide Models 10. Topological features of molecular mechanics and ab initio

GD-Ramachandran maps. Conformational data for Ac-L-Ala-L-Ala-L-Ala-NHMe and

For-L-Ala-L-Ala-L-Ala-NH2

Mary Cheung”, Mark E. McGoverna, Tuo Jin”, Da-Chuan Zhao”, Michael A. McAllister”, od6n Farkasb, And& Perczela3b, P61 Csbzb-aVC, Imre G. Csizmadia*3aTb’d

aDeparfment of Chemistry, University of Toronto, Toronto, Ont., MSS IAI, Canada bDepartment of Organic Chemistry, E&v& University, Pazmany Peter setany 2, 1117 Budapest XI, Hungary

‘APOTEX, Inv., IS0 Signet Drive, Weston, Ont., M9L 1 T9, Canada

‘Laboratoire de Chimie Thdorique. Vniversitd de Nancy 1, VA CNRS 510, B.P. 239,54506 Vandoeuvre les Nancy Chdex, France

(Received 12 July 1993; accepted 27 January 1994)

Abstract

Of the nine legitimate diagonal conformational minima (onoocyn, oLoLo~, &pLpL, ~o~n~n, yLyLyL, So&an, SLSLSL, ~o~nco and ELELEL) only six conformations (a D D (Y cx D, PLPLPL, YDYDYD, YLYLYL, 6~6~6~ and EDEDED) could

be located by ab initio gradient optimization at the HF/3-21G level of theory. The conformational and energetic consequences of these findings are discussed in terms of relative stabilities, degree of backbone twisting or foldedness, energy of polymerization and density of conformational states.

1. Introduction

The conformations of diamides of single amino acids (I) where P and Q may be CH3 or H, can conveniently be described by 2D-Ramachandran maps

*Corresponding author.

which is illustrated by Scheme 1. As may be seen from Scheme 1 a 2D-Ramachandran map, in which

4 and $J (denoted as e5=rop and r+L~r~e) run between 0” and 360”, has nine legitimate minima [l].

In contrast to that, diamides of dipeptides (II), where P and Q may be CHs or H, are more com- plicated because their conformational description requires a 4D-Ramachandran map [2] as illustrated schematically by Scheme 2. As may be seen from Scheme 2 a 4D-Ramachandran map have g2 = 81 legitimate minima.

is expected to

Only scattered information is available in the literature concerning the conformations of

0166-1280/94/$07.00 0 1994 Elsevier Science B.V. All rights reserved SSDZO166-1280(94)03680-J

152 M. Cheung et al./J. Mol. Struct. (Theochem) 309 (1994) 151-224

yr TOP 180

60

60 180 300

4 TOP

Scheme 1. Minima on the 2D-Ramachandran map of a single

amino acid diamide.

N- and C-protected dipeptides (II) obtained by molecular mechanics [2-41, even though proteins are modeled nowadays routinely with the aid of a variety of molecular mechanics (MM) softwares. A preliminary search on the 4D-potential energy hypersurface (i.e. on the 4D-Ramachandran map) revealed [2] the existence of 81 - 6 = 75 minima [5] as six of the legitimate minima have been annihilated at this level of theory. In all the six cases [5] an cL conformation is changed to a yL conformation (i.e. shift to a nearest neighbor) as shown in Ref. 3. The changing of conformation from one conformational domain to another during optimization is illustrated in Scheme 2.

7~7~ sDsD aLQL gdgd dddd ala1

EDED PLPL ELEL eded blbl elel

QDaD SLbL YLYL adad dldl glgl

Scheme 3. Diagonal conformations of For-L-Ala-L-Ala-NHz.

p,

4 caseseLx -+ yLx

2 cases xeL + xyL

The ab initio studies on N- and C-protected dipeptides, reported in the literature, has been even more limited until recently involving only a few conformations of N-formyldiglycinamide [4] and N-acetyl-alanylglycinamide [6]. However, more recently, ab initio SCF geometry optimizations were performed [7] at the HF/3-21G basis set level of theory, for the nine legitimate “diagonal” conformations of For-t_-Ala-t_-Ala-NHZ.

Scheme 3 summarizes the diagonal elements of the 4D-Ramachandran map of For-L-Ala-L-Ala- NH2 in two notations using characters of the Greek and Latin alphabets. Beyond this, an exten- sive study of the conformational potential energy hyper surface (PEHS) revealed [8] that of the 81 legitimate backbone conformations 49 conformations were intrinsically stable.

Tripeptide derivatives (III)a, where P and Q may be CHs or H, have 93 = 729 legitimate conformations. Thus they may be described by

Scheme 2. Minima on the 4D-Ramachandran map of a dipeptide diamide.

* In the literature these compounds are sometimes referred to as “tetrapeptides” because they contain four peptide bonds. We prefer to

regard them as diamides of tripeptides, containing three amino acids. In our nomenclature a “tripeptide” contains three amino acids that

is three o-carbons.

M. Cheung et al./J. Mol. Struct. (Theochem) 309 (1994) 151-224


7~7~7~ sDsDsD @LQLaL gdgdgd dddddd alalal

EDEDED PLPLPL ELELEL ededed blblbl elelel

aDaDaD sLsLsL YLYLYL adadad dldldl glglgl

Scheme 5. Diagonal conformations of For-L-Ala-L-Ala-L-Ala-NH2.

a 6D-Ramachandran map (Scheme 4), which contains the 729 legitimate conformations denoted in terms of suscripted Greek letters.

We wish to report here the results of a detailed study of the PEHS associated with the trialanine diamide. The molecular mechanics conformations were evaluated with tight optimization conditions on Ac-L-Ala-L-Ala-L-Ala-NHMe. The ab initio geometry optimizations were attempted at the HF/3-21G level of theory for the nine legitimate “diagonal” conformations of For-L-Ala-L-Ala-L- Ala-NH2.

Scheme 5, which is analogous to Scheme 3, summarizes the diagonal elements of the 6D-Rama- chandran map of For-L-Ala-L-Ala-L-Ala-NH2 in two notations using characters from the Greek Latin alphabets.

2. Methods

2.1. Molecular mechanics computations

An ECEPP/2 type force-field of Scheraga and co-workers [lo] has been used to optimize the minimum energy diagonal conformations of AC-L-Ala- L-Ala-t_-Ala-NHMe tripeptide diamide. Subse- quently, an attempt has been made to optimize all 729 legitimate conformations.

2.2. Ab initio computations

The fully relaxed minimum energy conformations were computed using gradient geometry optimizations, with the GAUSSIAN 90 program [l l] at the HF3/21G [12] level of theory on a Cray X-MP/28 supercomputer. Geometry optimizations were sub- jected to the following criteria: max force < 4.5x 10m4a.u. and RMS force < 2.5 x 10e4 a.u. The actual final maximum forces along the internal coordinates of the relaxed structures ranged from 1.6 x 10e6 a.u. to 8.9 x lop6 a.u., while the values

of the RMS forces were between 4.7 x lop7 a.u. and 2.2 x 1O-6 a.u.

2.3. Definition of torsional angles

Throughout this paper standard torsional angles are reported within the range of - 180” to + 180” in accordance with the IUPAC-IUB convention [13], although Schemes l-5 are presented in terms of the topologically useful 4 and $J torsional angles (0’ <&or < 360” and 0” <&or < 360”).

2.4. Calculations of r and d values

Ac-(Ala)2-NHMe is quite a convenient model compound as the two terminal methyl groups mimic the two terminal a-carbons in a tetrapep- tide subunit of proteins. Thus the above model compound has four a-like carbons (which may be labelled as: al, a2, a3 and a4).

Following the pioneering work of Levitt [14] who studied torsional angles about adjacent a- carbon atoms, we have proposed to measure the extent of a twist or a turn by the torsional angle denoted by r as defined in Part 4 [l(b)] and Part 5 [7] of this series. As has been noted in these earlier publications, the peptide chain turns back from this original direction if r falls within the following range:

-9O”<r< + 90” (4)

Clearly, this angularity, as measured by 7, may be regarded as a single valued quantification of the peptide or protein folding.

In the case of N- and C-protected tripeptides, like Ac-(Ala)3-NHMe five a-like carbons (ai, CY~, 03, (Ye, as) are recognized and these lead to the definition of two T values: 71 (involving (Y~,~~,(Y~,Q~) and r2 (involving 02,~3,~4,cr~).

Sometimes, however, economic prudency dic- tates the replacement of the two terminal methyl groups by hydrogens. In this case the distance

M. Cheung et al.lJ. Mol. Struct. (Theochem) 309 (1994) 151-224 155

between the two terminal hydrogen atoms (dmode’) is expected to be somewhat shorter (the actual value varies with geometry of course) than the distance between the two carbon atoms of the terminal methyl groups (L@):

d model G d&t

Consequently, one may carry out the quantum chemical calculations on HCO-(Ala)s-NH2 and after the geometry has converged one may replace the terminal C-H and N-H bonds by C-CH3 and N-CHs bonds. Appropriate bond lengths may be taken from the corresponding monopeptide study [l]. In the present paper the following average values were used:

C-CHs = 1.5158,

N-CH3 = 1.462A (5)

The labeling system for the atoms of For-(Ala)s,- HN2 (IV) are shown above and TV, r2, dyit and d;“’ are defined as:

71 = H3s-C2i -CT-C1

r2 = H,i -Ci -C,-C2i

crit dl = H30-C1

d;nt = Hii -CZ,

(6)

with H3,, and Hii being replaced by carbon atom - - along the direction bonds, respectively, as specified above.

of the H3e-N2s and Cs-Hi, using the proper bond lengths

3. Results and discussion

The tabulated torsional angles 4i, +i and wi as well as r and d values for the 729 legitimate conformers of Ac-L-Ala-L-Ala-NHMe are given in Table 1A in the Appendix. Out of the total of 729

legitimate minima 636 were located as optimized conformations on the 6D-ECEPP/2 potential energy hyper-surface. The input torsional angles of the 729 - 636 = 93 initial conformations, which appear to be annihilated as stable minima on the 6D-Ramachandran map, are also summarized in the Appendix. These sets of assumed input (4, $} values were taken from Table 1 of Ref. l(a).

Table 1 compares the conformational parameters of “diagonal” tripeptide diamides obtained by MM and ab initio SCF. The {$i,$i}scF and {4i, $i}MM values in Table 1 clearly reveal that although there are some noticeable differences between the corresponding values obtained by the two methods those differences are not astronomical.

It is worthwhile to compare the angularity parameter (T) and extension parameter (d) computed by the SCF method for the diagonal dipeptide reported earlier [7] and the diagonal tripeptides reported in this paper. The results are summarized in Table 2.

The stability of tripeptides is an important ques- tion to consider. Even before looking at the numerical data it is clear that some destabilizing interaction must be operative because the SLSLSL conformation has been annihilated from the 6D- Ramachandran map. Thus, the situation is analogous to that observed in the case of the dialanine diamide 6,_& conformation [7,8]. Clearly, in addi- tion to the aL and eL conformations the SL is the most likely candidate for elimination since the bL conformation has been annihilated even from the 2D-Ramachandran map of For-L-Val-NH2 when the two protons in H-C”-CO-H were in anti- periplanar conformation [ 1 (b),9]. Even qualita- tively speaking, the relative order of conformational stability is not the same like it is for For-t-Ala-NH2 and for For-L-Ala-L-Ala-NH2 as shown in Scheme 6. Note that there are two rever- sals of order. One reversal is in between (6D)3 and (en)3 with respect to the order of (6D)2 and (eD)* as Well as 6, and eu even though the energies of (SD)3

and (ED)3 are fairly close to each other. The other reversal, (yD)3 and (aD)3, is energetically more pronounced.

The energy values for the species shown in

156 M. Cheung et al.lJ. Mol. Struct. (Theochem) 309 (1994) 151-224

Energy --+

YL PL ÎD 6D QD 6D ED

YLYL PLPL TD^/D - &DaD sDsD cDED

YLYLYL PLPLPL ~D~DQD - YDYDYD ~DED~D 6~6~6

+- Stability

Scheme 6. The relative stability of conformers of For-L-Ala-NH*, For -L-Ala-L-Ala-NH2 and For-L-Ala-r_-Ala-L-Ala-NH2.

Table 1

Comparison of conformational parameters obtained by molecular mechanics for Ac-L-Ala-L-Ala-r.-Ala-NHMe and by ab initio SCF-

MO for For-L-Ala-L-Ala-L-NH2

Ac-Ala-Ala-Ala-NHMe For Ala-Ala-Ala-NH1 Force (au.)

Backbone Molecular mechanics Ab initio SCF-MO (3-21G) Max RMS

Conformation i

~STD ~C'STD X W ~STD *STD X W E

4i ii Xi wi 6 $i Xi wi (hartree) El mol-‘)

(yDaDaD

ad.ad.ad

OL(YLQL

al.al.al.

PLPLPL

bl.bl.bl

6D6D6D

dd.dd.dd

6LbLbL

dl.dl.dl

EDCDCD

ed.ed.ed

ELELCL

el.el.el

îo^fD^lo

gd.gd.d

IIL-YLTL

gl.gl.gl

0 -

1 54.2

2 54.1

3 55.2

0 -

1 -69.9

2 -69.5

3 -73.6

0 -

1 -154.9

2 -154.5

3 -154.6

0 -

1 -158.9

2 -158.3

3 -157.1

- 179.6

47.8 66.2 179.7

48.5 66.1 180.9

47.9 67.0

- - 180.5

-33.5 61.4 180.8

-35.5 61.3 179.5

-39.9 61.9 178.3

- 179.8

158.4 59.3 179.8

159.1 59.4 179.8

158.1 59.4 180.1

- 180.1

-57.4 54.3 179.1

-57.1 54.4 178.4

-57.8 54.4 179.0

0 - - 179.2

1 -148.2 41.9 60.5 179.5

2 -150.3 42.5 61.3 180.1

3 -151.6 44.6 61.0 180.3

0 - - 179.2

1 63.2 -173.6 80.7 176.3

2 64.1 -173.4 80.5 176.0

3 64.8 -175.0 80.5 177.9

0 - - 180.2

1 -75.5 143.3 61.8 180.0

2 -74.3 146.9 61.9 180.1

3 -14.9 145.6 62.0 180.6

0 - - 117.2

1 77.7 -63.0 87.7 176.8 2 17.9 -61.9 87.7 174.3

3 79.0 -63.1 87.1 179.7

0 - - 181.2

1 -19.7 75.4 60.7 180.1

2 -79.3 74.8 60.8 180.8

3 -80.2 75.6 60.8 179.0

58.6

58.3

61.7

-168.7

-168.8

-167.7

+177.2

-174.0

-170.3

-175.1 3.52

31.4 60.7 -178.3 -901.4479812 3.25 8.9 x lO-6 2.2 x 1O-6

22.8 60.1 179.7

26.6 60.6 174.6

Not found - (YL(ILbL _ _ _

-179.0

171.1 58.9 179.9 -901.4483271 3.31 4.9 x W6 8.1 x lo-’

170.8 58.5 180.0

170.4 58.6 177.8

-166.2 -45.3 57.9 -176.7 -901.4181637 22.24 1.6 x 1O-6 4.7 x IO-’

-51.0 57.7 178.8

-51.8 57.6 168.3

Not found

- oIL(YLdL

_ _

171.0 68.1 -179.2 63.9 170.5 -901.4188492 21.81 6.9 x lO-6 1.8 x 1O-6

65.1 -175.1 66.7 172.7

64.0 -172.7 68.0 -177.4

Not found _ _

- PLPLPL

175.5

73.6 -55.2 60.3 176.1 74.1 -54.7 61.0 175.4 -901.4429049 6.71 5.3 x 10-s 1.4 x 10-s

74.4 -56.4 61.1 179.3

-176.3 -83.8 66.9 63.8 -179.8 -901.4535977 0.0 7.0 x 1O-6 1.6 x 1O-6

-84.6 65.7 63.1 -178.6 -85.2 66.3 63.2 178.8

M. Cheung et al./J. Mol. Struct. (Theochem) 309 (1994) 151-224 157

Table 2 Comparison of angularity parameter (T) and extention parameter (dcrit) computed by ab initio MO for HCO-Ala-Ala-NH? and HCO- Ala-Ala-Ala-NH1

Backbone Conformation Dipeptide Backbone Conformation Tripeptide

dcrit 7 dC” 71 C” 72

(yDffD ad.ad 5.97 -70.8 ffDaDaD ad.ad.ad 5.99 -75.4 5.33 -72.3 PLPL bl.bl 10.76 -177.0 PLPLPL b1.bl.b 10.78 -178.7 10.71 -177.51 6DbD dd.dd. 6.87 -51.4 sD6D6D dd.dd.dd 7.10 -54.3 7.24 -51.8 cDED ed.ed 8.56 t75.4 EDcDcD ed.ed.ed 8.51 +80.8 8.67 +81.4 slowly gd.gd 8.83 -166.4 î~“lo^lD gd.gd.gd 8.82 -164.8 8.80 -166.4 r, ^/L &4 8.76 +168.4 YL7LYL gl.gl.gl 8.77 +166.6 8.74 +169.0

Scheme 6 are summarized in the first two columns of Table 3 and shown graphically in Fig. 1. It is clear from Fig. 1 that such reversal of stabilities are nothing else than energy level crossings which are due to the fact that certain conformations are gradually stabilized while other conformations are gradually destabilized with increasing degree of polymerization.

polymerization may be considered as shown by reactions (7) and (8):

3HCO-Ala-NH2 -+ HCO-(Ala)3-

1+1+1 NH2 + 2HCONHz AE,, (7)

HCO-Ala-NH2 + HCO-(Ala)z-NH;! + HCONH2

+ HCO-(Ala)s-NH2 + 2HCONHz AEiG2

(8)

The quantitative comparison of relative stability can most conveniently be carried out in terms of isodesmic polymerization reactions. Two modes of

Table 3 Relative stability of For-Ala-Ala-Ala-NH2 conformations computed by ab initio SCF-MO at the 3-21G basis set level of theory for two modes of polymerization, mode (1 + 1 + 1) and mode (1 + 2)

Backbone Conformation E (hartree)

3For-Ala-NH2 ’

AE’+‘+’ I+l+l

(haiiee) g&mol-‘) For-(Ala)j-NH2 + 2HCONH2 ’

ad.ad.ad CQO(D(YD -1237.395882 -1237.417783 -0.021901 -13.74 bl.bl.bl PLPLLPL -1237.418349 -1237.418129 +0.000220 +o. 14 dd.dd.dd 6o6o6o -1237.389405 -1237.387966 +0.001439 +0.90 ed.ed.ed EDcDED -1237.385322 -1237.388651 +0.003329 -2.09 gfd.gd.gd YDYDYD -1237.412250 -1237.412707 -0.000457 -0.29 gl.gl.gl YLyL”ILIyL - 1237.424340 - 1237.423400 +0.000940 +0.59

Backbone Conformation E (hartree) AE;G2 AE;;’ (hartree) (kcal mol-I)

For-Ala-NH2 a + For-(Ala)2-NHz b + HCONH2 ’ For-(Ala),-NH2 + 2HCONH2’

ad.ad.ad @DaDaD - 1237.406334 -1237.417783 -0.011449 -7.18 bl.bl.bl PLPLPL -1237.418103 -1237.418129 -0.000026 -0.01 dd.dd.dd 6oSo6o -1237.388880 -1237.387966 +0.000914 +0.57 ed.ed.ed cDcDED -1237.387143 -1237.388651 -0.001508 -0.95 gd.gd.gd ÎDTDYD -1237.411864 -1237.412707 -0.000843 -0.53 gl.gl.gl IIL”ILTL - 1237.423362 - 1237.423400 -0.000038 -0.02

a Energy values were taken from Ref. l(b). b Energy values were taken from Ref. 2(b). ’ E(HCONH*) = -167.984901.


-1237.431 , , , I 2 3

DEGREE OF POLYMERIZATION tn)

Fig. 1. The variation of total energy with the degree of polymerization.

The energy changes (AEr,) associated with the above isodesmic reactions for the two modes of polymerization (i.e. 1 + 1 + 1 + 3 and 1 + 2 + 3) are tabulated for the six known conformers in the last column of Table 3.

Reaction (8) has a tripeptide (n = 3) on the product side and a mono-peptide (n = 1) and a dipeptide (n = 2) on the reactant side but this dipeptide must also be formed [2(b)] from two moles of HCO-Ala-NH2 which is characterized by the dimerization energy AE:&t. Thus the over- all process may be depicted as follows:

1+1+ 1 AEb+’ - 1 + 2+HCONHz

AEc2 -3+2HCONH2

T T 1+1+1

AEID (9)

The numerical values of these qualities are summarized in Table 4 and graphically illustrated in Fig. 2. Clearly, the en and on conformers were continuously stabilized and the other four conformers were slightly destabilized due to the dipeptide formation. There are a number of conclusions one may draw from reactions

(7)-(9). First of all, there is additivity among the different

components:

AE;D+‘+t = AE;,+’ + AE;A2 (10)

The components at the right-hand sides are associated with a single peptide bond formation and therefore they are associated with adding a new residue to the polymer. Therefore, they may be

M. Cheung et al./J. Mol. Struct. (Theochem) 309 (1994) 151-224 159

Table 4 Isodesmic energy (AEto) for two modes of polymerization (1+l+1+1+2-+3and1+1+1-+3)andenergyofpoly- merization per peptide bond formed (AEPoL) as well as the cumulative polymerization energy (AEF:“‘) (kcal mol-‘) for six diagonal backbone conformations of trialanine diamide: For-(Ala)s-NH*

Conformation Mode

1+1 -6.W -6.56 (YD 1+2 -7.18 -7.18

1+1+1 -13.74 -6.87b 1+1 +o. 1 Y f0.15

PL 1+2 -0.01 +0.01 1+1+1 f0.14 +o.o7b 1+1 +0.33 +0.33

SD 1+2 +0.57 +0.57 1+1+1 +0.90 +0.455 b 1+1 -1.14a -1.14

ED 1+2 -0.95 -0.95 1+1+1 -2.09 -1.045b 1+1 +0.24a +0.24

-TD 1+2 -0.53 -0.53 1+1+1 -0.29 -0.14sb 1+1 +0.61a +0.61

YL 1+2 -0.02 -0.02 1+1+1 +0.59 +0.295 b

-6.56 -13.14

_

+0.15 +0.14

_

+0.33 +0.90 +0.90 -1.14 -2.09

_

+0.24 -0.29

_

+0.61 +0.59

_

a Taken from Table 4 of Ref. 7. b Average AE,,, values.

labeled as a AE,,,. Thus:

AEE; = AE;,f’

AE:; = AE;A2 (11)

but these two quantities of polymerization are numerically not identical. The average polymerization energy/residue added, which may be denoted as AE,,,,, is therefore half of AE&‘+’

AE,,, = 1/2(AE;;; + AE$)

= 1/2(AE;,+’ + AE;,*‘) = 1/2AE;$+’

(12)

It is also clear from Eqs. (10) and (12) that the sum of individual isodesmic energies (AE:&’ + AElA2) is to be regarded as the total or cumulative polymerization energy (AEyOy). The numerical values of these quantities are summarized in Table 4.

Finally, it is clear from Fig. 1 that the energy

+I - I I -6,)” 1 _ c’- _ , -,--

I’ _--’ (Y,)”

o- r>2j_-__’ ~ _ -

c -\ -- CbJ, _

I’ I ‘\ ‘-(&I”

0 ’ -,- ‘1 E , ‘_

\ , ‘\ \ 1 5 -2- I ‘\ I ‘-_(E ) on

Y \ \ ,

E- -3- , I ziz I 2 1

-4- ,

-14 I I ‘~MO)” I 2 3

DEGREE OF POLYMERIZATION (n)

Fig. 2. The variation of cumulative polymerization energy with degree of polymerization.

spectrum is compressed as one goes from a single amino acid diamide conformations through dipeptide diamide conformations to tripeptide diamide conformations. The spectrum of the six backbone conformations of the three moles of “monopeptides” spans an energy difference of 0.039018 hartree (24.48 kcal mol-‘) while that of the dipeptide plus a mole of monopeptide spans an energy difference of 0.036219 hartree (22.73 kcalmol-t) and that of the tripeptides spans an energy difference of 0.035434 hartree (22.23 kcal mol-‘). These energy gaps between the highest and lowest (global) minimum energy conformations are clearly illustrated in Fig. 1.

M. Cheung et al./J. Mol. Struct. (Theochem) 309 (1994) 151-224

ed.ed,ed I

Fig, 3. Molecular graphic representation for the “diagonal” conformers of For-(Ala)3-NH2.

If we define the density of confo~ational states, &~$Ala~,_NH2, for all legitimate conformations of For-(Ala),-NHz, as number of conformations occuring within a kilocalorie per mole energy gap, then we may write:

where Nt) is the number of legitimate minimum energy conformations, AB,, is the energy difference between the highest and lowest energy confo~ations for any given degree of poty- merization (n). For AE,,, instead of the energy gaps given above and specified in Fig. 1, which are balanced for the polymerization, we need to use the individual energy gaps 8.16, 14.57 and 22.24 kcalmol-’ for n = 1, 2 and 3 respectively. Thus, the three density values will be as

folIows:

states PFor-Ala-NH, = g/8.16

= 1.103 confo~ations (kcai mol)-’

(14a)

~$::;_~ia)~_~~~ = 81/14.57

= 5.559 conformations (kcal mol-’ )

(14b)

&:;;_Al&_N& = 729122.24

= 32.78 conformations (kcal mol)-‘)

WI

Clearly, the density of conformational states is increasing very rapidly with the degree of

M. Cheung et al./J. Mol. Strut. (Theochem) 309 (1994) 151-224 161

polymerization. Molecular graphics of the computed diagonal dipeptide diamides are shown in Fig. 3.

4. Conclusions

Of the nine legitimate diagonal conformational

minima (QDQDQD, avatar, PLPLPL, YDYDYD,

YLYL'YL, ~D~DSD, ~L~LSL, ~DED~D, and EL~LEL)

only six (QBQDQD~ PLPLPL, YIYWYD~ 7~7~7~~

SDS&D and EDQED) could be located on the 6D- Ramachandran map at the HF/3-21G level of theory.

The relative stabilities of the diagonal tripeptide diamides does not parallel the relative stabilities of the single amino acid diamides or that of the dipeptide diamides. The reversal of stabilities is nothing else than energy level crossings which are due to the fact that certain conformations are gradually stabilized while other conformations are gradually destabilized with increasing degree of polymerization.

The degree of conformational twisting, which is related to the local folding of the peptide chain, has been measured by the parameter 7 which appears to be a better criterion than the critical distance (dcrit) as previously used widely to characterize foldedness of peptide chains.

The energy of polymerization (i.e. the energy of a peptide bond formation when a new amino acid residue is added to the peptide chain) is not the same for the first and the second peptide bond formed.

The density of conformational states is increasing with peptide chain length with the degree of polymerization.

5. Acknowledgments

One of us (I.G.C.) would like to express his gratitude to Professor J.-L. Rivail at the Labora- toire de Chimie Theorique; Universite de Nancy 1, for his hospitality he has shown during the 19921 1993 sabbatical year.

The authors wish to express their thanks and appreciation to the Ontario Centre for Large Scale Computations (OCLSC) for the generous

allocation of CRAY X-MP/28 supercomputer time. The continued financial support of the Natural Sciences and Engineering Research Coun- cil (NSERC) of Canada is gratefully acknowl- edged. This research was also supported in part by the Hungarian Scientific Research Foun- dations (OTKA No. 111-2245).

6. References

[l] (a) A. Perczel, J.G. Angyan, M. Kajtar, W. Viviani, J.L. Rivail, J.F. Marcoccia and I.G. Csizmadia, J. Am. Chem. Sot., 113 (1991) 5256-6265. (b) M.A. McAllister, A. Perczel, P. Csaszar, W. Viviani, J.-L. Rivail and I.G. Csizmadia, J. Mol. Struct. (Theochem), 288 (1993) 161-179.

[2] A. Perczel, M. Kajtar, J.F. Marcoccia and I.G. Csizmadia, J. Mol. Struct. (Theochem), 232 (1991) 291.

[3] (a) S.S. Zimmerman and H.A. Scheraga, Biopolymers, 16 (1977) 811. (b) S.S. Zimmerman and H.A. Scheraga, Biopolymers, 17 (1978) 1849. (c) S.S. Zimmerman and H.A. Scheraga, Biopolymers, 17 (1978) 1871. (d) S.S. Zimmerman and H.A. Scheraga, Biopolymers, 17 (1978) 1885.

[4] A. Perczel, W. Viviani and I.G. Csizmadia, Peptide conformational potential energy surfaces and their rele- vance to protein folding; in J. Bertran (Pd.), Molecular Aspects of Biotechnology; Computational Models and Theories, Kluwer, Dordrecht 1992, pp. 39-82.

[5] Table 2 of Ref. 2 specifies the disappearance of 7 minima but one of the seven is a typographical error

(i.e. "iL'YD #yLaD). [6] A.M. Sapse, Tetrahedron, 44 (1988) 999. [7] M.A. McAllister, A. Perczel, P. Csaszar and I.G.

Csizmadia, J. Mol. Struct. (Theochem), 288 (1993) 181-198.

[8] (a) A. Perczel, M.A. McAllister, P. Csaszar and I.G. Csizmadia, J. Am. Chem. Sot., 115 (1993) 4849. (b) A. Perczel, M.A. McAllister, P. Csaszar and LG. Csizmadia, Can. J. Chem., in press.

[9] W. Viviani, J.L. Rivail, A. Perczel and I.G. Csizmadia, J. Am. Chem. Sot., 115 (1993) 8321.

[lo] M. Vasquez, G. Nemethy and H.A. Scheraga, Macro- molecules, 16 (1983) 1043.

[l l] M. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, K. Raghavachari, M.A. Robb, J.S. Brinkley, C. Gonzalez, D.J. DeFrees, D.J. Fox, J.J.P. Stewart, S. Topiol and J.A. Pople, GAUSSIAN

90, revision f version, Gaussian Inc., Pittsburgh, PA, 1990.


[12] J.S. Binkley, J.A. Pople and W.J. Hehre, J. Am. Chem. sot., 102 (1980) 939.

[13] IUPAC-IUB Commission on Biochemical Nomencla- ture Biochemistry, 9 (1963) 95.

[14] M. Levitt, J. Mol. Biol., 104 (1976) 59-107.

7. Appendix

The ECEPP/2 results obtained for the AC-L-Ala-L- Ala-L-Ala-NHMe tripeptide diamide conformations are summarized in Table 1A. Column 1 contains the sequence numbers of the conformers in their strict alphabetical listing, based on the Latin alphabet. The conformations listed in column 2 are labeled according to the conventions outlined in Refs. l(b) and 7. In the cases where geometry optimization converged to a conformation different from the initial one, both conformations are listed, the final one is below the initial one. Column 3 contains the relative energies of the optimized conformers with respect to the global minimum, conformation aL.aL.aL or oLoLoL (No. 92) with an ECEPPj2 total energy of -4.53 kcal mol-‘, at its optimized geometry. The integers listed in column 4 refer to the indices of the conformers after sorting by total energy in ascending order. Such an index has not been assigned to conformers not found with our optimization procedure. Instead, in these cases asterisks are printed in this column. Conformers to which more than one initial conformation converged are counted only once. The index of the conformer with the highest relative ECEPP/2 total energy of +24.89 kcalmol-’ is 636 (gDgDgD, i.e. ~o~o-m). Definitions of the geometry parameters (r$i , &, . . .) are listed in column 5 and thereafter are given in Refs. 1 and 7. As noted in the body of this paper attempt has been made to optimize all 729 legitimate conformers. All optimizations have been started with torsional angles obtained from fully relaxed ab initio gradient optimizations on monopeptides. Most of the 729 initial conformations converged to a minimum close to the initial geometry but in 108 cases the structure after optimization was considerably different from the initial ones. In these cases, to assure that the change in conformation during optimization is not a consequence of the wrong choice of the

starting geometry, the initial 4 and $ values (one of them or both, as required) have been changed by 5”, in a direction opposite to the shift observed during optimization. This procedure has been repeated until a new initial geometry was reached that was used before for the optimization of an adjacent conformation. Alternatively, the step- by-step modifications lead to an obviously different conformer, showing that we stepped over a “wall” between the adjacent catchment regions. This systematic adjustment of the initial geometries led to the reduction of the number of “nonexistent” conformers from 108 to 93. These “nonexistent” or “aunnihilated” conformers are denoted by an asterisk beside their No. in column 1 of Table 1A and, as mentioned above, no index has been assigned to them. To facilitate the identi- fication of the “aunnihilated” conformations we list them here, together with the conformations to which they converged.

489 eLaDbL --) gLaDbL 491 eLaDdL -+ gLaDdL 492 eLaDeD -+ gLaDeD 493 eLaDeL --) gLaDeL 494 eLaDgD --) gLaDgD 495 eLaDgL -+ gLaDgL 496 eLaLaD -+ gLaLad 497 eLaLaL --) gLaLaL 502 eLaLeL + gLaLgL 514 eLdDaD -+ gLdDaD 515 eLdDaL -+ gLdDaL 516 eLdDbL -+ gLdDbL 517 eLDdD --) gLdDdD 518 eLdDdL -+ gLdDdL 5 19 eLdDeD --) gLdDeD 520 eLdDeL -+ gLdDgD 521 eLdDgD -+ gLdDgD 522 eLdDgL --) gLdDgL 523 eLdLaD + gLdLaD 529 eLdLeL --f gLdLeL 530 eLdLgD + gLdLgD 531 eLdLgL --) gLdLgL 532 eLeDaD + gLeDaD 533 eLeDaL + gLeDaL 534 eLeDbL -+ gLeDbL 535 eLeDdD -+ gLeDdD 536 eLeDdL -+ gLeDdL

M. Cheung et al.IJ. Mol. Struct. (Theochem) 309 (1994) 151-224 163

537 eLeDeD --) gLeDeD 538 eLeDeL -+ gLeDgL 539 eLeDgD + gLeDgD 540 eLeDgL ---) gLeDgL 541 eLeLaD -+ eLgLaD 544 eLeLdD ---) eLgLdD 546 eLeLeD + gLgLeD 550 eLgDaD --) gLgDztD 553 eLgDdD + gLgDdD 557 eLgDgD --+ gLgDgD 558 eLgDgL -+ gLgDgL 598 gDdDdD + gDaLdD 619 gDeDeL --) gDeDgL 622 gDeLaD --) gDgLaD 625 gDeLdD -+ gDgLdD 627 gDeLeD --) gDgLeD 652 gLaDdD --) eLaDdD 700 gLeDeL --) eLaDdD 706 gLeLdD -+ gLgLdD 708 gLeLeD -+ gLgLeD 721 gLgLaD 3 gLeLaD

16 aDaLeL --+ aDaLgL 52 aDeDeL + aDeDgL 55 aDeLaD -+ aDgLaD 58 aDeLdD + aDgLdD 59 aDeLdL --) aDgLdL 60 aDeLeD + aDgLeD

121 aLdLdD -+ aLgLdD 133 aLeDeL + aLeDgL 136 aLeLaD -+ aLgLaD 137 aLeLaL + aLgLaL 138 aLeLbL --) aLgLbL 139 aLeLdD --+ aLgLdD

140 aLeLdL --t aLgLdL 141 aLeLeD + aLgLeD 142 aLeLeL --f aLgLeL 144 aLeLgL 4 aLgLgL 178 bLaLeL --t bLaLgL 214 bLeDeL + bLeDgL 217 bLeLaD -+ bLgLaD 220 bLeLdD + bLgLdD 222 bLeLeD + bLgLeD 228 bLgDbL + dLgDeL 280 dDdLaD + dDgLaD 295 dDeDeL -+ dDeDgL 298 dDeLaD -+ dDgLaD 301 dDeLdD + dDgLdD 303 dDeLeD + dDgLeD 353 dLdDaL -+ gLdDaL 356 dLdDdL + gLdDdL 376 dLeDeL -+ dLeDgL 379 dLeLaD -+ dLgLaD 382 dLeLdD -+ dLgLdD 384 dLeLeD -+ dLgLeD 442 eDdLaD ---) eDgLaD 445 eDdLdD ---) eDgLdD 446 eDdLdL + eDgLdL 457 eDeDeL + eDeDgL 461 eDeLaL -+ eDgLaL 462 eDeLbL + eDgLbL 463 eDeLdD -+ eDgLdD 464 eDeLdL + eDgLdL 465 eDeLeD + eDgLeD 466 eDeLeL -+ eDgLeL 468 eDeLgL -+ eDgLgL 488 eLaDaL + gLaDaL

164

Table 1A

Summary .of ECEPP/2 results for Ac-Ala-Ala-Ala-me

00 No. Confor- Rel. Index 41 Tl dl

mation energy 42 r2 d2

43

1 aDaDaD 4.45 47 54.25 47.76 179.70 54.65 48.49 179.46 55.11 47.96 -179.06

2 aDaDaL 7.03 235 58.00 53.81

-77.61

3 aDaDbL 6.00 144 55.77 ,55.00

-154.38

4 aDaDdD 4.22 34 56.60 53.25

-i53.02

5 aDaDdL 5.91 135 56.94 54.66

-155.05

6 aDaDeD 11.77 472 57.20 55.62 65.39

7 aDaDeL 7.25 257 57.62 54.03

-77.19

8 aDaDgD 12.14 494 55.96 51.98 77.18

9

10

11

aDaDgL 6.38 184 57.71 53.71

-78.57

aDaLaD 8.92 325 54.69 -72.76 54.90

aDaLaL 6.08 155 54.31 -70.36 -69.70

175.88 30.99 177.11 38.51 176.42

-35.66 -179.94

178.92 41.00 177.91 41.44 178.92

164.43 179.56

177.89 35.94 177.51 44.62 178.29

-59.40 179.94

177.37 36.07 178.65 36.12 179.61 40.45 -178.39

177.02 35.52 179.37 40.76 175.29

-177.21 178.20

176.46 32.27 176.78 39.99 175.84

146.62 -179.51

177.93 38.09 -179.10 47.13 -179.52

-62.13 177.32

176.22 31.79 176.95 40.23 177.05 77.03 178.82

179.45 43.96 -179.37

-35.01 179.07 44.83 -179.55

179.65 45.82 -177.82

-28.26 179.20 -31.97 179.77

-51.71 4.99 -51.28 4.99

-70.69 5.60 138.48 7.99

-60.04 5.22 94.29 8.09

-65.80 5.46 64.42 6.50

-65.53 5.32 86.88 6.82

-62.57 5.30 -18.02 7.29

-69.17 5.58 173.41 8.99

-62.59 5.25 -63.99 5.43

-69.99 5.59 174.35 8.55

151.61 8.19 -159.25 8.33

158.43 8.22 57.48 5.12

165

Table lA (continued)

00 NO. Confor- Rel. Index 41 rl dl


43

12

13

14

15

aDaLbL

aDaLdD

aDaLdL

aDaLeD

16 * aDaLeL

17

18

19

20

21

22

23

aDaLgL

aDaLgD

aDaLgL

aDbLaD

aDbLaL

aDbLbL

aDbLdD

aDbLdL

179.49 6.77 214 54.75 44.24 179.87 151.62 8.16

-73.61 -31.08 178.58 2.02 6.73 -153.05 157.64 -179.86

179.45 8.47 312 54.71 43.91 -179.91 150.12 8.16

-74.43 -32.25 179.64 -39.88 5.77 -157.49 -57.24 178.74

179.55 6.06 151 54.53 45.17 -178.26 163.61 8.22

-63.61 -33.23 175.40 33.82 4.43 -112.35 42.11 179.56

179.55 11.18 443 54.72 44.39 -179.29 152.63 8.20

-72.33 -34.51 178.95 -177.05 9.08 63.63 -174.30 177.77

179.52 54.52 45.08 -179.88 156.40 8.24

5.90 *** -67.66 -39.29 178.01 67.98 5.84 -81.37 72.87 -179.73

179.46 13.61 551 54.66 44.19 -179.25 152.96 8.19

-72.06 -35.71 176.48 -173.26 8.52 77.89 -64.30 179.96

179.52 5.90 134 54.52 45.08 -179.88 156.39 8.24

-67.67 -39.27 178.02 68.00 5.84 -81.36 72.87 -179.74

179.67 8.26 303 54.36 44.42 -170.38 99.91 8.14

-155.16 158.44 179.66 30.11 6.97 54.4s 46.59 -179.68

179.63 6.61 202 54.34 44.18 -178.33 97.61 8.10

-156.30 159.85 179.49 -121.20 8.65 -72.75 -35.55 179.84

179.67 6.81 222 54.42 44.40 -178.55 98.48 8.12

-155.91 159.45 179.72 -172.54 10.75 -154.53 157.79 -179.92

179.69 7.78 289 54.32 44.67 -178.40 99.89 8.14

-155.31 158.94 -179.93 146.66 9.91 -168.06 -57.43 178.98

179.61 7.13 245 54.35 44.29 -178.42 97.59 8.10

-156.18 159.85 178.93 -170.92 9.74 -150.03 44.27 -179.84

166

Table 1A (continued)

00 No. Confor- Rel. Index 41 rl dl


63

24 aDbLeD

25 aDbLeL

26 aDbLgD

27 aDbLgL

28 aDdDaD

29 aDdDaL

30 aDdDbL

31 aDdDdD

32 aDdDdL

33

34

35

aDdDaD

aDdDeL

aDdDgD

179.70 10.86 420 54.43 44.30 -178.70 98.56 8.11

-156.39 157.17 179.20 10.94 8.76 63.52 -175.60 177.97

179.74 7.06 237 54.41 44.56 -178.49 99.05 8.13

-155.51 159.39 179.45 -90.28 9.41 -74.86 145.34 -179.41

179.62 13.41 547 54.40 44.04 -178.56 97.46 8.10

-155.73 159.03 177.02 18.42 7.10 77.76 -64.15 179.80

6.11 156 54.39 -156.15 -80.19

9.02 332 54.60 -161.87

55.03

7.53 275 54.99 -162.46 -75.04

7.02 233 54.95 -163.13 -152.35

7.91 293 55.31 -166.04 -156.45

7.46 270 55.43 -164.13 -150.36

11.72 465 54.62 -160.95

63.89

7.29 261 54.95 -162.43 -77.06

14.06 561 54.52 -160.84

179.65 43.98 -178.45

158.71 -179.25 75.63 179.05

179.56 41.02 -177.99

-56.83 178.77 45.20 -179.61

179.76 38.65 -178.38

-57.33 178.57 -38.59 179.50

-179.88 38.95 -177.34

-55.27 177.83 160.42 179.91

-179.75 36.32 -176.81

-55.10 178.15 -56.93 178.39

179.92 36.68 -178.03

-55.89 176.91 42.51 -179.17

179.71 41.62 -178.21

-56.91 178.48 -175.11 177.88

179.72 39.87 -178.06

-56.54 177.28 146.28 -179.45

179.63 41.64 -177.99

-55.57 175.26

98.59 8.11 -95.03 8.47

54.48 6.00 -163.78 8.86

51.33 5.88 39.08 5.82

52.09 5.85 -5.08 8.10

46.78 5.64 -43.54 7.04

48.59 5.73 -7.97 6.03

55.93 6.06 177.68 9.85

53.15 5.92 71.14 7.98

57.19 6.04 -176.69 9.04

78.59 -63.86 179.74

167


00 No. confor- Rel. Index 41 +l dl

mation energy r2 d2

179.70 40.45 -177.91

-56.94 179.21 77.12 178.77

179.75 41.93 -179.15 46.95 -178.67 45.77 -179.25

179.64 44.57 -178.96 44.67 -179.60

-34.83 180.00

36 aDdDgL 6.64

37 aDdLaD 8.97

38 aDdLaL 7.49

39 aDdLbL 7.23

40 aDdLdD 8.50

41 aDdLd.L 7.68

42 aDdLeD 11.16

43 aDdLeL 7.89

44 aDdLgD 13.78

45 aDdLgL 6.78

46 aDsDaD 13.88

47 aDeDaL 11.76

205 54.72 -161.67 -79.12

54.07 5.99 71.29 6.99

329 54.65 -153.90

54.15

96.54 7.21 -76.59 6.56

272 54.34 -150.33 -73.73

102.31 7.40 126.37 8.20

179.60 253 54.49 43.99 -179.63

-151.52 41.96 -179.38 -156.08 156.36 -179.84

179.64 315 54.40 44.15 -179.23

-151.15 44.87 -179.19 -158.60 -57.18 178.89

179.61 285 54.40 44.20 -179.10

-150.53 44.01 -179.99 -151.58 46.06 -179.93

99.21 7.29 72.89 8.49

100.86 7.35 36.31 6.55

101.59 7.37 75.83 7.28

179.78 441 54.50 44.18 -178.83

-152.71 51.30 -178.99 63.24 -174.34 177.79

179.63 292 54.43 44.30 -179.32

-152.22 44.61 -179.44 -76.06 141.73 -179.38

101.48 7.41 -90.91 a.39

99.85 159.20

7.33 9.47

556 54.53 -153.24

76.57

179.60 43.01 -179.10 46.05 179.64

-64.50 179.81

179.58 44.22 -179.21 43.61 -178.21 75.50 178.98

-178.95 51.09 177.21

-173.24 175.91 43.40 -179.32

98.48 7.29 -90.97 7.21

217 54.39 -151.81 -80.81

99.60 7.30 154.25 8.88

558 55.85 64.35 56.15

-69.95 7.11 92.36 7.68

-178.73 470 55.11 58.81 178.68

63.56 -166.99 177.14 -66.15 -35.36 178.10

-64.07 6.99 -48.12 6.25

168



mation energy r2 d2

48

49

50

51

aDeDbL

aDeDdD

aDeDdL

52 * aDeDeL aDeDgL

53 aDeDgD

54 aDeDgL

55 * aDeLaD aDgLaD

56

57

aDeLaL

aDeLbL

58 * aDeLdD aDgLdD

59 * aDeLdL aDgLdL

-179.03 12.03 485 55.85 52.14 176.97 -68.67 7.11

64.52 -173.27 176.89 -109.88 9.83 -153.80 156.44 -179.86

-179.19 13.57 550 56.06 50.06 176.71 -69.99 7.13

64.74 -174.21 177.58 -152.24 9.73 -157.81 -57.43 178.95

-178.95 12.34 505 55.59 54.21 177.49 -67.77 7.08

64.28 -170.67 176.09 -104.39 8.59 -146.89 46.76 179.97

-178.54 15.94 587 55.31 58.22 178.63 -63.12 6.98

64.09 -171.26 175.92 75.37 8.73 64.68 -174.03 177.59

-178.56 54.30 65.84 -178.03 -58.18 6.79

10.21 *** 61.89 -164.39 173.90 -25.06 5.91 -76.39 73.33 -179.76

-179.00 17.78 615 55.72 50.84 177.80 -72.10 7.12

63.42 -172.91 171.72 79.50 7.52 79.73

10.21 386 54.30 61.89

-76.40

54.31 6.36 *** -63.65

54.46

7.43 267 54.53 -76.53 -73.73

7.38 264 54.64 -74.17

-154.77

54.28 6.38 *** -77.67

-159.54

54.32 6.28 *** -80.15

-151.77

-64.07 -179.83

-178.55 65.82 -178.04 -58.20 6.79

-164.40 173.90 -25.08 5.91 73.32 -179.76

179.56 46.10 -179.50 -160.78 8.62

110.39 -175.52 -17.13 4.47 40.85 179.68

179.47 44.57 -179.27 -176.27 8.92

138.57 -179.91 -148.72 8.83 -34.99 179.95

179.53 44.71 -179.43 -175.02 8.93

143.94 -178.86 166.73 10.19 159.04 179.99

179.66 46.14 -178.36 -176.48 8.52 76.15 -179.53 61.27 6.65

-55.85 178.76

179.58 45.36 -177.99 -179.36 8.53 74.09 178.67 97.73 7.55 42.00 -179.51

169


00 No. Confor- Rel.' Index 41 Tl dl

mation energy s2 d2

179.61 60 * aDeLeD 54.50 45.26 -178.94 -179.46 8.53

aDgLeD

aDeLeL

10.08

7.61

*** -79.58 75.78 179.71 -71.65 63.70 -175.56 177.98

7.39

179.54 282 54.61 44.79 -179.34 -176.70

-75.75 144.99 -179.88 -109.23 .-74.80 145.76 -179.45

61

62 aDeLgD 13.44

63 @eLgL 6.75

64 aDgDaD 13.65

65 aDgDaL 9.90

66 aDgDbL 11.81

67 aDgDdD 11.64

68 aDgDdL 9.01

69 aDgDeD 16.16

70

71

aDgDeL 12.20

aDgDgD 18.58

8.95 9.12

179.52 548 54.42 45.52 -179.80 -167.22 8.88

5.28 -66.90 140.89 -177.16 -1.24 75.61 -63.22 177.76

179.50 213 54.57 44.59 -179.26 -175.94

-75.46 143.36 -178.45 -114.50 -80.17 76.03 178.87

8.93 8.42

-179.04 553 53.54 60.80, 175.94 -52.66

79.57 -61.89 -179.13 -152.95 55.52 45.91 -179.67

5.39 8.31

179.03 365 55.17 47.11 170.21 -70.27

80.98 -64.73 -172.35 59.18 -67.50 -44.72 -177.88

6.15 5.89

179.97 474 54.29 46.71 -176.63 -63.42

75.14 -62.61 175.28 4.88 -151.90 141.91 -178.63

5.31 6.35

-179.28 460 53.13 58.44 179.64 -53.56

77.94 -61.64 178.93 -31.48 -151.01 -55.17 176.52

179.26 331 ., 54.82 42.39 178.12 -72.63

76.19 -66.75 -177.68 -9.16 -158.08 45.48 -179.61

-179.11 593 53.45 58.46 178.18 -54.24

78.25 -62.39 179.41 -172.03 64.74 -176.59 178.21

5.25 5.52

5.91 5.08

5.32 9.13

179.88 496 54.49 69.21 176.98 -42.40

79.45 -59.55 176.73 86.98 -66.21 158.81 179.99

-179.29 625 53.34 53.69 -179.77 -56.59

77.05 -60.89 173.47 -169.05 79.50 -63.46 179.66

5.11 7.48

5.18 8.49

170



mation energy r2 d2

72

73

74

75

76

77

78

79

80

81

82

83

aDgDgL 179.11

10.72 412 54.77 41.70 -179.64 -72.60 5.87 75.72 -66.74 -175.46 71.48 6.21

-84.68 70.76 179.17

179.56 aDgLaD 6.36 180 54.32 46.08 -179.50 -160.81 8.62

-63.66 110.39 -175.51 -17.13 4.47

aDgLaL

54.46 40.86 179.68

179.60 5.96 140 54.32 45.43 -177.90 -179.23 8.53

-80.10 74.37 179.20 148.34 8.39 -74.79 -35.55 -179.94

aDgLbL 179.56

6.67 208 54.56 44.63 -178.46 -179.78 8.54 -79.91 76.52 179.27 102.95 8.61

-153.97

aDgLdD 6.38 185 54.28 -77.66

-159.55

aDgLdL 6.28 172 54.32 -80.15

-151.77

aDgLeD 10.08 377 54.49 -79.58 75.77 179.72 -71.66 7.39 63.69 -175.54 177.98

aDgLeL 179.62

6.72 210 54.50 45.11 -178.29 -178.48 8.54 -79.27 76.93 179.01 -174.94 9.26 -74.20 145.72 -179.44

aDgLgD 12.77 521 54.42 44.92 -178.57 -178.06 8.56 -78.98 77.55 176.73 -65.94 6.00

mgLgL

aLaDaD

aLaDaL

78.01 -63.83 179.55

179.56 5.68 118 54.43 44.93 -178.13 -179.71 8.52

-79.91 75.35 -179.52 179.49 8.78 -80.17 75.41 179.04

-179.75 6.83 223 -71.54 -34.59 177.67 -159.90 8.25

56.43 36.85 178.65 -64.37 5.35 54.28 40.25 179.02

-179.73 7.24 255 -71.87 -34.40 -179.98 -158.91 8.25

54.78 42.71 -178.63 148.25 8.17 -75.29 -34.11 180.00

156.97 -179.88

179.67 46.11 -178.36 -176.50 8.62 76.14 -179.52 61.26 6.65

-55.85 178.76

179.59 45.38 -177.99 -179.34 8.53 74.08 178.66 97.72 7.55 42.00 -179.51

179.62 45.27 -178.93 -179.46 8.53

179.54

171


00 No. Confor- Rel. Index 41 Zl dl

mation energy r2 d2

84 aLaDbL 6.11

85 aLaDdD 7.22

86 aLaDdL 7.06

87 aLaDeD 11.75

88 aLaDeL 7.05

89 aLaDgD 12.02

90

91

92

93

94

95

aLaDgL 6.04

aLaLaD

aLaLaL

aLElLbL

aLaLdD

aLaLdL

5.44

0.00

2.88

4.33

1.95

157 -72.21 54.43

-157.18

252 -71.87 54.65

-161.22

238 -71.89 54.33

-152.45

469 -72.99 54.97 64.66

236 -72.11 54.67

-77.86

483 -72.03 52.88 75.31

149 -71.84 54.58

-80.86

106 -69.59 -67.74 54.86

1 -70.02 -69.25 -73.59

5 -72.43 -72.48

-156.39

43 -74.33 -67.99

-161.21

3 -67.97

-179.77 -34.83 -179.08 -159.46 41.47 -177.80 94.97 157.79 -179.94

-179.78 -34.97 179.90 -160.23 40.84 -177.83 54.70 -57.26 179.03

-179.72 -34.34 -179.57 -158.93 43.40 -178.21 100.50 48.37 179.99

-179.74 -33.57 -177.30 -152.83 59.76 179.36 -60.17

-171.91 177.46

-179.79 -34.85 -179.95 -159.40 42.71 -178.73 -179.53 141.75 -179.43

-179.69 -34.32 -178.28 -158.16 51.09 -176.26 -60.45

-63.73 178.56

-179.73 -34.63 -179.94 -159.42 43.15 -177.49 178.39 76.14 178.79

-178.13 -29.39 179.00 57.93 -33.28 178.66 -157.51 45..58 -179.59

-179.44 -33.43 -179.36 53.14 5.04 -35.65 179.51 45.56 4.85 -39.89 178.32

-178.70 -38.49 179.44 43.38 4.85 -40.97 178.23 -3.06 6.39 127.41 -178.91

-178.36 -23.98 -178.85 62.42 -37.37 -177.80 -47.81 -58.40 -178.80

-177.67 -28.85 -179.92 65.08

8.23 7.99

8.24 6.02

8.25 7.37

8.35 6.92

8.26 8.94

8.28 5.26

8.25 8.56

5.10 8.25

5.42 6.08

5.31 -62.62 -30.55 177.91 34.05 4.41

-114.37 36.42 -178.91

172


00 No. Confor- Rel. Index 41

;z' :: Tl dl

mation energy $3

r2 d2 93 03

96

97

98

99

100

101

102

103

104

105

106

107

aLaLeD

aLaLeL

aLaLgD

aLaLgL

aLbLaD

aLbLaL

aLbLbL

aLbLdD

aLbLdL

aLbLeD

aLbLeL

aLbLgD

7.62

4.60

10.39

2.56

5.71

5.26

5.26

6.14

5.72

9.45

5.47

11.28

283 -69.59 -69.90 63.78

53 -73.58 -69.14 -78.24

396 -68.84 -71.14 78.40

4 -68.08 -67.81 -84.77

121 -70.33 -145.45

53.32

92 -72.50 -154.30 -73.28

93 -72.74 -153.58 -154.72

159 -72.02 -152.97 -158.71

122 -72.41 -154.01 -150.55

347 -72.88 -154.45

63.09

109 -72.86 -153.53 -74.57

448 -70.73 -148.60

-179.32 -34.86 178.50 50.00 -35.76 177.78 -178.86

-174.48 177.76

-178.93 -25.49 178.86 59.80 -33.59 179.49 77.72 146.44 -179.40

-179.77 -37.01 177.87 46.53 -37.47 175.00 -175.35 -64.31 -179.94

-179.38 -35.09 178.30 50.43 -39.40 179.87 64.52 67.24 -178.36

-179.54 -30.58 176.24 15.05 142.84 -176.91 7.86 43.50 -179.29

179.84 -33.55 178.85 -1.56 156.65 179.74 -127.53 -35.85 179.92

179.75 -32.69 178.78 -0.00 157.24 -179.78 -177.68 158.68 -179.98

179.82 -33.09 178.51 1.27 154.82 -179.52 139.05 -57.47 179.08

179.80 -33.26 178.70 -1.20 156.76 179.33 -177.10 44.22 -179.81

179.18 -34.42 178.13 -0.66 151.08 180.00 1.93

-176.00 178.01

179.81 -32.82 179.00 -0.43 157.78 179.64 -93.81 146.40 -179.46

179.29 -30.37 176.31 9.31 151.05 -178.90 5.47

4.85 9.03

5.19 7.08

4.71 8.50

4.90 5.67

6.30 6.18

6.75 8.75

6,73 10.74

6.68 9.82

6.74 9.76

6.66 8.60

6.76 9.45

6.45 6.62

76.06 -63.89 178.72

173




43

108

109

110

111

112

113

114

115

116

117

118

119

aLbLgL

aLdDaD

aLdDaL

aLdDbL

aLdDdD

aLdDdL

aLdDeD

aLdDeL

aLdDgD

aLdDgL

aLdLaD

aLdLaL

4.67

8.02

6.92

5.87

7.56

6.38

10.43

5.92

12.79

4.71

5.23

3.77

57 -72.60 -153.66 -79.96

296 -73.32 -156.84

55.46

227 -73.67 -160.04 -65.15

132 -76.32 -151.20 -146.73

179.83 -32.69 178.91 0.37 156.96 -178.98 -98.51 76.22 178.88

179.68 -30.80 179.42 -37.71 -56.65 177.36 -166.82 44.81 -179.59

-177.69 -32.46 -176.13 -41.99 -57.32 -175.30 52.40 -44.07 -179.31

179.15 -22.87 179.12 -23.17 -53.77 173.89 -2.98 157.91 -179.64

179.56

6.72 8.52

5.62 8.89

5.99 6.35

5.11 7.83

278 -73.93 -29.71 179.73 -36.53 5.58 -156.95 -56.18 177.36 -49.17 7.19 -156.44 -57.94 179.05

-179.33 186 -74.31 -33.97 -179.66 -40.71 5.76

-157.86 -55.26 176.17 -5.02 5.93 -145.46 43.24 -179.84

179.68 398 -73.78 -29.78 179.54 -35.42 5.55

-155.73 -56.45 177.10 174.61 9.83 64.31 -174.67 177.79

-179.76 136 -73.13 -35.06 179.14 -43.01 5.82

-157.99 -57.16 176.31 66.11 7.78 -80.00 140.37 -179.22

,525 -72.96 -154.72

79.65

60 -74.01 -151.65 -78.02

87 -63.39 -109.08

55.12

179.50 -29.49 178.84 -33.24 5.37 -54.99 172.50 179.72 9.06 -63.76 179.91

179.92 -26.20 178.53 -28.14 5.30 -56.28 176.33 66.45 6.73 77.17 178.74

-175.97 -33.80 178.74 37.02 4.61 37.31 178.72 -91.96 6.71 42.36 179.62

-177.12 18 -67.29 -33.46 -177.60 35.80 4.75

-112.49 33.26 176.98 106.58 7.35 -76.26 -35.46 -179.93

174



mation energy +2 d2

120 aLdLbL

121 * aLdLdD

122 aLdLdL

123 aLdLeD

124 aLdLeL

125 aLdLgD

126 aLdLgL

127 aLeDaD

128

129

130

131

aLeDaL

aLeDbL

aLeDdD

aLeDdL

aLgLdD

4.31 41 -71.46 -147.63 -156.89

-65.67 1.91 *** -94.84

-163.70

3.03 9 -63.81 -111.20 -156.94

7.25 258 -62.40 -111.35

63.65

4.96 70 -68.06 -118.41 -72.30

10.16 382 -62.37 -112.53

77.25

3.93 23 -68.33 -116.35 -79.33

-179.39 -32.54 177.70 40.42 -179.01

156.46 -179.86

-179.48 -44.74 179.09 55.96 -177.95

-55.44 178.75

-177.06 -35.38 179.11 31.28 -179.68 42.90 -178.57

-179.38 -35.73 173.12 45.68 -177.77

-176.79 178.36

-177.83 -31.78 178.82 44.96 177.62

145.93 -179.44

-178.60 -34.83 174.04 45.38 178.91

-63.57 179.00

-177.36 -32.13 -179.49 41.25 178.60 75.66 179.10

-179.64

-0.03 4.54 69.32 8.35

45.92 5.00 37.93 5.85

31.29 4.44 53.07 6.01

31.16 4.25 -98.43 7.97

32.75 4.69 154.82 9.17

32.33 4.36 -96.25 6.98

34.09 4.74 146.50 8.52

11.00 431 -71.43 -34.80 179.46 -178.63 63.08 -173.06 176.05 92.11 55.98 45.57 -179.67

-179.64 8.73 320 -71.03 -35.51 179.42 179.37

62.43 -170.22 176.83 -54.37 -67.93 -36.13 178.73

-179.73 9.30 340 -71.77 -35.13 179.21 -178.27

63.30 -173.99 176.98 -111.48 -153.83 156.28 -179.83

-179.64 10.67 409 -71.52 -34.69 179.24 -177.32

63.54 -174.07 177.76 -152.27 -157.21 -57.40 178.87

-179.64 9.45 348 -71.16 -35.39 179.28 -179.88

62.95 -171.81 176.07 -107.21 -147.10 45.05 -179.95

9.04 7.68

9.04 6.46

9.05 9.83

9.04 9.71

9.04 8.63

175



mation energy r2 d2

132 aLeDeD

133 * aLeDeL aLeDgL

134 aLeDgD

135 aLeDgL

136 * aLeLaD aLgLaD

137 * aLeLaL aLgLaL

138 * aLeLbL aLgLbL

139 * aLeLdD aLgLdD

140 * aLeLdL aLgLdL

141 * aLeLeD aLgLeD

142 * aLeLeL aLgLeL

143 aLeLgD

-179.72 13.18 538 -71.74 -35.30 179.46 -179.04 9.05

63.01 -173.32 176.09 73.24 8.69 64.69 -175.10 177.85

-179.69 -71.41 -35.26 179.10 179.97 9.04

8.07 *** 62.38 -172.42 176.53 -34.39 6.32 -79.36 73.03 179.95

-179.67 15.57 582 -71.39 -35.14 179.19 178.10 9.03

62.40 -171.92 171.21 80.27 7.52 80.17 -63.69 -179.98

-179.68 8.07 298 -71.42 -35.25 179.10 179.97 9.04

62.37 -172.41 176.52 -34.38 6.32 -79.36 73.04 179.95

-75.86 4.21 *** -63.57

55.47

-67.28 3.71 *** -82.80

-76.46

-69.84 4.07 *** -79.98

-152.57

-65.66 1.91 *** -94.87

-163.69

-69.20 3.94 *** -81.32

-149.84

-67.94 7.28 *** -86.70

62.47

-67.26 4.26 *** -81.35

-76.88

10.77 414 -69.65 -71.67

179.39 -33.60 -178.83 110.70 .-177.12 39.67 178.87

179.88 -41.80 178.89 68.76 -178.84

-35.68 -179.91

179.71 -38.03 178.71 75.23 -179.54

159.49 179.96

-179.48 -44.74 179.10 55.94 -177.95

-55.44 178.75

179.72 -39.25 179.49 71.93 179.31 40.19 -179.41

179.75 -46.93 177.19 64.30 -175.25

178.89 179.09

179.89 -41.13 178.16 71.20 -178.58

147.38 -179.49

179.36 -39.26 177.33 133.18 -178.43

95.94 7.25 -17.27 4.57

63.63 5.65 143.23 8.27

71.15 5.98 103.38 8.55

45.89 5.00 37.92 5.85

68.86 5.90 97.86 7.49

51.98 5.17 -76.58 7.28

65.61 5.71 179.49 9.18

78.79 6.94 -9.97 5.26

76.11 -63.95 179.33

176


00 No. Conf or- Rel. Index 41 +l dl

mation energy f:

t2 d2

179.96 144 * aLeLgL -67.56 -40.13 178.51 66.50 5.74

aLaLaL 3.32 *** -al.43 70.97 -177.72 176.55 a.72

145 aLgDaD 12.83

146 aLgDaL 10.46

147 aLgDbL 11.74

148 aLgDdD 11.44

149 aLgDdL 10.98

150 aLg?eD 15.77

151 aLgDeL 11.04

152 &gDgD la.30

153

154

155

&gDgL 10.56

aLgLaD

aLgLaL

2.91

3.71

-80.93

528 -70.99 77.29 55.10

400 -71.40 78.09

-75.76

468 -72.17 77.43

-148.99

453 -71.36 77.04

-153.74

427 -70.90 77.96

-154.07

586 -71.67 77.06 63.62

434 -71.66 75.95

-75.47

621 -71.18 77.47 78.95

403 -71.39 76.11

-79.35

6 -68.51 -82.35 54.08

17 -67.29 -82.79 -76.46

75.43 178.96

-179.69 -36.33 177.78 -173.19 -63.78 178.61 -157.38 45.93 -179.69

-179.69 -34.80 174.52 -174.15 -65.24 -179.50 46.20 -36.97 -179.92

-179.67 -34.09 179.04 -169.41 -62.23 177.35 4.60 159.56 -179.99

-179.69 -35.75 178.49 -171.91 -62.93 177.46 -37.11 -56.74 178.28

-179.74 -36.76 174.23 -176.41 -65.64 -179.54 -5.44 41.76 -179.33

-179.78 -36.13 177.99 -173.30 -64.30 178.93 -175.73 .175.68 177.97

-179.71 -35.99 -179.23 -171.25 -63.06 175.90 76.67 148.96 -179.54

-179.68 -35.76 177.51 -171.36 -62.21 174.49 -169.52 -63.63 179.63

-179.66 -35.75 -179.79 -172.07 -64.10 178.32 75.62 76.28 179.11

-178.50 -36.97 -178.33 71.81 70.43 176.48 -60.92 52.71 177.93

179.88 -41.79 178.89 63.65 68.78 -178.84 143.25

-35.68 -179.91

8.46 8.36

a.48 5.09

a.41 6.78

a.43 5.71

a.50 5.00

a.47 9.14

a.41 7.06

a.41 a.53

a.44 6.21

6.09 5.78

5.65 a.27

177


00 No. Confor- Rel. Index 41 +Cl dl


93

179.71 -38.00 178.70 75.23 -179.55

159.48 179.96

-179.48 -44.75 179.10 55.94 -177.95

-55.44 178.75

156 aLgLbL 4.07

157 aLgLdD 1.91

158 aLgLdL 3.94

159 aLgLeD 7.28

160 aLgLeL 4.26

161 aLgLgD 9.66

162 aLgLgL 3.32

163 bLaDaD 6.70

164 bLaDaL 7.24

165 bLaDbL 6.42

166 bLaDdD

167 bLaDdL

6.80

7.15

27 -69.83 -79.96

-152.56

71.18 5.98 103.40 8.55

2 -65.67 -94.84

-163.68

45.91 5.00 37.93 5.85

179.72 -39.24 179.48 71.95 179.30 40.19 -179.41

179.76 -46.93 177.19 64.30 -175.25

178.89 179.09

179.89 -41.14 178.16 71.20 -178.58

147.44 -179.49

-179.98 -37.34 178.20 77.08 175.92

-63.05 179.68

179.96 -40.15 178.51 70.95 -177.72 75.43 178.96

179.19 154.21 -177.47 48.04 -179.84 47.32 179.99

24 -69.19 -81.32

-149.84

68.88 5.90 97.87 7.49

260 -67.93 -86.71 62.47

51.97 5.17 -76.59 7.28

38 -67.27 -81.35 -76.89

65.60 5.71 179.47 9.18

353 -68.06 -78.80 78.77

73.77 6.11 -65.36 5.95

14 -67.56 -81.41 -80.93

66.49 5.74 176.54 8.72

209 -151.45 53.47 54.90

23.31 6.69 -51.84 4.92

179.66 153.82 -179.24 42.99 -178.51

-34.90 -179.96

179.46 153.98 -178.91 44.36 -177.51

158.80 179.98

178.93 136.23 -172.50 35.35 -174.41

-55.51 179.12

179.50 152.20 -178.66 43.92 -177.89

256 -153.02 54.10

-75.72

21.94 6.65 147.82 8.16

189 -153.86 53.50

-155.87

21.97 6.64 98.81 8.09

220 -143.40 52.73

-167.02

0.03 5.64 44.27 5.37

246 -153.14 53.40

19.65 6.58 100.27 7.33

-152.37 46.02 -179.81

178



;2' :: .X1 dl

mation energy z2 d2 $3 03

168

169

170

171

172

173

174

175

176

177

bLaDeD

bLaDeL

bLaDgD

bLaDgL

bLaLaD

bLaLaL

bLaLbL

bLaLdD

bLaLdL

bLaLeD

178 * bLaLeL bLaLgL 3.86

179 bLaLgD 11.78

11.53

7.16

12.11

6.23

6.96

4.01

4.50

5.94

3.91

9.20

458 -153.92 54.09 64.71

247 -153.43 54.05

-77.97

493 -153.02 51.71 75.29

167 -153.37 53.87

-81.08

229 -154.95 -70.85 54.94

25 -155.49 -69.95 -69.73

49 -154.89 -71.13

-152.60

139 -155.10 -72.09

-154.19

22 -155.89 -61.81

-111.83

336 -155.15 -70.68 63.67

-154.72 *** -66.04

-81.14

473 -154.89 -70.41

179.55 149.97 -176.20 21.87 6.81 56.74 178.99 -62.88 6.92

-173.14 177.72

179.64 154.71 -179.35 23.21 6.69 43.71 -178.67 -179.39 8.94

144.66 -179.46

179.16 151.41 -176.80 19.41 6.62 53.61 -175.83 -58.01 5.14

-63.47 178.31

179.59 154.03 -179.21 22.00 6.64 43.82 -177.25 178.77 8.55 75.98 178.82

179.77 157.73 179.01 -123.60 8.61 -36.16 178.53 -160.45 8.33 45.27 -179.59

179.79 158.05 -179.06 -120.04 8.51 -30.23 179.37 55.58 5.05 -32.86 179.85

179.82 159.53 178.73 -120.67 8.51 -32.60 178.03 1.39 6.65 156.87 -179.76

179.75 159.12 177.62 -121.76 8.48 -29.68 177.99 -34.56 5.46 -57.11 178.16

179.95 163.43 179.89 -105.61 -33.96 175.64 34.23 42.24 179.31

179.75 157.98 179.20 -122.96 -35.99 178.62 -178.48

-174.52 177.80

179.82 157.99 177.45 -119.84 -39.92 176.73 67.04 73.41 -179.70

179.78 158.01 179.21 -122.30 -36.52 175.97 -174.05

8.14 4.39

8.60 9.06

8.49 5.72

8.56 8.50

78.10 -64.26 179.96

179


00 No. Confor- Rel. Index 41 %l dl

mation energy 42 r2 d2 93

180 bLaLgL 3.86

181 bLbLaD 7.26

182 bLbLaL 5.73

183 bLbLbL 5.69

184 bLbLdD 6.77

185 bLbLdL 6.18

186 bLbLeD 9.76

187 bLbLeL 5.93

188 bLbLgD 12.33

189 bLbLgL 5.08

190

191

bLdDaD 8.18

bLdDaL 6.53

21 -154.72 -66.02 -81.14

259 -154.99 -153.44

54.31

123 -154.75 -154.62 -73.05

120 -154.88 -154.53 -154.54

215 -154.93 -154.08 -158.14

163 -154.75 -154.68 -150.31

359 -154.78 -154.72

63.41

138 -154.97 -154.34 -74.90

504 -154.85 -154.05

77.56

74 -154.77 -154.56 -80.03

301 -154.26 -158.39

55.04

196 -154.62 -156.06 -73.11

179.82 157.99 177.46 -119.81 8.49 -39.90 176.75 67.06 5.72 73.42 -179.70

179.76 158.80 179.67 -173.10 10.70 157.04 179.86 26.98 6.87 46.47 -179.58

179.78 158.62 179.84 -175.62 10.72 158.89 179.69 -123.97 8.70 -35.73 179.87

179.77 158.41 179.78 -175.80 10.72 159.12 179.79 -174.26 10.75 158.15 -179.95

179.76 158.52 179.83 -174.64 10.71 158.22 -179.96 144.53 9.89 -57.55 179.06

179.78 158.51 179.80 -176.19 10.72 159.22 179.12 -172.96 9.75

44.91 -179.88

179.78 158.83 179.54 -174.55 10.71 156.54 179.53 8.96 8.71

-175.48 177.93

179.76 158.41 179.83 -175.66 10.72 158.99 179.39 -92.04 9.43 145.96 -179.43

179.76 158.66 179.59 -175.38 10.72 158.02 177.44 15.79 7.02 -64.23 179.79

179.77 158.23 179.83 -175.36 10.71 158.39 -179.17 -96.31 8.48 76.13 178.92

179.83 157.56 -179.95 143.40 9.83 -57.30 178.56 -166.00 8.89 45.59 -179.62

179.82 159.31 179.26 148.12 9.87 -57.30 177.91 37.89 5.72 -38.03 179.37

180



mation energy 62 72 d2 43

192

193

194

19s

196

197

198

199

200

201

202

203

bLdDbL

bLdDdD

bLdDdL

bLdDeD

bLdDeL

bLdDgD

bLdDgL

bLdLaD

bLdLaL

bLdLbL

bLdLdD

bLdLdL

6.37

7.59

6.93

10.62

6.51

13.16

5.86

7.67

6.12

5.76

6.84

6.35

181 -154.78 -157.65 -153.55

281 -154.03 -158.72 -157.30

228 -154.42 -157.83 -148.99

407 -154.52 -158.03

63.90

194 -154.50 -157.99 -75.89

536 -154.50 -157.73

78.56

131 -154.56 -157.35 -79.45

284 -155.01 -149.91

54.42

158 -155.21 -147.58 -73.97

126 -154.92 -147.60 -156.29

224 -155.40 -145.64 -159.55

178 -155.14 -147.09 -151.80

179.76 157.96 -179.98 144.91 -56.99 178.42 -9.48 158.86 -179.96

179.85 157.43 -179.72 142.88 -57.19 178.80 -49.22 -57.60 178.93

179.80 157.53 179.96 144.37 -56.48 177.50 -7.96 45.91 -179.66

179.79 157.41 -179.99 143.67 -57.29 178.47 175.83

-175.08 177.87

179.83 159.09 179.99 146.18 -56.94 177.10 69.31 147.88 -179.48

179.80 157.66 -179.99 145.22 -56.13 175.21 -178.92 -63.98 179.85

179.80 158.30 179.93 145.22 -57.78 179.35 68.19 76.54 178.94

179.76 158.60 178.95 -172.92 47.28 -179.53 -77.75 46.75 -179.48

179.75 159.02 178.77 -171.75 41.98 -179.46 122.76

-35.22 -179.97

179.80 159.55 178.05 -172.24 39.53 -179.39 68.89

157.11 -179.89

179.75 159.79 177.65 -170. 19

39.35 -178.89 29.08 -56.82 178.70

179.77 159.22 178.61 -171.11

41.29 179.92 71.74 45.32 -179.80

9.84 8.14

9.83 7.22

9.82 6.08

9.83 9.85

9.84 7.94

9.80 9.04

9.86 6.90

9.73 6.60

9.67 8.07

9.64 a.34

9.61 6.24

9.66 7.07

181



mation energy r2 d2

204

205

206

207

208

209

210

211

212

213

bLdLeD

bLdLeL

bLdLgD

bLdLgL

bLeDaD

bLeDaL

bLeDbL

bLeDdD

bLeDdL

bLeDeD

9.86

6.42

12.62

5.42

11.50

9.41

9.70

11.12

10.06

13.72

179.74 362 -155.31 159.23 179.07 -172.27 9.73

-150.05 47.15 -179.16 -95.43 8.43 63.25 -174.81 177.88

179.77 190 -155.08 159.04 178.55 -173.61

-149.60 42.79 -179.41 156.16 -76.14 143.64 -179.41

179.79 517 -154.85 158.96 179.07 -172.60

-150.06 45.63 178.63 -92.77 77.04 -64.41 179.86

179.78 103 -154.99 159.14 178.66 -173.56

-149.04 41.93 -178.17 151.91 -80.72 75.80 178.92

179.63 456 -155.34 155.48 179.56 6.08

62.96 -174.20 176.06 90.66 55.93 45.32 -179.60

179.61 344 -155.50 155.73 179.65 5.29

62.41 -171.38 176.98 -56.08 -68.38 -35.97 178.81

179.67 355 -155.33 156.44 179.29 7.99

63.27 -174.74 177.17 -112.53 -153.75 157.03 -179.88

179.66 439 -155.35 155.97 179.40 7.90

63.39 -175.04 177.70 -153.62 -157.29 -57.57 178.97

179.64 376 -155.39 156.16 179.44 6.52

62.96 -172.98 176.34 -108.72 -147.52 45.44 -179.97

179.62 555 -155.47 156.37 179.46 7.16

62.98 -173.90 176.29 72.54 64.64 -174.84 177.79

9.69 9.41

9.73 7.25

9.67 8.82

8.65 7.64

8.63 6.52

8.69 9.85

8.68 9.73

8.65 8.68

8.66 8.68

179.62 214 * bLeDeL -155.03 156.60 179.41 6.19 8.64

bLeDgL 8.51 *** 62.21 -172.53 176.50 -33.80 6.31 -78.69 73.90 179.73

179.67 215 bLeDgD 15.98 589 -154.97 156.15 179.49 4.03 8.60

62.30 -172.74 171.46 79.29 7.49 80.08 -63.72 -179.98

182



mation energy r2 d2

216 bLeDgL

217 * bLeLaD bLgLaD

218 bLeLaL

219 bLeLbL

220 * bLeLdD bLgLdD

221 bLeLdL

222 * bLeLeD bLgLeD

223 bLeLeL

224 bLeLgD

225 bLeLgL

226 bLgDaD

227 bLgDaL

179.63 8.51 316 -155.04 156.61 179.42 6.20 8.64

62.20 -172.53 176.50 -33.80 6.31 -78.69 73.89 179.73

179.89 -155.32 162.41 179.04 -72.40 8.44

4.86 *** -62.52 113.40 -175.93 -13.66 4.49 54.63 40.69 178.94

179.82 6.00 145 -154.42 158.28 179.37 -93.19 9.41

-75.10 144.91 -179.81 -141.38 8.75 -73.50 -35.18 179.92

179.80 5.77 127 -154.68 158.10 179.37 -91.16 9.35

-72.81 145.04 -178.88 168.16 10.19 -155.02 158.94 180.00

-155.02 4.95 *** -77.85

-160.11

6.35 179 -154.48 -73.23

-151.17

-154.67 a.41 *** -78.43

63.49

6.06 152 -154.69 -74.47 -74.88

11.72 466 -154.90 -65.40 74.70

5.23 88 -154.62 -74.06 -80.07

13.37 544 -154.31 77.33 55.05

10.01 372 -150.29 73.60

179.78 157.35 -179.95 -96.72 74.64 -178.73 60.01

-55.98 178.87

179.81 158.15 179.36 -91.11 142.33 -179.59 166.66 45.02 -179.85

179.81 158.28 178.67 -96.50 75.94 -178.93 -69.93

-175.32 178.00

179.80 158.26 179.39 -93.14 147.22 -179.97 -106.52 145.82 -179.44

179.81 157.90 178.14 -82.78 133.60 -175.33 -7.28 -63.43 177.59

179.80 158.11 179.40 -92.46 146.33 -178.50 -110.74 76.24 178.83

179.65 156.87 177.91 14.56 -63.71 178.72 -157.29 46.04 -179.69

179.19 149.20 -175.39 4.32 -64.14 175.56 37.59

8.37 6.55

9.33 9.50

8.38 7.26

9.43 9.07

a.94 5.02

9.39 a.33

6.94 8.36

6.44 4.46

-78.92 -38.98 179.29

183


00 NO. Confor- Rel. Index 41 %l dl


43

179.47 73.59 -171.07

-61.54 170.16 150.47 -179.54

179.22 153.36 -179.61 -62.32 176.18 -56.41 177.49

-178.90 162.22 178.52 -62.23 175.56 40.97 179.96

179.69 157.29 177.98 -64.13 179.00

-175.43 177.93

179.23 152.36 -179.13 -63.58 176.53 148.06 -179.53

228 * bLoDbL dL<DeL 9.95

-152.21 *** 72.32

-80.25

-62.42 6.00 66.85 6.46

229 bLgDdD 11.81

230 bLgDdL 10.43

231 bLgDeD 16.04

232 bLgDeL 11.85

233 bLgDgD 18.67

234 bLgDgL 11.03

235 bLgLaD 5.39

236 bLgLaL 4.66

237 bLgLbL 4.98

238 bLgLdD 4.95

239 bLgLdL 4.89

475 -153.93 76.26

-150.77

10.95 6.72 -34.40 5.54

399 -153.90 77.16

-144.04

23.10 6.98 3.51 4.55

590 -154.19 77.18 63.61

14.79 6.96 -175.62 9.14

477 -154.34 75.73

-77.29

9.17 6.70 75.27 7.04

179.69 156.80 177.90 -62.32 174.81 -63.84 179.77

626 -154.27 77.34 78.75

15.71 6.87 -169.75 8.53

179.46 152.94 -179.81 -64.79 179.59 75.22 179.32

179.76 156.53 179.95 80.71 179.85 45.39 -179.59

432 -153.72 75.96

-80.64

8.71 6.80 74.44 6.20

99 -155.14 -76.50 55.41

-95.10 8.44 -48.26 5.14

179.79 157.53 -179.26 73.68 179.71

-35.66 -179.94

179.77 157.76 179.91 75.57 179.98

157.40 -179.92

56 -154.68 -79.94 -75.07

-98.19 8.44 148.08 8.38

71 -154.87 -79.36

-154.37

-97.33 8.43 102.16 8.55

179.78 157.35 -179.95 74.63 -178.73

-55.98 178.87

179.79 157.68 -179.73 73.56 179.53 42.92 -179.60

69 -155.02 -77.85

-160.13

-96.72 8.37 59.98 6.55

66 -154.61 -79.70

-152.03

-97.98 8.43 98.30 7.55

184



mation energy r2 d2

240

241

242

243

244

245

246

247

248

249

250

251

bLgLeD

bLgLeL

bLgLgD

bLgLgL

dDaDaD

dDaDaL

dDaDbL

dDaDdD

dDaDdL

dDaDeD

dDaDeL

dDaDgD

8.41 308 -154.68 -78.43 63.50 -

5.17 81 -154.91 -79.16 -75.03

11.09 436 -154.70 -77.51 77.17

4.21 33 -154.73 -79.66 -80.36

7.95 294 -158.52 56.67 54.24

179.81 158.27 178.67 -96.51 8.38 75.93 -178.94 -69.93 7.26

.175.33 178.00

179.76 157.44 -179.46 -97.07 8.45 75.97 179.33 -176.13 9.24

146.19 -179.46

179.79 158.02 178.62 -95.26 8.41 77.91 179.06 -63.66 5.79

-63.62 178.89

179.78 157.39 -179.47 -98.22 8.43 74.54 -179.11 179.23 8.76 75.65 178.97

-179.97 -56.51 176.99 -166.43 8.81 37.17 178.65 -63.88 5.35 40.68 178.95

-179.99 8.29 305 -158.92 -57.39 179.32 -166.08 8.81

55.02 42.89 -178.79 148.34 8.19 -75.20 -34.83 -179.97

-179.95 7.23 254 -158.53 -57.69 -179.85 -166.46 8.78

54.66 42.15 -177.88 95.88 8.04 -156.82 158.38 -179.98

-179.98 8.29 306 -158.94 -56.79 178.61 -166.25 8.81

55.00 42.84 -178.35 57.92 6.19 -159.84 -57.52 179.04

-179.96 8.19 302 -158.85 -57.48 179.77 -166.16

54.60 43.52 -178.38 100.28 -152.43 47.29 -179.92

12.81 527 -159.03 55.64 64.71

8.07 299 -158.67 54.94

-77.49

13.33 542 -158.49 53.42

-179.97 -58.02 -178.57 -161.51 56.06 178.31 -63.78

-173.02 177.63

-179.98 -57.43 179.33 -166.17 43.18 -178.94 -179.23

143.79 -179.45

-179.94 -57.64 -179.66 -165.76 51.12 -177.23 -60.40

8.80 7.37

8.95 7.02

8.81 8.96

8.86 5.32

75.75 -63.56 178.49

185


00 No: Confor- Rel. Index 41 Tl dl

mation energy r2 d2

252 dDaDgL -179.97

7.16 248 -158.65 -57.44 179.39 -166.42 8.80 54.81 43.53 -177.65 178.94 8.57

-80.70 76.37 178.75

253 dDaLaD 179.65

8.05 297 -157.33 -57.51 178.33 40.55 5.76 -71.18 -38.36 178.20 -162.62 8.36 55.06 45.22 -179.59

254 dDaLaL 178.25

4.27 39 -147.30 -56.60 172.67 35.51 5.34 -69.18 -41.43 174.86 33.01 4.21 -78.32 -37.35 179.05

265 dDaLbL 179.54

4.79 63 -157.99 -59.16 176.54 34.95 5.57 -75.25 -36.22 175.87 -2.86 6.67

-152.19 157.70 -179.63

256 dDaLdD 179.07

7.11 243 -158.73 -58.70 178.02 32.44 5.75 -77.47 -41.23 179.78 -51.39 6.25

-160.15 -57.70 -179.88

257 dDaLdL 179.48

4.31 42 -150.19 -57.50 176.80 46.90 5.59 -64.37 -31.02 173.23 16.15 4.16

-133.17 47.65 -179.45

179.68 258 dDaLeD 10.15 381 -157.01 -57.47 178.49 41.36 5.77

-70.59 -37.69 178.25 179.72 9.06 63.80 -174.43 177.78

179.35 259 dDaLeL 5.99 143 -158.01 -57.84 173.52 31.69 5.47

-75.65 -43.99 174.29 54.88 6.45 -88.77 143.40 -179.32

260 dDaLgD 12.77 522 -157.39 -70.74 78.31

179.71 -57.50 178.37 41.64 5.74 -38.22 175.47 -175.79 8.51 -64.26 -179.98

261 dDaLgL 4.87 65 -156.41 -68.84 -81.49

179.14 -57.53 176.07 40.04 5.66 -41.74 176.90 64.96 5.67 73.22 -179.68

262 dDbLaD 7.82 290 -157.58 -151.87

54.06

179.99 -56.63 177.81 -6.40 8.06 156.13 -179.70 24.71 6.78 46.57 -179.50

-179.97 263 dDbLaL 6.38 187 -157.88 -57.01 178.52 -10.15 8.15

-153.92 159.20 179.64 -124.40 8.71 -73.01 -36.06 179.91

186



mation energy r2 d2

264

265

266

267

268

269

270

271

272

273

274

275

dDbLbL

dDbLdD

dDbLdL

dDbLeD

dDbLeL

dDbLgD

dDbLgL

dDdDaD

dDdDaL

dDdDbL

dDdDdD

dDdDdL

6.37

7.41

6.86

10.34

6.59

13.01

5.81

9.08

7.09

7.10

8.48

7.70

182 -158.01 -153.69 -154.55

266 -157.82 -153.19 -158.11

226 -157.94 -153.99 -150.43

392 -158.15 -153.81

63.26

201 -157.95 -153.46 -74.72

531 -158.09 -152.73

77.37

129 -158.08 -153.77 -80.00

333 -158.94 -157.86

55.12

241 -158.63 -155.08 -72.98

242 -158.62 -157.51 -152.75

313 -158.93 -158.37 -157.05

286 -160.33 -155.49 -143.28

-179.97 -56.96 178.46 -9.91 8.15 159.55 179.81 -174.56 10.74 158.33 -179.96

-179.97 -56.96 178.48 -8.88 8.13 158.62 -179.96 144.28 9.88 -57.56 179.07

-179.98 -56.98 178.47 -10.52 8.16 159.43 179.10 -173.67 9.75 44.65 -179.85

-179.96 -56.77 177.93 -8.49 8.09 155.56 179.75 7.01 8.66

-175.77 177.98

-179.97 -56.99 178.55 -9.89 8.16 159.71 179.35 -91.96 9.43 146.82 -179.45

-179.97 -56.65 177.91 -8.74 8.12 157.72 177.84 14.41 6.96 -64.22 179.66

-179.97 -57.01 178.55 -9.28 8.14 158.82 -179.19 -96.46 8.48 76.22 178.91

-179.92 -57.23 178.81 -49.67 7.21 -57.29 178.24 -166.81 8.89 45.51 -179.61

-179.85 -56.65 177.92 -57.16 177.36 -38.46 179.36

-179.89 -57.36 179.10 -56.52 177.97 159.48 -179.99

-179.93 -57.41 179.16 -57.05 178.43 -57.76 178.99

-179.38 -56.24 178.58 -54.80 175.16 45.54 -179.63

-46.66 7.10 36.82 5.67

-49.06 7.19 -9.05 8.12

-50.13 7.23 -49.66 7.23

-44.68 7.00 -3.84 5.86

187




93

276 dDdDeD 11.51 457 -158.96 -157.39

63.97

277 dDdDeL 7.07 239 -158.71 -156.09 -76.25

278 dDdDgD 14.03 560 -158.78 -157.20

279 dDdDgL 6.57

280 * dDdLaD

281

282

283

284

285

286

287

aDgLaD

dDdLaL

dDdLbL

dDdLdD

dDdLdL

dDdLeD

dDdLeL

dDdLgD

8.25

6.80

6.30

7.19

6.99

10.47

7.16

13.38

-179.92 -57.23 178.81 -48.03 7.10 -55.99 174.76 -179.58 9.05

78.75 -63.94 179.86

199 -158.74 -155.79 -79.32

-157.53 *** -139.50

54.29.

221 -157.51 -144.50 -74.37

175 -157.79 -145.75 -158.22

251 -158.14 -147.23 -160.21

232 -157.11 -144.76 -153.25

401 -157.73 -148.03

63.19

249 -158.21 -147.70 -76.79

545 -158.13 -148.78

-179.92 -57.21 178.83 -49.11 7.20 -57.23 178.20 175.01 9.84

-175.00 177.85

-179.85 -56.36 178.07 -46.84 7.07 -56.43 175.43 66.31 7.83 149.29 -179.51

-179.85 -56.64 178.09 -57.60 178.25 76.52 179.16

-179.86 -55.44 176.14 88.13 -177.27 46.00 -179.37

179.93 -55.96 176.80 43.08 -178.93

-35.20 -179.96

179.84 -56.06 176.13 37.92 -178.55

156.32 -179.86

179.51 -56.25 176.28 40.48 -178.29

-57.50 179.30

179.80 -56.13 176.74 41.01 -179.49 45.62 -179.61

-179.96 -56.22 177.38 55.41 -178.45

-174.63 177.88

179.99 -56.00 176.77 43.59 -178.89

144.10 -179.42

-179.96 -56.45 177.65 47.79 179.38

76.68 -64.59 179.95

-47.53 7.15 66.38 6.80

11.44 6.54 -43.10 5.70

-4.78 5.94 122.75 8.05

-8.39 5.89 65.09 8.22

-9.16 5.95 29.33 6.27

-5.90 5.93 69.63 6.97

-4.31 6.15 -88.58 8.28

-7.66 6.00 155.85 9.39

-6.66 6.11 -91.31 7.18

188




43

288 dDdLgL

289 dDeDaD

290

291

292

293

294

dDeDaL

dDeDbL 10.49

dDeDdD 11.96

dDeDdL 10.82

dDeDeD 14.43

295 * dDeDeL dDeDgL 9.33

296 dDeDgD 16.82

297 dDeDgL 9.33

298 * dDeLaD aDgLaD 5.30

299 dDeLaL 6.78

179.99 6.14 160 -158.08 -56.00 176.84 -7.64 5.97

-147.01 42.70 -177.56 151.74 8.80 -81.17 75.50 178.97

-179.96 12.32 503 -158.26 -57.31 178.86 174.65 9.81

63.41 -173.70 176.11 91.58 7.68 55.92 45.57 -179.63

-179.95 10.17 383 -157.98 -57.35 178.87 173.45 9.80

62.90 -170.98 177.08 -55.11 6.51 -68.22 -36.03 178.78

-179.96 402 -158.22 -57.25 178.56 175.15

63.62 -174.31 177.05 -111.71 -153.76 156.76 -179.86

-179.96 481 -158.28 -57.25 178.65 175.81

63.83 -174.65 177.70 -152.86 -157.28 -57.53 178.94

-179.96 418 -158.04 -57.33 178.72 173.97

63.34 -172.42 176.29 -107.59 -147.40 45.85 -179.99

-179.95 566 -158.05 -57.34 178.83 174.56

63.37 -173.70 176.27 73.05 64.62 -174.97 177.82

-179.96 -158.14 -57.26 178.54 173.57

*** 62.70 -172.75 176.59 -34.12 -79.11 73.57 179.79

-179.97 602 -158.26 -57.29 178.69 171.77

62.72 -172.45 171.41 79.88 80.08 -63.75 -179.95

-179.96 342 -158.14 -57.26 178.54 173.57

62.70 -172.76 176.60 -34.13 -79.10 73.57 179.79

179.37 -154.80 -58.20 175.75 80.65

*** -64.73 105.63 -172.19 -19.11 53.30 42.68 -178.78

-179.97 218 -158.84 -57.29 177.82 69.57

-77.02 144.56 -179.86 -141.87 -73.56 -35.41 179.94

9.81 9.84

9.82 9.72

9.80 8.66

9.81 8.70

9.80 6.34

9.78 7.52

9.80 6.34

7.39 4.19

7.93 8.75

189



mation energy r2 d2.

300 dDeLbL

301 * dDeLdD dDgLdD

302 dDeLdL

303 * dDeLeD dDgLeD

304 dDeLeL

305 dDeLgD

306 dDeLgL

307 dDgDaD

308 dDgDaL 11.76 471 -157.90

309

310

311

dDgDbL

dDgDdD

dDgDdL

-179.96 6.52 195 -158.69 -57.28 177.82 71.90 7.96

-74.36 145.44 -178.88 168.60 10.19 -154.95 159.23 179.98

179.87 -157.00 -57.87 178.76 68.43 6.80

5.66 *** -77.62 74.65 -178.60 60.42 6.54 -160.06 -56.04 178.90

-179.98 7.16 250 -158.73 -57.32 177.87 71.65 7.94

-75.10 142.85 -179.67 167.20 9.51 -151.14 44.99 -179.85

179.60 -157.65 -57.62 175.82 64.10 6.55

8.92 *** -79.36 73.72 -176.28 -69.63 7.10 62.85 -175.74 178.17

-179.96 6.77 216 -158.67 -57.23 177.76 69.76 7.96

-75.97 147.47 -179.97 -106.06 9.06 -74.66 146.34 -179.46

12.57 516 -157.58 -67.63 75.08

6.01 147 -158.71 -75.48 -79.95

14.11 562 -157.93 78.07 55.13

179.84 -57.28 176.76 78.73 7.91 136.29 -176.22 -4.94 5.11 -63.39 177.66

-179.97 -57.26 177.84 70.82 7.96 146.41 -178.50 -110.36 8.32 76.50 178.79

-179.96 -56.43 176.37 -178.22 8.98 -63.40 178.50 -156.64 8.37 46.19 -179.70

-179.98 -54.48 172.34 -179.47 9.04

79.26 -64.70 -179.38 48.43 5.21 -74.61 -37.40 179.97

-179.96 12.97 530 -158.42 -56.34 176.90 -176.99 a.97

78.31 -62.48 177.99 3.37 6.86 -151.09 158.22 -179.90

-179.93 12.80 526 -157.75 -56.31 176.32 -177.84 8.97

78.13 -62.75 177.96 -36.60 5.76 -154.25 -56.67 178.29

179.97 12.04 486 -157.74 -56.06 174.44 -179.83 9.01

78.07 -64.59 178.54 -3.87 4.86 -151.38 39.52 -179.04

190



mation energy r2 d2

312

313

314

315

316

317

318

319

320

321

322

323

dDgDeD

dDgDeL

dDgDgD

dDgDgL

dDgLaD

dDgLaL

dDgLbL

dDgLdD

dDgLdL

dDgLeD

dDgLeL

dDgLgD

16.85 603 -158.19 77.87 63.63

12.39 507 -157.95 77.24

-74.91

19.52 628 -158.15 78.11 78.84

11.86 478 -158.30 77.09

-79.75

5.30 94 -154.77 -64.72 53.30

5.46 107 -157.70 -79.77 -75.10

5.87 133 -157.73 -79.03

-153.95

5.66 117 -156.97 -77.62

-160.06

5.74 124 -157.67 -79.79

-152.00

8.92 326 -157.65 -79.36 62.85

5.98 142 -157.76 -78.70 -74.78

11.83 476 -157.76 -77.53

-179.97 -56.46 176.44 -178.56 8.99 -63.97 178.95 -175.00 9.17

-175.64 177.96

-179.91 -56.91 178.19 -177.32 8.94 -62.81 176.34 78.26 7.18 149.64 -179.56

-179.98 -56.37 176.23 -176.94 8.94 -62.04 174.61 -169.10 8.54 -63.77 179.72

-179.94 -56.95 178.25 -178.21 8.97 -64.00 178.85 76.14 6.28 75.82 179.22

179.37 -58.20 175.75 80.63 7.39 105.60 -172.20 -19.13 4.19 42.70 -178.78

179.95 -57.98 179.67 67.38 6.82 73.78 179.69 148.28 8.38

-36.04 -179.92

179.84 -57.64 178.63 67.93 6.83 76.32 -179.94 103.33 8.56

158.19 -179.97

179.86 -57.88 178.76 68.41 6.80 74.65 -178.60 60.43 6.54

-56.04 178.90

179.82 -57.95 179.17 66.86 6.79 73.38 179.61 98.21 7.52 42.38 -179.52

179.60 -57.63 175.82 64.10 6.54 73.70 -176.28 -69.64 7.10

-175.75 178.17

179.97 -57.78 179.37 68.99 6.90 76.56 179.23 -175.38 9.23

147.17 -179.48

179.70 -57.28 177.12 68.87 6.84 78.19 179.29 -62.76 5.72

77.17 -63.31 178.52

191



mation energy r2 d2

179.94 -57.85 179.46 75.02 -179.22 75.74 178.96

179.34 47.19 178.90 39.29 178.72 41.29 179.04

179.31 76.99 -178.05 42.70 -178.71

-34.67 -179.97

179.20 72.12 -175.42 39.11 -176.81

156.52 -179.90

179.77 50.56 -177.82 40.15 -177.20

-57.22 178.48

179.18 77.06 -176.56 41.46 -177.73 47.87 -179.74

324 dmLgL 5.08

325 dLaDaD 7.34

326 dLaDaL 7.57

327 dLaDbL 6.37

328 dLaDdD 7.49

329 dLaD& 7.35

330 dLaDeD 11.27

331 dLaDeL 7.47

332 dLaDgD 12.49

333

334

335

dLaDgL

dLaLaD

dLaLaL

6.49

7.43

4.59

75 -157.84 -79.33 -80.25

67.82 6.83 179.98 8.76

262 -150.20 55.61 54.35

-79.13 6.61 -61.97 5.26

280 -148.43 54.50

-75.34

-52.46 5.91 147.71 8.14

183 -149.61 53.95

-159.55

-56.18 5.81 90.23 7.77

273 -152.73 54.27

-162.80

-75.02 6.38 52.48 5.88

263 -147.87 53.93

-154.40

-52.38 5.82 96.29 7.16

179.66 94.16 -165.91 71.34 -171.60

-169.72 177.53

179.39 67.04 -178.19 43.23 -178.48

143.38 -179.45

179.43 47.46 -177.31 52.75 -175.85

-63.72 178.49

447 -153.30 51.33 64.45

-26.80 5.51 -44.15 6.13

271 -150.38 54.31

-78.37

-60.84 6.09 -179.89 8.92

511 -150.20 52.44 75.15

-77.18 6.54 -58.91 5.19

179.41 68.30 -178.09 43.25 -177.18 75.94 178.83

179.41 43.95 -179.97

-35.18 179.05 45.46 -179.59

179.43 44.86 -179.68

-33.44 178.98 -35.07 179.26

192 -149.96 54.22

-81.22

-60.09 6.05 178.04 8.53

268 -148.61 -71.68 54.86

126.67 8.12 -159.27 8.32

52 -148.99 -69.77 -71.62

130.04 8.17 50.08 4.89

192



mation energy r2 d2

336

337

338

339

340

341

342

343

344

345

346

347

dLaLbL

dLaLdD

dLaLdL

dLaLeD

dLaLeL

dLaLgD

dLaLgL

dLbLaD

dLbLaL

dLbLbL

dLbLdD

dLbLdL

179.23 5.55 111 -150.49 44.96 179.86 127.66 8.14

-72.42 -32.71 178.73 0.35 6.74 -153.40 157.31 -179.83

179.43 6.74 211 -145.75 41.64 178.67 121.84 7.94

-74.54 -29.14 179.29 -34.97 5.54 -155.68 -56.86 178.08

179.32 4.76 62 -149.25 42.77 -178.61 135.98 8.21

-63.34 -33.87 175.55 32.29 4.40 -113.34 42.08 179.93

179.34 9.64 352 -148.98 43.30 -179.80 126.25 8.12

-71.64 -35.49 179.06 -177.70 9.08 63.59 -174.67 177.83

179.41 6.00 146 -149.67 46.99 178.66 129.36 8.20

-70.15 -38.57 177.49 72.05 6.84 -79.49 137.45 -179.25

12.29 502 -149.30 -71.20 77.85

4.64 54 -149.65 -67.30 -81.31

7.50 274 -150.00 -155.10

54.25

6.04 150 -150.75 -155.92 -73.16

5.97 141 -150.53 -155.68 -154.52

7.02 234 -150.45 -155.38 -158.22

6.50 193 -150.62 -155.86 -150.42

179.35 43.93 -179.76 127.60

-36.46 176.54 -173.90 -64.32 179.96

179.39 45.78 179.72 131.58

-39.31 178.37 68.33 72.92 -179.78

179.04 41.87 -179.79 73.42

154.97 179.84 24.98 46.37 -179.54

179.05 42.69 -179.66 72.36

157.28 179.72 -125.55 -35.80 179.89

179.10 42.79 -179.68 72.51

157.89 179.91 -175.35 158.41 -179.97

179.08 42.48 -179.66 73.19

156.64 -179.91 143.04 -57.59 179.09

179.08 42.86 -179.71 72.13

157.75 179.19 -174.39 44.86 -179.87

8.13 8.51

8.24 5.85

8.44 6.85

8.46 8.73

8.46 10.75

8.46 9.87

8.46 9.76

193



mation energy r2 a2

348

349

350

351

352

dLbLeD

dLbLeL

dLbLgD

dLbLgL

dLdDaD

353 * dLdDaL gLdDaL

354 dLdDbL 6.25

355 dLdDdD

356 * dLdDdL

357

358

359

gLdDdL

dLdDeD

dLdDeL

dLdDgD

179.01 10.14 380 -151.11 42.97 -179.72 72.92 8.47

-156.13 155.82 179.51 8.71 8.72 63.42 -175.37 177.91

179.09 6.16 161 -150.37 42.57 -179.59 72.24 8.46

-155.55 158.06 179.45 -92.37 9.44

12.56

5.36

8.51

3.11

7.72

3.28

10.85

-74.58 146.20 -179.44

515 -149.66 -155.27

77.55

96 -150.29 -155.58 -79.84

317 -149.03 -158.99

55.10

-80.21 *** -165.96

-83.19

168 -145.91 -160.47 -152.26

287 -146.81 -161.10 -154.93

-80.33 *** -165.01

-154.17

419 -148.97 -158.57

63.96

179.12 42.42 -179.91 71.96

156.80 177.50 14.84 -64.19 179.75

179.10 42.92 -179.66 73.27

157.44 -179.12 -96.73 76.38 178.86

179.05 43.73 -179.44 33.93

-56.91 178.32 -165.46 45.43 -179.61

-177.62 67.59 -178.79 48.25

-53.89 172.07 29.70 -39.05 179.37

178.25 38.09 -178.77 27.88

-55.19 176.95 -5.92 158.88 -179.88

178.15 39.80 -178.25 29.07

-55.10 177.48 -44.33 -57.28 178.22

-177.87 68.00 -178.97 48.41

-55.68 175.41 -13.64 39.08 179.75

179.09 43.59 -179.34 34.36

-56.81 178.19 176.35 -174.89 177.84

8.45 7.01

8.47 8.50

6.43 8.88

6.03 5.44

6.17 8.06

6.21 7.05

6.11 6.04

6.43 9.84

178.45 6.84 225 -148.67 40.32 -179.25 30.01 6.29

-160.09 -56.78 177.07 68.90 7.93 -77.80 146.64 -179.46

179.07 13.39 546 -148.81 43.27 -179.42 35.03 6.37

-158.47 -55.72 174.96 -178.27 9.04 78.65 -64.00 179.89

194


00 No. Confor- Rel. Index 41 z1 dl

mation energy r2 d2

360 dLdDgL

361 dLdLaD

362 dLdLaL

363 dLdLbL

364 dLdLdD

365 dLdLdL

366 dLdLeD

367 dLdLeL

368 dLdLgD

369 dLdLgL

370

371

dLeDaD

dLeDaL

178.75 6.06 153 -147.90 40.94 -179.51

-159.02 -57.49 179.24 -79.99 76.07 179.12

178.48 7.55 277 -140.16 35.55 179.27

-153.15 65.90 -176.63 54.14 46.04 -179.24

6.28 173 -147.89 -149.98 -74.15

6.18 164 -149.21 -151.41 -155.41

6.98 231 -143.58 -149.53 -159.70

6.58 200 -148.18 -150.24 -151.54

9.93 367 -147.95 -152.72

63.11

179.26 41.95 179.42 42.20 -179.34

-35.46 -179.95

179.13 43.14 179.51 43.06 -179.35

157.60 -179.93

179.25 39.35 178.24 39.98 -178.43

-56.93 178.86

179.16 41.86 179.50 42.51 -179.93 44.55 -179.74

178.96 40.35 179.79 46.28 -178.51

-175.13 177.96

179.27 6.66 207 -148.39 42.84 179.35

-151.51 43.77 -179.38 -76.00 144.81 -179.43

178.97 12.86 529 -148.47 41'.71 179.83

-152.41 46.27 179.03 76.91 -64.29 179.65

179.24 5.68 119 -148.47 42.75 179.43

-151.21 42.73 -178.10 -80.76 75.70 178.94

179.49 11.43 452 -150.65 48.29 -179.05

62.84 -173.69 176.21 55.84 45.78 -179.64

179.47 9.31 341 -150.70 47.03 -179.05

62.21 -170.77 176.94 -68.05 -36.31 178.79

30.86 6.35 68.39 6.90

68.75 7.03 -59.40 6.07

72.79 7.06 123.40 8.11

72.91 7.10 73.84 8.51

68.41 6.83 30.51 6.33

72.80 7.07 73.68 7.17

69.90 7.01 -94.86 8.43

72.57 7.09 157.46 9.45

72.21 7.11 -91.32 7.22

72.15 7.06 153.20 8.85

-95.69 8.42 90.93 7.64

-98.10 8.45 -55.58 6.48

195




43

372 dLeDbL

373 dLeDdD

374 dLeDdL 10.01

375 dLeDeD 13.61

376 * dLeDeL dLeDgL

377 dLeDgD

378 dLeDgL 8.55

379 * dLeLaD aLgLaD

380 dLeLaL

381 dLeLbL 6.34

382 * dLeLdD dLSLdD

383 dLeLdL

9.71

11.10

8.55

16.05

5.53

6.64

5.41

6.97

179.45 356 -151.04 47.32 -179.39 -96.09 8.44

63.02 -174.22 177.09 -112.31 9.83 -153.76 156.84 -179.87

179.48 438 -150.71 47.65 -179.34 -95.28 8.42

63.24 -174.49 177.73 -153.28 9.71 -157.25 -57.51 178.94

179.46 373 -150.73 47.12 -179.30 -97.41 8.45

62.77 -172.44 176.28 -108.52 8.66 -147.46 45.34 -179.96

179.45 552 -151.06 46.66 -179.02 -96.98 8.44

62.74 -173.84 176.29 72.27 8.65 64.59 -175.19 177.86

179.44 -150.98 46.92 -179.44 -98.23 8.47

*** 62.03 -172.41 176.50 -34.43 6.30 -79.02 73.53 179.83

179.46 591 -150.97 47.73 -179.34 -99.19 8.47

62.14 -172.28 171.45 79.42 7.48 80.07 -63.73 -179.99

179.44 318 -151.03 46.98 -179.44 -98.18 8.47

62.02 -172.41 176.49 -34.42 6.30 -79.01 73.55 179.82

179.22 -150.93 44.63 179.98 172.03 9.15

*** -63.91 109.02 -175.08 -18.18 4.43 54.30 41.05 -179.95

179.22 206 -151.14 45.32 -179.70 159.06 9.43

-75.69 141.82 -179.78 -144.92 8.79 ’ -73.63 -34.88 179.91

179.23 177 -151.07 45.09 -179.68 160.93 9.43

-73.26 143.19 -178.83 165.96 10.17 -154.98 159.01 180.00

179.26 -150.65 43.99 -178.67 155.22 8.80

*** -78.43 74.80 -179.32 59.77 6.58 -159.79 -56.08 178.89

179.24 230 -150.99 45.30 -179.74 162.67 9.39

-73.11 134.03 -179.48 158.18 9.40 -151.16 45.09 -179.86

196



mation energy +2 d2

179.18 384 * dLeLeD -151.45 44.72 -179.07 154.58 8.82

dLgLeD 9.19

385 dLeLeL 6.62

*** -79.81 75.29 179.90 -71.90 63.64 -175.76 178.03

7.39

179.21 44.85 -179.65 158.39

145.01 -179.94 -109.09 145.32 -179.43

179.29 46.15 179.64 168.48

138.98 -176.72 -2.94 386 dLeLgD 12.40

387 dLeLgL 5.78

388 dLgDaD 13.52

389 dLgDaL 10.35

390

391

392

393

394

395

dLgDbL 12.18

d.LgDdD 12.08

dLgDdL 11.23

dLgDeD 16.30

dLgDeL 9.95

dW%D 18.90

203 -151.11 -75.25 -74.92

9.44 9.11

508 -150.90 -66.39 75.34

9.42 5.22

-63.42 177.88

179.25 44.96 -179.71 159.21

144.69 -178.47 -112.68 76.33 178.81

128 -150.78 -74.73 -80.01

9.43 8.38

179.38 46.28 179.54 -91.27

-63.73 178.25 -157.93 46.01 -179.69

-179.97 47.87 -176.34 -87.84

-64.44 176.20 35.31

549 -151.04 76.62 55.19

7.15 8.35

394 -155.12 74.11

-81.06

6.95 4.51

-41.30 -179.94

179.37 44.58 -179.14 -91.31

-62.56 177.22 3.14 159.27 -179.94

179.33 44.47 -179.50 -91.94

-62.74 176.78 -36.41 -56.71 177.99

179.68 53.50 178.42 -84.90

-63.40 177.28 0.35 41.07 179.98

179.36 46.40 179.54 -91.46

-64.21 178.70 -176.22 -175.58 177.95

495 -150.57 76.53

-149.66

7.09 6.73

490 -150.66 76.21

-152.45

7.11 5.62

445 -153.23 76.96

-147.29

7.02 4.67

595 -151.33 76.49 63.71

7.17 9.12

179.47 73.57 -171.07 -62.43

-61.54 170.16 66.83 150.51 -179.54

369 -152.19 72.32

-80.26

6.00 6.46

179.39 46.83 179.25 -89.61

-62.21 174.16 -170.13 -63.70 179.71

627 -150.87 76.77 79.04

7.04 8.52

197


00 No. Confor- Rel. Index 41 71 dl

mation energy 42 r2 d2 93

396

397

398

399

400

401

402

403

404

405

406

407

dW%L

dLgLaD

dLgLaL

dLgLbL

dLgLdD

dLgLdL

dLgLeD

dLgLeL

dLgLgD

dLgLgL

eDaDaD

eDaDaL

179.19 10.93 426 -150.16 71.77 -174.92 -67.19 6.34

74.02 -63.35 175.33 72.68 5.92 -79.40 76.06 179.58

179.24 6.07 154 -149.56 43.10 179.95 156.05 8.84

-76.50 80.55 -179.19 -47.95 5.07 55.37 44.56 -179.41

179.25 5.13 78 -150.78 43.89 -178.34 153.44 8.80

-80.49 73.59 179.52 147.78 8.38 -74.86 -35.76 -179.94

179.28 5.50 110 -150.47 44.22 -178.92 154.35 8.82

-79.80 76.08 179.51 102.34 8.59 -153.97 157.96 -179.95

179.26 5.41 102 -150.65 43.92 -178.67 155.19 8.80

-78.42 74.82 -179.32 59.78 6.59 -159.81 -56.07 178.89

179.27 5.43 104 -150.64 44.11 -178.53

-80.33 73.64 178.99 -151.74 42.51 -179.57

9.19 335 -151.43 -79.81 63.64

5.57 114 -150.57 -79.60 -74.50

11.71 462 -150.13 -78.71 77.99

179.18 44.73 -179.06 75.29 179.89

-175.75 178.03

179.27 43.84 -178.58 76.05 179.16

146.26 -179.46

179.30 44.30 -179.32 77.74 177.01

-63.62 179.25

179.29 4.65 55 -150.46 44.05 -178.61

-79.99 74.85 -179.40 -80.00 75.93 178.92

179.54 11.08 435 63.17 -176.00 174.84

57.08 36.30 178.91 54.25 40.19 178.99

179.35 11.89 479 63.23 -173.49 176.28

56.02 43.05 -178.94 -74.89 -34.32 179.99

153.72 8.80 97.83 7.55

154.59 8.82 -71.90 7.39

154.57 8.83 -176.00 9.25

155.84 8.87 -65.25 5.95

153.84 8.80 179.49 8.78

87.70 7.46 -64.28 5.38

91.39 7.58 149.31 8.24

198


00 No. Confor- Rel. Index 41 $: 01 Tl d1

mation energy 02 r2 d2 Jr3 03

408 eDaDbL

409 eDaDdD

410 eDaDdL

411 eDaDeD

412 eDaDeL

413 eDaDgD

414 eDaDgL

415 eDaLaD

416 eDaLaL

417 eDaLbL

418 eDaLdD

419 eDaLdL

179.33 10.87 422 63.36 -174.36 176.82 89.97 7.52

55.52 42.56 -178.05 97.41 8.15 -156.36 158.15 -179.95

179.34 12.07 488 63.27 -174.16 176.47 89.70 7.49

55.68 40.81 -177.78 55.44 6.12 -161.07 -57.15 179.12

179.32 11.72 467 63.33 -174.09 176.74 90.42 7.55

55.44 43.50 -178.42 101.04 7.45 -152.29 47.76 180.00

179.52 16.46 598 63.63 -174.58 178.67 94.67 7.90

56.49 56.18 177.96 -63.85 7.09 64.72 -172.51 177.49

179.31 11.71 463 63.28 -173.85 176.32 90.93 7.57

55.89 43.14 -179.02 -177.96 9.00 -77.01 141.60 -179.42

179.55 16.44 597 63.71 -177.65 178.68 86.27 7.46

53.19 50.75 -175.85 -59.96 5.27 75.18 -63.44 177.99

179.29 10.71 411 63.25 -173.77 176.41 90.77 7.55

55.74 43.56 -177.73 179.47 8.61 -80.61 76.23 178.77

179.44 10.62 408 63.65 -173.87 178.59 -59.22 6.66

-70.40 -34.35 179.46 -158.11 8.28 54.91 45.16 -179.58

179.64 5.16 80 62.96 -170.87 -178.43 -50.05 6.32

-68.17 -26.30 179.00 64.09 5.34 -62.92 -40.31 178.75

179.14 7.73 288 61.98 -168.83 174.93 -49.03 6.11

-63.93 -36.50 174.60 3.74 6.10 -151.30 139.57 -178.42

179.66 9.55 350 62.43 -167.60 178.83 -48.21 6.20

-67.62 -29.30 178.78 -29.81 5.27 -151.11 -55.98 176.99

178.94 6.19 166 61.49 -170.18 176.50 -56.54 6.59

-68.75 -40.74 -179.69 -8.77 5.10 -157.62 62.14 179.22

199



mation energy 42 T2 d2

43

420 eDaLeD 12.62

421 eDaLeL 10.58

422 eDaLgD 15.22

423 eDaLgL 7.11

424 eDbLaD 11.13

425 eDbLaL 9.86

426 eDbLbL 9.92

427 eDbLdD 10.80

428 eDbLdL 10.34

429 eDbLeD 14.13

430

431

eDbLeL 10.11

eDbLgD 16.46

179.52 518 63.20 -172.10 177.81 -54.87

-67.65 -34.73 178.01 -177.08 64.20 -174.59 177.85

-179.08 406 63.71 -166.14 -179.34 -46.15

-68.80 -26.98 178.71 94.66 -64.98 147.38 -179.41

179.47 577 62.29 -169.97 175.55 -51.46

-65.41 -37.41 173.57 -175.16 79.05 -64.13 -179.95

179.70 244 62.57 r171.19 176.61 -54.00

-65.38 -39.36 -179.89 66.68 -83.80 69.35 -179.68

179.19 440 63.12 -172.78 176.27 -105.73

-151.05 153.38 -179.25 20.68 54.04 45.81 -179.47

179.11 363 63.37 -174.15 176.91 -112.04

-154.04 156.73 179.69 -128.28 -73.29 -35.78 179.91

179.17 366 63.44 -174.06 177.04 -111.84

-153.66 157.94 180.00 -177.11 -154.44 158.51 -179.97

179.13 416 63.29 -173.80 176.84 -109.93

-153.01 155.82 -179.75 139.92 -158.39 -57.50 179.06

179.12 393 63.37 -174.06 176.90 -112.30

-153.96 157.35 179.15 -176.94 -150.29 44.10 -179.81

179.10 563 63.55 -174.80 176.85 -112.66

-154.66 154.35 179.36 5.28 63.45 -175.87 178.01

179.16 379 63.43 -174.07 177.09 -111.68

-153.45 157.76 179.55 -94.81 -74.73 146.40 -179.46

179.18 599 63.31 -173.33 176.74 -110.41

-152.61 157.19 177.81 13.49 77.51 -63.94 179.43

6.46 8.98

6.17 7.46

6.22 8.43

6.45 5.74

9.67 6.65

9.81 8.76

9.81 10.73

9.76 9.83

9.81 9.75

9.81 8.65

9.81 9.45

9.78 6.92

200


00 No. Confor- Rel. Index 41 Tl

mation energy 92 r2

43

432 eDbLgL 9.28

433 eDdDaD 12.77

434 eDdDaL 10.98

435 eDdDbL 10.80

436 eDdDdD 12.24

437 eDdDdL 11.44

438 eDdDeD 15.23

439

440

441

eDdDeL

eDdDgD

eDdDgL

10.99

17.59

10.19

179.14 339 63.40 -173.97 177.00 -110.95

-153.63 156.89 -179.05 -99.47 -80.03 76.12 178.91

179.20 523 63.55 -174.27 177.51 -152.63

-157.58 -57.22 178.30 -167.34 55.18 45.03 -179.58

179.35 428 63.27 -172.29 176.63 -146.23

-153.52 -56.79 177.26 37.67 -71.87 -36.74 179.09

179.23 417 63.57 -174.15 177.80 -151.45

-156.87 -56.60 178.05 -9.81 -152.92 159.11 180.00

179.19 499 63.57 -174.40 177.62 -153.12

-157.85 -57.35 178.67 -51.24 -157.73 -57.71 179.08

179.32 454 63.34 -172.85 177.65 -148.48

-155.85 -55.63 176.47 -5.98 -145.84 46.72 -179.78

179.26 578 63.61 -174.22 177.69 -151.76

-156.94 -57.08 178.10 174.40 64.01 -174.75 177.81

179.18 430 63.48 -174.10 177.18 -151.77

-157.17 -57.01 176.64 66.85 -77.33 145.40 -179.38

179.22 613 63.50 -173.99 177.49 -150.36

-156.62 -55.96 174.74 179.76 78.75 -63.94 179.87

179.24 385 63.39 -173.44 177.17 -150.17

-155.86 -57.60 178.61 66.20 -79.41 76.25 179.11

179.10

9.79 a.52

9.67 8.89

9.57 5.62

9.65 a.12

9.68 7.27

9.59 5.98

9.66 9.84

9.64 7.84

9.60 9.04

9.64 6.80

442 * eDdLaD 61.55 -169.62 174.80 -26.97 6.12 eDgLaD 6.25 *** -74.88 77.82 179.73 -48.89 5.11

55.03 51.41 -179.54

179.32 443 eDdLaL 9.72 357 62.69 -170.65 175.29 -100.46 a.31

-139.75 40.29 -179.79 118.14 7.87 -74.89 -35.20 -179.95

201


00 No. Confor- Rel. Index 41 +l dl

mation energy r2 d2

444 eDdLbL 9.96

445 * eDdLdD eDgLdD 5.20

446 * eDdLdL eDgLdL 8.55

447 eDdLeD 13.71

448 eDdLeL 10.56

449 eDdLgD 16.56

450 eDdLgL 9.41

451 eDeDaD 15.50

452 eDeDaL 13.12

453

454

455

eDeDbL 13.78

eDeDdD 15.16

eDeDdL 13.90

178.73 61.53 -172.22 174.26 -37.28

*x* -79.17 66.82 -175.99 50.87 -164.31 -55.65 178.63

179.53 57.13 -155.92 166.43 -46.35

*** -96.65 48.65 179.72 70.05 -154.81 39.65 -178.03

179.31 554 62.98 -171.65 175.90 -105.15

-146.43 49.35 -179.08 -94.88 63.28 -174.72 177.86

179.35 404 63.14 -172.00 175.81 -107.41

-147.04 45.15 -179.37 157.82 -75.25 143.88 -179.41

179.25 600 62.98 -171.88 175.79 -106.72

-146.91 45.01 178.95 -94.66 76.84 -64.56 179.99

179.28 345 62.99 -171.85 175.60 -107.96

-146.26 42.21 -177.95 150.48 -81.12 74.94 179.11

179.29 580 63.16 -173.28 176.40 71.87

64.16 -173.18 175.94 93.03 56.06 45.41 -179.66

179.25 535 63.08 -173.93 176.48 69.05

63.13 -169.35 176.34 -51.87 -67.16 -36.13 178.48

179.27 557 63.21 -173.44 176.17 72.56

64.42 -174.25 176.95 -110.63 -153.79 156.15 -179.82

8.64 9.85

179.31 575 63.14 -173.04 176.20 73.58

64.69 -174.37 177.76 -151.56 -157.22 -57.38 178.86

8.66 9.72

179.21 559 63.08 -173.34 176.20 71.07

64.03 -171.80 175.97 -105.71 -146.70 45.11 -179.97

8.58 8.62

179.17 370 63.12 -172.94 174.92 -110.38

-146.21 38.13 -179.24 66.71 -157.08 154.93 -179.74

8.60 8.22

6.11 6.02

5.89 6.24

8.56 8.36

8.59 9.40

8.59 7.26

8.57 8.76

8.61 7.74

8.52 6.40

202


00 No. Confor- Rel. Index (01 +1 dl

mation energy r2 d2

179.26 614 63.21 -173.59 176.36

64.10 -173.36 175.97 64.75 -175.02 177.84

179.28 63.15 -173.92 176.16

*** 63.19 -172.22 176.08 -79.40 72.61 -179.86

456 eDeDeD 17.69

457 * eDeDeL eDeDqL 12.48

71.55 8.60 74.23 8.76

69.84 8.56 -33.56 6.33

eDeDqD

eDeDqL

eDeLaD

20.03

12.48

9.53

179.26 630 63.12 -173.38 176.11

63.46 -171.97 170.98 80.28 -63.66 -179.98

179.30 510 63.13 -173.91 176.16

63.19 -172.22 176.08 -79.37 72.65 -179.86

179.70 349 65.04 -178.04 -179.28

-70.17 137.64 179.65 55.64 42.13 178.08

458

459

460

68.76 8.50 81.32 7.59

69.86 8.56 -33.52 6.33

-27.81 7.55 6.19 5.30

179.04 63.01 -174.75 177.94

*** -80.65 70.91 179.59 -75.82 -36.09 -179.91

179.47 62.89 -173.00 176.70

*** -78.48 74.18 -179.93 -154.20 160.32 179.88

178.73 61.52 -172.22 174.26

*** -79.18 66.82 -176.00 -164.32 -55.64 178.63

179.09 62.24 -172.80 176.18

*** -80.18 69.46 179.98 -152.92 40.57 -179.09

178.94 62.04 -172.00 173.82

*** -78.41 70.65 -176.81 62.98 -178.37 178.56

179.29 62.84 -173.23 177.14

*** -78.28 74.60 179.47 -74.21 147.01 -179.47

179.52 574 63.74 -175.19 177.61

-69.70 141.54 179.25 77.08 -64.14 -179.91

-37.53 6.40 145.05 8.29

461 * eDeLaL eDqLaL 7.83

462 * eDeLbL eDqLbL 8.41

463 * eDeLdD eDqLdD 5.20

464 * eDeLdL eDqLdL 8.13

465 * eDeLeD eDqLeD 12.05

466 * eDeLeL eDqLeL 8.42

467 eDeLqD 15.06

-33.72 6.29 100.54 8.44

-37.29 6.11 SO.87 6.02

-36.39 6.27 93.70 7.29

-35.43 6.12 -71.13 7.08

-33.31 6.32 -175.92 9.18

-27.13 7.52 -2.06 5.49

203




43

179.24 468 * eDeLqL 63.13 -174.18 177.95 -35.24 6.37

469 eDgDaD 17.08

470 eDgDaL 14.89

471 eDgDbL 16.08

472 eDgDdD 15.61

473 eDgDdL 14.99

474 eDgDeD 20.05

475 eDgDeL 15.68

476 eDgDgD 22.55

477 eDgDgL 14.97

478 eDgLaD 6.25

479 eDgLaL 7.83

eDgLgL 7.53 *** -79.35 73.58 -179.73 179.09 -79.76 76.02 178.91

179.11 607 62.47 -172.34 171.50 80.33

80.04 -63.26 179.34 -154.91 54.93 45.97 -179.69

179.13 570 62.82 -173.91 173.68 78.07

78.17 -64.55 177.74 42.23 -78.91 -36.13 179.77

179.34 592 62.85 -173.22 173.03 80.24

79.78 -62.60 178.82 3.59 -151.81 158.53 -179.98

179.25 584 62.90 -175.14 173.39 77.47

78.99 -63.17 178.63 -36.95 -155.37 -56.21 178.09

179.35 573 63.57 -178.09 176.22 74.13

76.98 -64.07 176.10 -5.51 -150.61 37.83 -178.36

179.19 632 62.65 -172.56 171.89 79.82

79.71 -63.82 179.50 -173.29 63.51 -175.74 177.99

179.15 585 62.91 -173.61 173.91 79.76

78.94 -62.97 177.48 80.47 -75.01 147.98 -179.50

179.18 635 62.53 -172.11 171.62 al.94

80.03 -61.84 175.35 -167.45 78.59 -63.72 179.61

179.16 572 62.72 -172.91 172.69 79.37

79.39 -63.98 -179.78 78.74 -79.75 76.12 178.92

179.10 169 61.56 -169.65 174.78 -26.99

-74.85 77.83 179.71 -48.88 55.04 51.43 -179.54

179.04 291 63.00 -174.75 177.95 -37.53

-80.65 70.89 179.58 145.03 -75.82 -36.09 -179.91

a.73

7.48 a.39

7.38 4.90

7.45 6.99

7.38 5.84

7.22 4.69

7.47 9.23

7.41 7.34

7.46 a.58

7.46 6.51

6.12 5.11

6.40 a.29

204



mation energy r2 d2

179.48 8.41 309 62.88 -172.99 176.70

-78.48 74.18 -179.92 -154.20 160.33 179.87

480

481

482

483

484

485

486

487

eDgLbL

eDgLdD

eDgLdL

eDgLeD

eDgLeL

eDgLgD

eDgLgL

eLaDaD

-33.71 6.29 100.53 8.44

178.73 5.20 84 61.53 -172.23 174.26

-79.18 66.82 -175.99 -164.32 -55.65 178.62

-37.29 6.11 50.87 6.02

179.09 8.13 300 62.24 -172.80 176.19 -36.39 6.27

93.69 7.29 -80.18 69.47 179.97 -152.93 40.58 -179.09

178.93 12.05 487 62.04 -172.01 173.81

-78.41 70.65 -176.81 62.98 -178.35 178.56

-35.45 6.12 -71.15 7.08

179.28 8.42 310 62.86 -173.25 177.15

-78.26 74.60 179.47 -74.20 146.94 -179.47

179.56 14.38 565 61.47 -167.06 172.34

-71.68 82.32 178.09 78.33 -61.67 177.20

179.23 7.53 276 63.14 -174.18 177.95

-79.34 73.60 -179.72 -79.76 76.01 178.91

-33.30 6.32 -175.90 9.18

-21.72 6.02 -55.87 5.41

-35.23 6.37 179.11 8.73

-177.74 4.73 61 -65.85 154.87 179.47 25.43 5.81

56.34 44.01 177.36 -57.40 5.21 55.07 45.12 -179.07

-176.33 178.82 177.44

-179.93

-178.95 -176.06 -177.78 179.86

488 * eLaDaL gLaDaL

489 * eLaDbL gLaDbL

490 eLaDdD

491 * eLaDdL gLaDdL

-63.55 106.02 4.67 *** 57.02 37.54

-79.33 -35.07

-24.05 4.78 136.80 7.97

-65.57 101.83 4.14 *** 53.96 41.78

-155.49 159.85

-26.91 4.49 95.88 7.95

-179.27 -179.45 178.94 179.55

-179.16 -175.00 -177.42 -178.75

2.96 7 -66.28 124.51 54.47 45.37

-154.04 -56.83

-6.18 4.95 64.69 6.44

-65.01 108.64 3.13 *** 54.57 36.13

-159.33 44.59

-20.54 4.35 84.91 6.68

205




93

492 * eLaDeD gLaDeD

493 * eLaDeL gLaDeL

494 * eLaDgD

gL=DgD

495 * eLaDgL

gL&gL

496 * eLaLaD gLaLaD

497 * eLaLaL gLaLaL

498

499

500

501

eLaLbL

eLaLdD

eLaLdL

eLaLeD

502 * eLaLeL

gL&gL

503 eLaLgD

-65.87 8.93 *** 53.90

65.82

-63.95 5.20 *** 56.63

-79.07

-63.65 9.33 *** 52.15

76.34

-75.66 4.23 *** 55.48

-81.51

-80.19 5.83 *** -72.78

54.91

178.09 109.77 -169.60 47.40 178.16

-174.51 178.06

-176.71 106.59 178.89 39.45 177.56

146.08 -179.51

-179.91 110.33 -173.10 44.45 -178.00

-62.79 177.71

-179.16 82.39 -179.66 42.06 -177.21 75.24 178.97

-178.54 73.94 178.94

-35.32 179.10 45.05 -179.59

-12.36 4.24 -71.40 6.90

-23.42 4.80 172.68 8.97

-17.43 4.34 -67.28 5.41

-47.68 5.03 176.78 8.54

149.91 8.35 -159.40 8.32

-178.58 -80.32 73.74 -179.91 153.29 8.35

3.07 *** -70.91 -31.48 179.26 53.47 4.99 -70.56 -33.54 179.38

-179.87 5.03 72 -77.18 148.11 179.60 -135.88 8.56

-71.34 -31.95 178.26 2.20 6.67 -152.56 156.56 -179.77

-179.89 6.56 198 -77.21 144.06 178.11 -141.38 8.60

-72.28 -29.77 178.27 -35.65 5.52 -155.15 -57.31 178.52

-179.99 4.53 51 -77.06 155.21 -178.86 -118.78 8.15

-62.62 -33.04 176.34 36.50 4.49 -110.44

9.78 360 -76.32 -71.03 63.67

-79.63 2.98 *** -66.72

-81.16

12.22 497 -75.34 -70.74

40.93 178.74

-179.89 139.14 179.65 -145.56 8.71 -35.22 178.59 -177.87 9.06

-174.39 177.78

-178.66 75.56 177.93 155.89 8.40

-39.66 177.52 67.68 5.77 73.02 -179.70

-179.86 136.12 179.73 -147.72 8.70 -35.83 176.00 -173.40 8.50

78.10 -64.22 179.93

206


00 No. Confor- Rel. Index 41 tl dl

mation energy r2 d2

504

505

506

507

508

509

510

511

512

513

eLaLgL

eLbLaD

eLbLaL

eLbLbL

eLbLdD

eLbLdL

eLbLeD

eLbLeL

eLbLgD

eLbLgL

514 * eLdDaD gLdDaD

515 * eLdDaL gLdDaL

4.25

7.56

5.92

6.02

7.07

6.39

10.08

6.31

12.62

5.33

6.26

3.11

37 -75.51 -65.74 -81.16

279 -73.35 -153.83

54.44

137 -72.78 -155.08 -72.83

148 -73.74 -154.97 -154.54

240 -73.39 -154.33 -158.12

188 -72.91 -155.16 -150.04

378 -73.94 -155.11

63.47

176 -74.04 -154.57 -75.11

519 -72.95 -154.65

77.69

95 -72.91 -155.15 -80.20

-77.87 *** -160.11

55.16

-80.22 *** -165.97

-83.20

-179.88 139.34 177.65 -142.00 8.60 -39.60 176.35 67.02 5.70 73.35 -179.63

-179.83 142.44 -178.83 166.51 10.13 158.53 179.73 29.61 6.95 46.35 -179.63

-179.83 140.90 -178.66 162.74 10.10 160.29 179.58 -121.16 8.65 -35.39 179.82

-179.86 140.92 -178.91 162.89 10.10 159.88 179.68 -172.44 10.75 157.75 -179.92

-179.83 142.19 -178.78 165.47 10.12 159.23 -179.96 146.50 9.91 -57.45 179.01

-179.82 140.43 -178.72 161.85 10.09 160.37 178.97 -170.61 9.74 44.58 -179.86

-179.85 143.07 -179.19 165.63 10.14 157.61 179.32 10.84 8.75

-175.41 177.93

-179.86 141.92 -178.94 164.38 10.12 159.51 179.42 -90.70 9.41 144.74 -179.39

-179.84 137.00 -178.89 158.74 10.04 159.16 177.11 18.06 7.08 -64.21 179.82

-179.84 136.70 -178.76 159.39 10.03 159.11 -179.26 -94.96 8.46 75.65 179.03

-178.78 75.38 -179.54 60.00 6.56

-55.62 178.30 -164.08 8.87 45.34 -179.62

-177.62 67.58 -178.79 48.24 6.03

-53.88 172.05 29.68 5.44 -39.05 179.37

207




43

-178.65 71.88 -179.26

-55.87 178.16 154.07 -179.62

-178.80 73.80 -177.52

-52.71 177.07 -56.35 177.25

516 * eLdDbL gLdDbL

517 * eLdDdD gLdDdD

518 * eLdDdL gLdDdL

519 * eLdDeD gLdDeD

520 * eLdDeL gLdDeL

521 * eLdDgD gLdDgD

522 * eLdDgL

gLdDgL

523 * eLdLaD

-79.76 *** -161.43

-155.31

55.22 6.39 -7.36 8.07 4.84

-77.72 *** -163.91

-153.21

56.73 6.36 -39.32 6.86 5.21

3.28

-177.87 68.03 -178.97

-55.67 175.42 39.11 179.75

-178.77

-80.34 *** -164.96

-154.15

48.49 6.11 -13.62 6.04

-78.51 *** -159.96

63.92

74.59 -179.52 59.35 6.54 -55.75 178.16 177.58 9.84 8.82

-175.08 177.86

-178.93 76.76 -179.20

-54.95 177.44 146.92 -179.45

62.15 6.62 74.77 8.03

-178.73 74.80 -179.55 60.71 6.53

-54.70 175.15 -177.02 9.04

-77.27 *** -159.89

-73.16 5.11

11.33 -78.27

*** -159.68 78.57 -63.95 179.81

-178.75 74.99 -179.35

-56.20 179.66 74.98 179.26

-77.91 *** -159.92

-80.09

59.50 6.56 69.82 6.92 4.10

gLdLaD 5.38

524 eLdLaL 6.55

525 eLdLbL 6.18

526 eLdLdD 7.40

527 eLdLdL 6.74

-177.80 67.81 179.53 45.44 -173.63 45.41 -179.12

-179.87 136.91 -179.75 42.94 -179.57

-34.81 180.00

-179.88 142.08 179.20 39.81 -179.43

156.83 -179.87

-81.59 *** -158.80

53.68

84.47 7.05 -73.84 6.34

197 -73.86 -148.51 -73.92

162.53 9.39 124.19 8.12

165 -74.87 -148.36 -156.20

166.06 9.42 69.77 8.38

-179.89 140.97 179.18 40.55 -179.02

-56.91 178.78

-179.88 136.42 -179.88 42.04 179.94 45.76 -179.88

265 -75.05 -147.25 -159.28

166.11 9.41 30.94 6.33

212 -73.55 -148.24 -151.73

162.14 9.37 73.22 7.15

208


00 No. Confor- Rel. Index 41 +1 dl

mation energy r2 d2

528 eLdLeD

529 * eLdLeL gLdLeL

530 * eLdLgD gLdLgD

531 * eLdLgL

gLdLgL

532 * eLeDaD gLeDaD

533 * eLeDaL gLeDaL

534 * eLeDbL gLeDbL

535 * eLeDdD gLeDdD

536 * eLeDdL gLeDdL

537 * eLeDeD gLeDeD

538 * eLeDeL gLeDgL

539 * eLeDgD gLeDgD

-179.87 10.39 397 -74.88 144.03 -179.61 169.46 9.51

-150.34 48.34 -179.38 -94.31 8.43 63.31 -174.50 177.81

-178.58 -80.46 73.43 178.29 96.13 7.45

5.24 *** -151.79 40.66 -178.89 154.90 9.40 -76.54 143.07 -179.40

-178.61 -79.70 73.87 179.05 98.05 7.56

11.25 *** -153.19 46.55 179.61 -90.35 7.16 76.90 -63.67 178.86

-178.57 -80.26 73.54 178.37 96.13 7.44

4.19 *** -151.38 39.92 -177.71 150.64 8.80 -80.95 75.60 178.93

-179.35 -79.56 75.16 -179.71 -72.38

10.18 *** 63.37 -175.92 176.78 88.44 55.51 44.84 -179.44

-179.11 -80.21 74.39 -179.98 -75.52

8.26 *** 62.58 -171.99 177.06 -56.92 -68.56 -35.80 178.85

-179.18 -79.99 75.07 179.49 -73.20

8.68 *** 63.49 -175.27 177.36 -113.23 -153.86 157.03 -179.88

-179.15 -79.95 74.93 179.68 -72.61

9.96 *** 63.65 -175.77 177.94 -154.63 -157.56 -57.47 178.95

7.35 7.56

7.42 6.55

7.40 9.86

7.38 9.74

-179.13 -80.05 74.73 179.73 -74.65 7.41

8.94 *** 63.12 -173.48 176.40 -109.56 8.69 -147.53 44.73 -179.93

-179.25 -80.51 74.17 179.94 -74.87 7.41

12.77 *** 63.01 -174.32 176.22 71.94 8.66 64.65 -174.91 177.81

-179.20 -79.74 75.35 179.39 -74.73 7.42

7.45 *** 62.57 -173.37 176.77 -34.86 6.35 -78.98 73.57 179.75

-179.48 -79.13 76.05 179.94 -74.46 7.39

14.76 *** 62.82 -174.17 172.54 77.92 7.44 79.65 -63.65 179.80

209



mation energy T2 d2

540 * eLeDgL gLeDgL

541 * eLeLaD eLgLaD

542 eLeLaL

543 eLeLbL

544 * eLeLdD eLgLdD

545 eLeLdL

546 * eLeLeD gLgLeD

547 eLeLeL

548 eLeLgD

549 eLeLgL

550 * eLgDaD

gLgDaD

551 eLgDaL

-179.20 -79.73 75.33 179.39 -74.74

7.45 *** 62.56 -173.36 176.77 -34.85 -78.97 73.57 179.76

-179.88 -75.33 153.39 -179.68 -85.17

5.22 *** -62.54 115.09 -176.60 -12.66 54.87 40.43 178.45

-179.82 6.25 170 -74.76 141.86 -179.92 -112.30

-75.08 143.83 -179.86 -142.71 -73.55 -35.07 179.93

-179.86 6.16 162 -75.54 142.12 179.97 -110,.30

-72.85 144.96 -178.86 168.04 -154.94 158.87 180.00

-179.87 -74.31 143.30 -179.32 -113.02

5.25 *** -77.56 75.27 -178.84 60.66 -159.95 -55.81 178.79

-179.83 6.63 204 -74.81 141.56 -179.93 -110.00

-73.03 140.09 -179.63 164.05 -151.11 44.39 -179.80

-178.89 -79.24 77.04 179.02 -177.91

7.98 *** -78.08 76.60 179.70 -70.37 63.80 -175.12 177.91

-179.84 6.44 191 -75.48 143.21 -179.96 -111.10

-74.34 146.89 -179.91 -106.88 -74.86 145.53 -179.44

-179.85 12.07 489 -74.43 136.73 178.87 -107.61

-65.67 134.46 -175.73 -6.75 74.89 -63.35 177.58

7.42 6.35

8.08 4.57

9.10 8.76

9.05 10.19

8.27 6.59

8.99 9.47

8.74 7.32

9.11 9.07

8.74 5.07

-179.83 5.56 112 -75.07 141.18 -179.87 -112.24 9.09

-74.12 145.57 -178.47 -111.86 8.36 -80.19 75.99 178.88

-179.82 -77.97 78.35 178.74 -63.11 5.74

12.10 *** 77.29 -62.46 176.47 -157.30 8.35 55.90 45.00 -179.67

-179.90 8.46 311 -68.66 156.57 177.89 14.35 5.83

78.35 -61.86 179.09 57.00 5.30 -64.91 -42.88 179.05

210


00 No. Conf or- Rel. Index 41 Sl

mation energy r2

552 eLgDbL

553 * eLgDdD gLgDdD

554

555

556

557

eLgDdL

eLgDeD

eLgDeL

* eLgDgD gLgDgD

558 * eLgDgL

559

560

561

562

563

- - sLsD+

eLgLaD

eLgLaL

eLgLbL

eLgLdD

eLgLdL

-179.12 10.30 390 -68.39 136.40 -176.35 -5.72 5.15

75.42 -62.61 177.03 -1.44 6.69 -152.94 158.46 179.20

-179.89 -65.46 115.19 -175.20 -24.52 4.79

10.90 *** 74.66 -61.82 174.81 -39.18 5.55 -153.75 -56.65 178.37

-176.88 10.04 375 -73.65 157.17 174.01 9.04 6.20

78.71 -66.42 -175.53 -3.59 5.49 -160.08 57.89 175.92

179.75 15.48 579 -71.25 142.60 -179.79 -1.30 5.46

76.55 -63.39 178.19 -175.66 9.10 64.14 -175.52 177.98

179.87 12.49 512 -71.67 159.23 179.60. 18.74 5.78

77.75 -59.91 174.56 86.40 7.32 -65.16 154.53 -179.76

-179.89 -77.57 78.80 178.92 -60.92 5.57

17.33 *** 77.16 -60.57 171.10 -169.45 8.51 80.28 -63.37 179.73

-179.89 -68.06 113.59 -177.34 -28.06 5.02

8.89 *x* 75.62 -63.09 177.61 75.80 6.15 -78.96 75.73 178.83

-179.84 5.75 125 -74.73 144.47 -179.52 -107.87 8.26

-75.01 83.69 179.52 -45.27 5.09 55.77 45.40 -179.78

-179.82 4.89 67 -74.14 142.41 -178.55 -115.64 8.35

-79.90 73.88 179.54 148.08 8.38 -75.07 -35.37 -179.95

-179.87 5.40 100 -75.34 140.00 -179.39 -118.24 8.41

-79.58 75.63 179.84 102.31 8.56 -154.31 156.81 -179.07

-179.87 5.25 91 -74.29 143.15 -179.32 -113.17 8.27

-77.56 75.27 -178.84 60.65 6.59 -159.96 -55.81 178.79

-179.82 5.12 77 -74.33 142.70 -179.01 -115.52 8.35

-79.72 73.64 179.35 98.02 7.55 -151.99 42.58 -179.57

211


00 NO. Confor- Rel. Index 41 %l dl


43

564 eLgEeD 8.75

565 eLgLeL 5.57

566 eLgLgD 11.41

567 eLgLgL 4.52

568 gDaDaD 13.09

569 gDaDaL 13.17

570 gDaDbL 12.54

571 gDaDdD 13.25

572 gDaDdL 13.09

573

574

575

gDaDeD 17.86

gDaDeL 13.31

gDagD 18.39

322 -75.34 -78.26 63.59

115 -75.10 -79.22 -74.87

451 -74.98 -77.77 77.23

50 -74.54 -79.79 -80.47

533 77.76 56.80 54.33

537 77.76 55.04

-75.35

514 77.60 54.37

-156.76

539 77.87 54.82

-161.54

534 77.74 54.62

-152.52

616 77.63 55.32 64.72

541 77.69 54.66

-76.90

622 77.63 53.21 75.72

-179.85 145.49 179.21 -112.30 76.30 -179.25 -69.94

-175.15 177.95

-179.87 140.66 -178.82 -116.61 76.16 179.29 -175.84

145.52 -179.44

-179.83 141.98 179.47 -114.63 77.61 178.77 -64.40

-63.75 179.12

-179.84 139.17 -178.77 -119.14 74.56 -179.13 178.88 75.32 179.04

177.15 -62.74 176.79 -157.14 37.52 178.51 -63.62 40.30 178.99

177.09 -63.92 -179.98 -156.85 43.31 -178.90 148.53

-34.36 -179.98

177.21 -64.46 -179.25 -157.75 42.97 -178.05 97.05

157.33 -179.90

177.07 -63.89 -179.51 -157.35 41.52 -177.46 55.35

-56.54 178.82

177.08 -64.09 -179.60 -157.12 43.62 -178.68 99.43 45.54 -179.79

177.19 -65.03 -177.40 -153.14 55.16 177.99 -65.06

-173.04 177.60

177.20 -64.08 -179.87 -157.13 44.29 -178.78 -177.31

142.13 -179.42

177.15 -64.58 -178.69 -157.18 50.38 -177.34 -61.39

-63.64 178.60

8.29 7.28

8.39 9.25

8.36 5.84

8.41 8.77

8.28 5.34

8.29 8.19

8.28 8.06

8.26 6.03

8.29 7.33

8.38 7.02

8.30 8.95

8.33 5.34

212



mation energy r2 d2

576 gDaDgL 12.24

577 gDaLaD 11.96

578 gDaLaL 8.49

579 gDaLbL 9.69

580 gDaLdD 10.90

581 gDaLdL 8.83

582 gDaLeD 14.56

583 gDaLeL 9.74

584 gD&gD 16.94

585 gDaLgL 8.74

586 gDbLaD 13.25

587 gDbLaL 12.35

177.15 500 77.68 -64.15 -179.70 -157.40

54.59 44.19 -177.46 179.14 -80.98 75.69 178.88

178.86 482 76.06 -64.60 176.94 42.09

-77.36 -36.47 178.62 -160.82 55.02 45.00 -179.59

178.51 314 75.76 -65.20 176.72 39.39

-78.69 -41.43 176.45 36.20 -77.64 -29.66 179.24

173.04 354 80.04 -60.58 175.08 57.37

-69.35 -25.16 176.51 16.03 -144.06 160.88 179.96

176.88 424 76.69 -65.57 179.26 34.66

-83.49 -46.87 -178.38 -59.43 -163.23 -58.48 -177.37

179.42 324 75.84 -65.16 178.47 48.'64

-73.74 -27.87 176.97 14.06 -139.68 44.54 178.67

178.93 567 76.19 -64.54 177.34 43.63

-76.03 -36.90 178.50 -179.41 63.72 -174.77 177.84

177.85 358 76.41 -63.51 173.63 39.14

-78.44 -42.15 175.92 60.77 -85.42 143.33 -179.34

178.82 604 76.21 -64.45 177.20 / 45.'13

-75.34 -36.05 175.58 -173.65 78.36 -64.00 179.79

179.41 321 75.43 -64.53 174.93 38.07

-78.56 -43.13 177.43 63.48 -81.94 74.21 179.87

178.19 540 76.96 -64.02 177.89 5.86

-153.02 138.43 -178.59 4.10 53.43 44.16 -178.99

177.72 506 77.74 -63.43 179.10 0.91

-152.96 157.65 179.86 -125.96 -73.07 -34.68 179.78

8.29 8.56

4.71 8.36

4.68 4.48

5.06 6.40

4.91 6.76

4.82 4.49

4.77 9.10

4;56 6.65

4.75 8.51

4.69 5.76

6.53 6.29

6.88 8.71

213


00 No. Confor- Rel. Index 41 Sl dl

mation energy +2 62

588

589

590

591

592

593

694

595

596

597

gDbLbL 12.26 501 77.62 -153.21 -154.89

gDbLdD 13.34 543 77.57 -152.85 -158.77

gDbLdL 12.72 520 77.67 -153.13 -150.58

177.87 -63.50 178.93 0,84 6.86 156.81 -179.95 -178.16 10.73 157.98 -179.94

177.88 -63.61 179.02 1.97 6.83 155.08 -179.64 139.45 9.83 -57.41 179.06

177.81 -63.43 178.92 0.58 6.87 157.23 179.35 -176.38 9.76 45.12 -179.88

178.44 gDbLeD 16.35 596 77.51 -62.71 177.43 4.14 6.72

-151.69 152.77 -179.64 2.51 8.56 63.02 -174.48 177.70

177.79 gDbLeL 12.52 513 77.66 -63.61 179.22 0.50 6.89

-153.16 157.49 179.58 -93.32 9.38 -74.58 142.25 -179.35

178.28 gDbLgD 17.99 618 76.95 -63.41 176.58 6.60 6.48

-152.09 139.45 -178.37 -7.17 6.47 75.60 -64.43 179.40

gDbLgL 11.46 455 77.70 -152.91 -79.72

gDdDaD 13.05 532 77.35 -153.77

55.81

gDdDaL 10.01 374 78.83 -163.36 -72.70

177.72 -63.45 179.07 1.10 6.87 158.19 -179.08 -97.00 8.48 75.97 178.90

177.80 -62.88 177.61 -35.99 5.63 -55.66 176.06 -168.16 8.91 44.99 -179.64

173.04 -65.84 -176.98 -45.61 6.19 -55.68 -179.05 44.40 6.06 -40.41 -177.37

177.48 gDdDbL 11.65 461 77.38 -63.56 178.62 -37.40 5.70

-155.23 -55.23 176.09 -7.08 7.94 -152.84 152.87 -179.44

176.86 598 * gDdDdD 76.70 -65.56 179.23 34.64 4.91

gDaLdD 10.90 *** -83.51 -46.89 -178.38 -59.46 6.76 -163.22 -58.48 -177.37

177.35 599 gDdDdL 9.25 337 77.09 -63.61 177.77 -37.49 5.69

-154.75 -55.52 175.87 -13.39 6.02 -151.16 41.60 179.72

214



;,' :21 rl dl

mation energy %-2 d2 Jr3 03

600

601

602

603

604

605

606

607

608

609

610

611

177.92 gDdDeD 15.60 583 77.23 -63.15 177.77

-154.23 -55.82 176.11 64.39 -174.95 177.81

176.85 gDdDeL 11.71 464 78.49 -61.57 178.08

-148.45 -55.16 176.11 -69.79 147.75 -179.45

177.86 gDdDgD 18.14 620 77.19 -63.24 177.74

-154.22 '-54.52 172.23 79.72 -63.70 179.85

177.36 gDdDgL 10.37 395 77.46 -62.75 177.35

-151.62 -55.98 177.00 -79.25 75.07 179.11

179.17 gDdLaD 10.21 387 75.48 -63.34 173.20

-147.85 49.00 -173.19 54.32 44.99 -179.65

176.73 gDdLaL 10.57 405 77.07 -64.88 178.28

-150.93 36.95 -178.96 -76.85 -34.04 -179.94

177.57 gDdLbL 9.87 364 76.96 -63.49 176.27

-148.23 38.57 -177.65 -154.85 159.35 179.94

176.93 gDdLdD 12.08 491 77.01 -65.33 179.87

-107.81 45.40 -177.52 -160.72 -55.85 178.76

179.49 gDdLdL 10.26 388 76.02 -63.38 174.87

-145.09 34.23 -177.66 -154.88 44.19 -179.47

178.59 gDdLeD 15.19 576 76.57 -63.74 176.58 -3.44 4.61

-148.95 38.53 -178.07 -102.30 8.48 62.97 -176.24 178.15

-36.72 5.66 173.30 9.81

-28.43 5.46 72.02 7.88

-35.78 5.56 179.44 9.05

-33.89 5.60 65.15 6.67

-2.38 4.50 -73.63 6.21

-5.18 4.76 116.79 7.93

'-2.55 4.61 69.17 8.33

40.27 4.95 31.21 5.81

-2.24 4.43 62.43 6.68

176.77 gDdLeL 10.90 425 77.24 -64.42 177.81 -5.62 4.75

-151.71 37.86 -178.65 149.61 9.34 -79.75 143.49 -179.43

179.65 gDdLgD 16.99 605 76.13 -61.76 172.38 12.22 4.64

-139.73 66.53 -174.58 -73.82 6.39 74.78 -63.39 177.73

215



mation energy r2 d2

612 gDdLgL 9.82

613 gDeDaD 17.56

,614 gDeDaL 15.55.

615 gDeDbL 15.94

616 gDeDdD 17.24

617 gDeDdL 16.19

618 gDeDeD 20..03

619 * gDeDeL gDeDgL 14.72

629 gDeDgD 22.12

621 gDeDgL 14.72

176.64 361 77.28 -64.49 178.10 -5.47

-151.33 37.58 -177.64 147.96 -81.56 75.34 179.00

177.31 612 77.45 -64.42 179.89 -176.02

63.10 -174.76 176.42 89.95 55.80 44.96 -179.56

581 77.39 ~64.55 62.46 -171.94

-68.77 -35.68

588 77.48 -64.23 63.29 -174.89

-153.76 156.93

609 77.44 -64.36 63.45. -175.38

-157.49 -57.47

594 77.43 -64.42 62.92 -173.13

-147.40 44.78

631 77.41 -64.46 62.84 -173.97 64.70 -174.90

77.47 -64.17 *** 62.45 -173.35

-79.12 73.55

177.35 179.98 -177.44 177.11 -57.04 178.87

177.36 179.43 -175.73 177.25 -112.69

-179.88

177.33 179.64 -175.12 177.86 -154.18 178.95

177.34 179.73 -176.96 176.33 -109.09

-179.94

177.41 179.79 -176.79 176.13 72.33 177.81

177.34 179.29 -177.27 176.80 -34.95 179.74

177.31 633 77.50 -64.21 179.52 -178.98

62.48 -173.05 171.79 79.12 79.99 -63.61 179.89

9.12 6.35

177.34 568 77.47 -64.17 179.28 -177.27

62.45 -173.34 176.80 -34.92 -,79.10 73.57 179.74

178.98 622 * gDeLaD 76.56 -64.03 177.57 92.74 7.04

g$lgLaD 10.94 *** -64.34 107.88 -173.71 -18.31 4.30 53.,73. 41.36 -179.24

4.75 8.76

9.13 7.61

9.12 6.55

9.12 9.85

9.13 9.73

9.12 8.68

9.12 8.67

9.12 6.35

9.11 7.48

178.26 623 gDeLaL 12.02 484 77.18 -63.30 177.54 79.10 7.21

-74.86 148.96 -179.87 -136.15 8.66 -73.07 -34.68 179.83

216


00 No. Confor- Rel. Index 41 rl

mation energy T2

178.24 -63.52 177.95 81.51 7.26 147.18 -179.06 170.81 10.20 158.59 -179.98

178.53 -64.70 179.70 76.41 6.22 73.62 -178.16 59.32 6.51

-55.87 178.84

624 gDeLbL 11.92 480 77.18 -72.98

-155.02

625 * gDeLdD 76.77 gDgLdD 11.03 *** -78.58

-160.19

178.21 -63.44 177.79 81.04 7.24 626 gDeLdL 12.40 509 77.18

-73.47 -150.78

146.43 -179.84 171.43 9.53 44.80 -179.86

179.45 -63.51 176.24 74.11 6.02 627 * gDeLeD 76.40

GDgLeD 14.34

628 gDeLeL 12.23

629 gDeLgD 17.87

*** -79.18 74.12 -177.16 -70.49 63.01 -174.53 177.87

178.32 -63.49 177.89 79.74 148.66 180.00 -104.05 143.33 -179.37

7.16

630 gDeLgL 11.20

631 gDgDa 19.63

632 gWD& 17.00

633 gDgDbL 18.45

634 gDgDdD

635 gDgDdL

18.43

17.43

498 77.15 -74.31 -74.84

7.23 8.99

178.56 -63.65 177.39 87.13 139.31 -177.24 -2.58 -63.49 178.04

178.40 -63.56 177.75 79.15 149.61 -178.70 -107.21 75.78 178.92

177.21 -63.04 176.84 -168.95 -63.31 178.36 -156.79 45.47 -179.66

617 76.87 -68.09 75.48

7.28 5.23

444 77.03 -74.80 -80.00

7.21 8.25

629 77.64 77.89 55.27

a.48 8.36

177.12 -61.74 174.56 -168.69 -63.49 178.33 48.94 -34.78 179.70

606 77.88 78.64

-73.62

a.48 5.04

177.19 177.56 -168.18 177.95 3.17

-179.89

177.20 176.93 -168.93 178.30 -37.99 178.41

177.18 176.60 -168.77 176.78 -1.62

-179.16

624 77.70 -63.22 78.01 -62.53

-151.24 157.74

8.47 6.84

623 77.64 -63.09 77.81 -63.04

-155.33 -56.58

8.48 5.79

611 77.74 -62.79 77.62 -63.26

-148.83 39.85

a.47 4.69

217



mation energy $3

r2 d2

636 gDgDeD 22.44 177.24

-62.84 176.58 -169.10 -63.67 178.57 -175.11

-175.32 177.91

177.21 -64.85 -178.50 -168.73 -63.02 175.70 76.07 146.57 -179.43

8.49 9.16

637 gDgDeL 18.03

638 gDgDgD 24.89

639 gDgDgL 17.19

640 gDgLaD

641 gDgL&

642 gDgLbL

643 gDgLdD

644 gDgLdL

645 gDgLeD

11.17

10.77

11.09

11.03

10.88

14.34

646 gDgLeL 11.34

647 gDgLgD 16.64

634 77.71 77.89 63.77

619 77.55 75.68

-76.48

8.44 7.01

177.18 176.71 -167.56 174.20 -169.12 179.71

177.11 179.57 -169.23 178.44 75.17 179.46

176.65 178.48 84.74

-179.58 -42.00 -179.98

636 77.68 -62.93 77.94 -61.83 79.02 -63.70

8.43 8.54

8.48 6.20

608 77.71 -63.93 76.54 -63.93

-79.97 75.07

442 77.88 -63.48 -73.10 85.84 -55.89 43.93

6.65 4.92

177.90 -64.69 -179.46 75.83 73.02 179.85 147.70

-35.06 -179.97

178.55 -64.57 179.36 74.35 73.51 -179.18 100.17

156.99 -179.89

178.52 -64.71 179.72 76.39 73.59 -178.15 59.31

-55.87 178.84

415 77.17 -80.30 -75.09

6.26 8.36

437 76.78 -80.77

-154.82

6.16 8.48

433 76.77 -78.60

-160.17

6.22 6.51

178.51 -64.69 179.69 74.14 71.66 -179.61 96.65 43.06 -179.60

179.46 -63.51 176.25 74.10 74.11 -177.16 -70.49

-174.53 177.87

423 76.78 -80.81

-152.51

6.14 7.47

564 76.39 -79.18 63.02

6.02 7.16

177.93 -64.69 -179.57 76.88 75.29 179.53 -176.03

144.41 -179.42

450 77.15 -79.65 -74.81

6.32 9.23

177.36 -64.27 179.14 78.11 77.08 177.97 -65.18

-63.64 179.57

601 77.31 -78.54 77.66

6.37 5.89

218



mation energy 42 t2 d2

93

177.92 389 77.12 -64.72 -179.62 75.73 6.24

-80.17 73.83 -178.93 178.60 8.76 648

649

650

651

WgLgL

gLaDaD

gLaDaL

gLaDbL

10.27

-80.39 75.44 178.99

3.84 19 -63.51 54.46 55.23

4.67 58 -63.57 57.03

-79.37

4.14 30 -65.56 53.96

-155.50

652 * qLaDdD GLaDaD ,2.96

-66.27 *** 54.47

-154.04

653 gLaDdL 3.13 12 -65.01 54.56

-159.33

654 gLaDeD 8.93 178.09

327 -65.87 109.77 -169.59 -12.36 4.24 53.90 47.40 178.17 -71.39 6.90 65.83 -174.51 178.06

655 gLaDeL 5.36 97 -76.19 55.50

-78.70

656 gLaDgD 9.33 343 -63.66 52.14 76.31

657 gLaDgL 4.23 35 -75.64 55.49

-81.53

658 gLaLaD 5.83 130 -80.19 -72.72 54.89

659 gLaLaL 3.07 10 -80.33

179.26 114.96 -175.42 38.81 178.81 41.40 179.10

-12.83 4.45 -62.34 5.18

-176.32 106.02 178.82 37.53 177.45

-35.02 -179.93

-178.95 101.84 -176.06 41.77 -177.77

159.85 179.86

-179.27 124.49 -179.45 45.37 178.93

-56.83 179.56

-24.06 4.78 136.77 7.97

-26.91 4.49 95.87 7.95

-6.20 4.95 64.69 6.44

-179.15 108.64 -174.99 36.14 -177.42 44.59 -178.75

-20.55 4.35 84.92 6.68

-179.30 81.61 -179.67 42.11 -178.50

143.12 -179.46

-48.19 5.06 179.10 8.94

-179.90 110.34 -173.10 44.43 -177.97

-62.80 177.70

-179.16 82.42 -179.66 42.05 -177.20 75.21 178.98

-178.;53 73.96 178.93

-35.33 179.13 45.07 -179.58

-178.57 73.73 -179.92

-17.44 4.34 -67.30 5.41

-47.65 5.03 176.75 8.54

149.97 8.35 -159.40 8.32

153.29 8.35 -70.88 -31.52 179.27 53.44 4.99 -70.57 -33.52 179.38

219



mation energy r2 d2

660

661

662

663

664

665

666

667

668

669

670

671

gLaLbL

gLaLdD

gLaLclL

gLaLeD

gLaLeL

gLaLgD

gLaLgL

gLbLaD

gLbLaL

gLbLbL

gLbLdD

gLbLclL

4.04

5.19

3.40

8.32

4.30

10.76

2.98

6.78

5.23

5.19

6.29

5.64

26 -79.47 -72.25

-151.82

82 -80.52 -74.80

-156.85

16 -80.49 -64.72

-108.69

307 -80.37 -72.03 63.63

40 -79.46 -69.34 -79.92

413 -80.00 -71.71 77.99

8 -79.63 -66.73 -81.15

-178.71 75.96 178.13 153.18

-30.53 178.37 3.70 158.36 -179.90

-178.47 73.59 178.18 147.87

-31.59 179.46 -38.56 -57.08 178.58

-178.54 72.99 -178.02 159.88

-32.76 178.04 39.08 39.32 178.17

-178.60 74.04 179.12 150.68

-36.20 178.87 -178.45 -174.72 177.83

-178.72 76.28 176.85 153.62

-38.78 176.77 71.55 134.07 -179.25

-178.58 74.38 .179.08 151.77

-36.43 176.35 -173.79 -64.16 179.83

-178.66 75.56 177.93 155.88

-39.66 177.52 67.68 73.01 -179.70

8.35 6.65

8.30 5.68

8.38 4.64

8.36 9.08

8.38 6.73

8.35 8.50

8.40 5.77

-179.02 219 -79.60 76.56 179.22 104.19 8.59

-152.89 156.60 179.65 25.99 6.84 54.50 45.44 -179.50

-179.08 89 -79.09 77.55 179.18 103.38 8.60

-153.43 159.43' 179.72 -123.45 8.67 -72.87 -34.74 179.75

-179.05 83 -79.65 76.74 179.19 102.46 8.57

-153.68 159.01 179.77 -174.76 10.74 -154.54 157.89 -179.94

-179.03 174 -79.62 76.64 179.23 -103.61 8.59

-153.24 157.62 -179.94 143.08 9.87 -158.38 -57.48 179.05

-179.05 116 -79.25 77.27 179.14 102.59 8.58

-153.61 159.48 179.08 -172.93 9.75 -150.07 45.03 -179.89

220



mation energy r2 d2

672

673

674

675

676

677

678

679

680

681

682

683

gLbLeD

gLbLeL

gLbLgD

gLbLgL

gLdDaD

gLdDaL

gLdDbL

gLdDdD

gLdDdL

gLdDeD

gLdDeL

gLdDgD

9.41

5.43

11.59

4.37

6.26

3.11

4.84

5.21

3.28

8.82

5.11

11.33

-179.12 346 -79.30 77.64 178.99 103.51 8.60

-153.66 158.05 179.30 9.99 8.71 63.52 -174.80 177.81

-179.04 105 -79.88 76.27 179.29 102.03 8.56

-153.71 158.62 179.40 -92.03 9.37 -74.80 142.38 -179.34

-178.93 459 -79.87 75.64 179.12 100.81 8.53

-154.10 157.05 177.37 14.33 7.00 77.56 -64.24 179.82

-179.01 44 -79.42 76.57 179.30 102.33 8.57

-153.94 159.25 -179.32 -95.52 8.46 -79.80 75.83 178.95

-178.78 171 -77.85 75.43 -179.53 60.05 6.56

-160.11 -55.62 178.29 -164.07 8.87 55.17 45.32 -179.62

11 -80.21 -165.98 -83.19

64 -79.76 -161.43 -155.31

85 -77.71 -163.90 -153.19

13 -80.35 -164.99 -154.17

323 -78.51 -159.95

63.92

76 -77.28 -159.89 -73.17

449 -78.25 -159.68

-177.62 67.59 -178.78 48.24

-53.88 172.06 29.71 -39.05 179.37

-178.64 71.87 -179.26 55.21

-55.87 178.16 -7.36 154.07 -179.62

-178.79 73.77 -177.52 56.71

-52.71 177.06 -39.29 -56.34 177.24

-177.87 68.00 -178.96 48.43

-55.67 175.40 -13.64 39.09 179.75

-178.77 74.59 -179.51 59.36

-55.76 178.16 177.58 -175.08 177.86

-178.93 76.75 -179.20 62.16

-54.95 177.44 74.75 146.96 -179.45

-178.75 74.84 -179.55 60.76

-54.70 175.15 -177.02

6.03 5.44

6.39 8.07

6.36 6.86

6.11 6.04

6.54 9.84

6.62 8.03

6.53 9.04

78.57 -63.94 179.81

221


00 NO. Canfor- Rel. Index 41 Tl dl _.__ --___-- _.--.

mation enerov r2 d2 __

684 WdwL 4.10 29 -77.92 -159.90

-80.09

685 gLdLaD 5.38 98 -81.60 -158.79

53.67

686 gLdLaL 4.92 68 -80.58 -150.39 -74.62

687 gLdLbL 4.69 59 -80.07 -151.32 -155.43

688 gLdLdD 5.46 108 -81.55 -151.83 -160.68

689 gLdLdL 5.15 79 -80.33 -150.72 -151.15

690 gLdLeD 9.17 334 -81.03 -151.14 40.83 -179.24 -100.56 8.51

63.12 -175.73 178.03

691 gLdLeL 5.24 90 -80.46 -151.79 -76.54

692 gLdLgD 11.25 446 -79.67 -153.12

76.90

693 gLdLgL 4.19 -178.57

32 -80.27 73.56 178.37 96.18 7.44 -151.35 39.94 -177.72 150.66 8.80

694 gLeDaD 10.18

695 gLeDaL 8.26

-80.95 75.60 178.94

-179.34 384 -79.59 75.12 -179.70 -72.44 7.35

63.36 -175.89 176.78 88.47 7.56 55.51 44.84 -179.44

-179.12 304 -80.19 74.45 180.00 -75.51 7.42

62.57 -171.94 177.05 -56.86 6.55 -68.54 -35.81 178.85

-178.74 74.98 -179.37

-56.19 179.66 74.98 179.26

-177.79 67.80 179.53 45.42 -173.62 45.41 -179.12

-178.53 73.03 178.53 39.61 -179.06

-34.75 180.00

-178.62 74.00 178.23 40.50 -178.75 157.91 -179.94

-178.24 71.03 177.85 37.95 -177.60

-56.90 178.96

-178.54 73.24 178.55 40.47 -179.50 44.36 -179.79

-178.69 73.10 178.61

59.51 6.56 69.81 6.92

84.46 7.05 -73.86 6.34

97.01 7.46 120.96 8.03

97.05 7.48 71.40 8.43

92.10 7.29 28.56 6.29

97.33 7.48 72.42 7.10

96.80 7.47

-178.58 73.43 178.29 96.13 7.45 40.66 -178.89 154.91 9.40 142.98 -179.40

-178.62 73.91 179‘03 98.06 7.56 46.29 179.61 -90.60 7.17

-63.68 178.87

222


00 No. Confor- Rel. Index 41 71

mation energy r2

696 gLeDbL 8.68

697 gLeDdD 9.96

698 gLeDdL 8.94

699 gLeDeD 12.77

700 * gLeDeL

701 gLeDgD 14.76

702 gLeDgL 7.45

703

704

705

gLeLaD 4.49

gLeLaL 5.22

gLeLbL 5.07

gLeDgL 7.45

706 * gLeLdD gLgLdD

707 gLeLdL 5.56

4.18

-179.18 319 -79.98 75.10 179.50 -73.19 7.40

63.48 -175.25 177.35 -113.25 9.86 -153.87 157.09 -179.88

-179.15 371 -79.95 74.93 179.68 -72.62 7.38

63.65 -175.76 177.95 -154.64 9.74 -157.57 -57.47 178.95

-179.13 328 -80.05 74.74 179.73 -74.63 7.41

63.13 -173.49 176.40 -109.57 8.69 -147.52 44.69 -179.93

-179.25 524 -80.49 74.19 179.94 -74.85 7.41

63.00 -174.33 176.24 71.92 8.66 64.63 -174.88 177.80

-179.20 -79.74 75.35 179.39 -74.72 7.42

*** 62.56 -173.37 176.77 -34.86 6.35 -78.98 73.57 179.76

-179.47 569 -79.16 76.02 179.94 -74.51 7.39

62.81 -174.16 172.53 77.93 7.44 79.65 -63.64 179.80

-179.20 269 -79.74 75.34 179.39 -74.74 7.42

62.56 -173.36 176.77 -34.85 6.35 -78.98 73.56 179.75

-178.81 48 -79.44 76.32 -179.69 -160.10 8.90

-62.56 116.92 -177.61 -11.24 4.66 55.11 40.55 177.81

86 -79.08 -74.30 -73.44

73 -79.47 -72.17

-155.01

-79.66 *** -77.56

-160.17

113 -79.20 -72.58

-178.81 76.84 178.81 -175.53 9.22

146.20 -179.84 -139.56 8.71 -34.60 179.86

-178.81 76.35 178.93 -173.63 9.20

145.21 -178.93 168.73 10.18 158.58 -179.98

-178.80 75.65 179.85 -178.71 8.70 74.81 -179.03 60.03 6.55

-55.88 178.85

-178.79 76.64 178.83 -173.61 9.20

143.75 -179.69 168.54 9.51 -150.91 44.88 -179.86

223



mation energy r2 d2

-178.89 708 * gLeLeD -79.24 77.03 179.01 -177.92 8.74

aLaLeD 7.98 *** -78.08 76.60 179.70 -70.36 7.32

709 gLeLeL

710 gLeLgD

711 gLeLgL

712 gLgDm

713 gLgD&

714 gLgDbL

715 gLgDdD

716 sW’d.L

717 gLgDeD

718 gLgDeL

719 gLgDgD

63.80 -175.13 177.91

5.40 101 -79.46 -73.75 -75.09

10.98 429 -79.20 -64.62 74.93

4.42 46 -79.42 -73.80 -80.20

12.10 492 -77.98 77.28 55.89

9.63 351 -83.29 75.77

-83.28

10.67 410 -76.19 76.65

-138.40

10.86 421 -78.50 77.14

-152.13

9.25 338 -75.89 77.78

-148.72

14.92 571 -77.92 77.30 64.21

9.93 368 -80.71 74.56

-81.46

17.33 610 -77.54 77.16 80.27

-178.82 76.39 178.96 -175.49 9.22

146.65 -179.91 -106.56 9.04 143.81 -179.39

-178.80 76.96 177.95 -165.04 9.09

136.97 -175.80 -3.82 5.09 -63.39 177.65

-178.77 76.16 178.98 -175.43 9.21

146.64 -178.54 -110.50 8.32 75.82 178.91

-179.81 78.33 178.76 -63.13 5.74

-62.47 176.48 -157.31 8.35 45.00 -179.67

-176.64 69.81 177.61 -76.95 6.38

-67.22 -178.05 36.63 4.92 -37.84 -178.24

178.92 85.51 -177.13 -51.34 5.13

-58.46 171.34 15.95 6.36 159.20 179.93

-179.66 77.73 179.11 -63.27 5.72

-61.65 175.69 -35.35 5.60 -56.88 178.15

179.66 81.71 177.27 -60.04 5.69

-62.27 175.95 -0.54 4.66 41.31 -179.90

-179.85 78.79 178.48 -63.09 5.77

-62.90 176.89 -175.99 9.11 -175.22 177.87

-178.39 73.51 -176.40 -66.74 5.68

-62.68 173.57 71.26 6.70 139.38 -179.15'

-179.90 78.83 178.92 -60.90 5.57

-60.58 171.13 -169.45 8.51 -63.37 179.73

224



mation energy T2 d2

720 gLgDgL

721 * gLgLaD

722

723

724

725

726

727

728

729

tjL&XD

gLgLaL

gLgLbL

gLgLdD

gLgLdL

gLgLeD

gLgLeL

gLgLgD

gLgLgL

8.98

4.49

3.84

4.24

4.18

4.09

7.98

4.38

10.31

3.33

330 -75.38 77.43

-76.18

-79.45 *** -62.55

55.10

20 -79.56 -79.55 -74.91

36 -79.79 -79.19

-154.21

31 -79.68 -77.57

-160.14

28 -79.52 -79.41

-151.76

295 -79.25 -78.08 63.80

45 -79.89 -78.97 -74.75

391 -79.65 -78.16 77.68

15 -79.69 -79.32 -80.20

-179.65 86.73 179.26 -53.94

-61.31 175.15 79.82 78.67 178.41

-178.81 76.26 -179.68 -160.14

116.83 -177.62 -11.33 40.57 177.82

-178.79 75.69 -179.79 179.79 73.88 179.56 148.61

-35.14 -179.97

-178.78 75.52 179.77 179.97 75.78 179.63 102.53

157.19 -179.90

-178.79 75.62 179.86 -178.73 74.83 -179.04 60.08

-55.89 178.85

-178.79 75.79 180.00 179.94 73.85 179.14 98.61 42.74 -179.61

-178.89 77.02 179.01 -177.92 76.64 179.70 -70.33

-175.13 177.91

-178.78 75.23 -179.86 -179.74 75.91 179.32 -175.46

144.54 -179.42

-178.75 75.54 179.38 -178.67 77.29 177.61 -65.22

-63.78 179.38

-178.77 75.41 -179.92 179.58 74.75 -179.25 179.60 75.59 178.98

5.46 6.31

8.90 4.66

8..72 8.37

8.7.3 8.56

8.70 6.55

8.72 7.55

8..74 7.32

8.73 9.22

8.75 5.91

8.71 8.76

Documents

Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH2