Cartesian coordinates of the transition state

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C49. 5.28515600 5.34649300 0.01138900. O50. 4.15969000 5.86154400 -0.20993800. O51. 6.42424300 5.87061500 0.03563000. Cartesian coordinates of ...
36 H

37H H

O 41

13 H

35

38

39

14

40

-

6N H 9

17 H

5

O H

12

25 H

26 H

1

H

10 H 11

4 N

2

24

23 19

H16

15

H

+

N

18

-

C + H 20 3 N 44 7 H

8 O

43

O

-

50

29

H

H 28

30 O 34 27 C 33 H 21 H H S22 31 32 C

H

46 H 47

45 H

42

48

49 O 51

Cartesian coordinates of the transition state

C1 N2 C3 C4 C5 N6 N7 H8 C9 H10 H11 H12 H13 H14 C15 H16 H17 N18 C19 C20 C21 S22 C23 H24 H25 H26 C27 H28 H29 C30 H31 H32 O33 H34 C35 H36 H37 H38 C39 O40

X

Y

Z

-0.00470800 1.32131500 2.01862200 1.31847100 -0.05536700 -0.74186400 3.35153900 3.71050700 -0.74140900 -0.18843000 -0.82243400 -1.75269900 -0.67713400 -2.31579100 2.01379500 2.85380700 1.31343600 2.58172300 1.79545100 3.90267100 2.54602000 4.22820000 0.32183100 -0.07728400 0.10100200 -0.23063800 2.10511300 2.84771100 1.17355500 1.88095000 1.13024900 2.80911100 1.50654500 0.66096800 -5.35520800 -5.70112400 -5.74219100 -5.73848200 -3.83921300 -3.36286400

-0.04877000 -0.09485100 1.07590200 2.33036400 2.24257100 1.07612700 0.98665400 0.04698100 -1.36297000 -2.12709300 -1.69680300 -1.26606400 3.13470900 1.16199500 3.67029200 3.76743400 4.47445300 3.94580100 4.41746600 3.84178600 4.66339100 4.29594200 4.64551000 5.11637700 5.30952700 3.71568800 5.14942800 5.83990100 5.72193900 4.00935200 3.30676800 3.45194300 4.48875000 4.95013600 2.41206200 3.40747700 2.14858000 1.66883700 2.37585400 1.17792600

-0.02407400 0.00460400 0.02352700 0.09126900 0.02431300 -0.03987800 -0.01551100 -0.11663200 -0.08276600 0.46810100 -1.12453400 0.31901900 0.03005600 -0.03767500 0.18725400 -0.50471700 -0.04354700 1.53988500 2.61506700 1.74240300 3.72543100 3.37048700 2.46482100 3.36565500 1.62270900 2.30405800 5.07678900 5.49305100 4.97366200 6.08548300 5.69641800 6.23725000 7.37991000 7.30439100 0.29405600 0.57431400 -0.69572000 1.00061100 0.27732800 -0.03471500

O41 C42 O43 H44 C45 H46 H47 H48 C49 O50 O51

-3.14586600 5.30689700 4.85351500 4.00098000 6.50176600 6.31760000 6.74165600 7.36871100 5.28515600 4.15969000 6.42424300

3.35561600 3.78105000 3.03923600 1.79594200 3.24111700 2.20279300 3.85188900 3.27633400 5.34649300 5.86154400 5.87061500

0.52515200 0.25434600 -0.68570100 -0.25143600 1.04020100 1.33672800 1.91511900 0.37275800 0.01138900 -0.20993800 0.03563000

Cartesian coordinates of the product L-ThDP C1 N2 C3 C4 C5 N6 N7 H8 C9 H10 H11 H12 H13 H14 C15 H16 H17 N18 C19 C20 C21 S22 C23 H24 H25 H26 C27 H28 H29 C30 H31 H32 O33 H34 C35 H36 H37 H38 C39 O40 O41 C42 O43 H44 C45 H46 H47 H48 C49 O50 O51

0.04762700 0.03253900 1.23443200 2.46041600 2.33003000 1.14279400 1.25768800 0.29864800 -1.29025100 -1.55704700 -1.25581700 -2.06699500 3.21093800 1.19452400 3.82239700 3.99438000 4.61043100 4.06210800 4.24759600 4.05997800 4.36645800 4.24775700 4.34510100 4.63167300 5.10166500 3.39849600 4.52939800 5.08745300 5.11813600 3.18661300 2.63586400 2.57907200 3.46132700 2.62677700 2.21942200 3.15535000 2.02533200 1.38510500 2.29764100 1.16059000 3.29516000 4.12319100 3.40679400 2.52014700 3.71378200 2.66103200 4.34803100 3.84368000 5.77676600 6.14437400 6.34738000

0.09638600 0.11754800 0.09759300 0.12510600 0.10242800 0.07775500 0.06179000 0.04023000 0.05871900 -0.97862200 0.61434500 0.46690100 0.11555500 0.17565700 0.13493200 -0.70008200 0.10808700 1.37050700 2.62672400 1.38249600 3.63786600 3.00505600 2.76566400 3.78699400 2.09223800 2.53817500 5.11208700 5.57384500 5.28372600 5.83468700 5.42837800 5.67212400 7.22840000 7.69655000 0.77265900 1.16910000 -0.21745100 1.41949900 0.67431000 0.23014900 0.96691400 0.23541900 -0.89568800 -0.58324200 0.62914300 0.93676600 1.41565000 -0.25320500 -0.18176800 -0.55353500 -0.04805300

-0.00494800 1.31655500 2.00861300 1.22621700 -0.14119600 -0.79911600 3.32452100 3.67085400 -0.70787100 -0.94697400 -1.64962700 -0.05776000 -0.78254000 -2.51376700 1.87077200 2.54608300 1.11526200 2.69457900 2.09238900 4.04027900 2.99579900 4.62282800 0.60372700 0.34638600 0.18885200 0.10788400 2.75332100 3.57570800 1.84597200 2.61191600 1.75261500 3.51313900 2.42872000 2.30225400 -5.51284800 -5.90741500 -5.93813200 -5.80265100 -4.00235000 -3.47161900 -3.36027100 4.98381800 4.56403700 4.17868900 6.40681700 6.43097000 6.82547400 7.03500000 4.93942700 3.81432800 6.03149900

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