File:Thiamine.gif

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Summary

DescriptionThiamine.gif	English: 3D space-filling model of Thiamine rotating about the z-axis (GIF) Tiếng Việt: Mô hình không gian 3D của Thiamine quay quanh trục z (GIF)
Date	29 October 2025
Source	Own work
Author	Geoopt1234

InChI and InChIKey

InChI: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N

Color legend

Gray/Grey: Carbon
White: Hydrogen
Red: Oxygen
Blue: Nitrogen
Yellow: Sulfur

Program/Website Credit and Version

The InChI and InChIKey written here was made at InChI Web Demo
This gif was made in ezgif.com
The visualization was made in Jmol-16.3.33
- The starting configuration of the molecule (Thiamine.sfd) was downloaded from Pubchem - The program that was used to make correct geometry of Thiamine was xtb: 6.7.1pre (5071a88)

Here are some technical details about xtb calculations (command : xtb.exe Thiamine.sdf --ohess extreme --alpb water --gfn 2 --chrg 1 -P 1)

g98.out

                       a                      a                      a 
Frequencies --  3473.5244              3500.1471              3535.9142
Red. masses --     1.4503                 1.8775                 2.1857
Frc consts  --     0.0000                 0.0000                 0.0000
IR Inten    --   126.4241                83.2992                69.1338
Raman Activ --     0.0000                 0.0000                 0.0000
Depolar     --     0.0000                 0.0000                 0.0000
Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
  1  16     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
  2   8     0.00   0.00  -0.00    -0.12  -0.17   0.12    -0.00  -0.00   0.00
  3   7    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
  4   7     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
  5   7     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
  6   7    -0.05   0.14   0.10     0.00   0.00   0.00    -0.22  -0.18   0.09
  7   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
  8   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
  9   6    -0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
 10   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
 11   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
 12   6     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
 13   6     0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
 14   6     0.00   0.00  -0.00    -0.01  -0.00   0.00     0.00  -0.00   0.00
 15   6    -0.00   0.00   0.01     0.00  -0.00  -0.00    -0.00  -0.01   0.00
 16   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
 17   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
 18   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
 19   1    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
 20   1     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
 21   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
 22   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
 23   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
 24   1    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
 25   1     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
 26   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
 27   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
 28   1     0.00  -0.00  -0.00     0.00   0.01  -0.01     0.00   0.00  -0.00
 29   1    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
 30   1     0.51   0.15  -0.33     0.00   0.00  -0.00     0.60   0.15  -0.40
 31   1    -0.31  -0.69  -0.06    -0.00  -0.00  -0.00     0.24   0.55   0.07
 32   1    -0.00  -0.00   0.00     0.49   0.68  -0.49     0.00   0.00  -0.00
 33   1     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
 34   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
 35   1     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00

Thiamineopt.sfd

energy: -53.073852529655 gnorm: 0.000019919747 xtb: 6.7.1pre (5071a88)
         10282523253D
35 36  0     0  0            999 V2000
   1.9191   -0.2169    1.9422 S   0  0  0  0  0  0  0  0  0  0  0  0
   6.1313   -1.1853   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   0.6329    0.7320    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
  -3.4104   -1.0520   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
  -3.9462    1.1556    0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
  -1.3827   -1.6478   -0.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
   1.9482    0.8756   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -0.4618    1.1717   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   2.8038    0.4082    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   4.2852    0.3249    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -1.8040    0.6868   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   0.4676    0.1827    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   2.3089    1.4905   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   4.7481   -0.9785   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -2.1995   -0.6729   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -2.7476    1.5453    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -4.2296   -0.1393    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -5.5745   -0.5952    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -0.2612    0.8202   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -0.4684    2.2657   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   4.6797    0.3180    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   4.7043    1.1848    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -0.4931    0.0067    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   1.9942    0.8598   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   1.8326    2.4619   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   3.3828    1.6221   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   4.4541   -0.9688   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   4.2817   -1.8390    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -2.5493    2.6046    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -0.5712   -1.4326   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -1.7951   -2.5601   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   6.6143   -0.5075   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -5.5468   -1.6509    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -5.8991   -0.0049    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -6.2911   -0.4471    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
 1  9  1  0  0  0  0
 1 12  1  0  0  0  0
 2 14  1  0  0  0  0
 2 32  1  0  0  0  0
 3  7  1  0  0  0  0
 3  8  1  0  0  0  0
 3 12  2  0  0  0  0
 4 15  2  0  0  0  0
 4 17  1  0  0  0  0
 5 16  1  0  0  0  0
 5 17  2  0  0  0  0
 6 15  1  0  0  0  0
 6 30  1  0  0  0  0
 6 31  1  0  0  0  0
 7  9  2  0  0  0  0
 7 13  1  0  0  0  0
 8 11  1  0  0  0  0
 8 19  1  0  0  0  0
 8 20  1  0  0  0  0
 9 10  1  0  0  0  0
10 14  1  0  0  0  0
10 21  1  0  0  0  0
10 22  1  0  0  0  0
11 15  1  0  0  0  0
11 16  2  0  0  0  0
12 23  1  0  0  0  0
13 24  1  0  0  0  0
13 25  1  0  0  0  0
13 26  1  0  0  0  0
14 27  1  0  0  0  0
14 28  1  0  0  0  0
16 29  1  0  0  0  0
17 18  1  0  0  0  0
18 33  1  0  0  0  0
18 34  1  0  0  0  0
18 35  1  0  0  0  0
M  CHG  1   3   1
M  END
$$$$

Licensing

I, the copyright holder of this work, hereby publish it under the following license:

	This file is made available under the Creative Commons CC0 1.0 Universal Public Domain Dedication.
	The person who associated a work with this deed has dedicated the work to the public domain by waiving all of their rights to the work worldwide under copyright law, including all related and neighboring rights, to the extent allowed by law. You can copy, modify, distribute and perform the work, even for commercial purposes, all without asking permission. CC0falsefalse

File history

Click on a date/time to view the file as it appeared at that time.

	Date/Time	Thumbnail	Dimensions	User	Comment
current	09:50, 29 October 2025		600 × 450 (4.07 MB)	Geoopt1234	Uploaded own work with UploadWizard

File usage

The following page uses this file:

Thiamine

Global file usage

The following other wikis use this file:

Usage on vi.wikipedia.org
- Thiamin
Usage on zh.wikipedia.org
- 硫胺素

Metadata

This file contains additional information, probably added from the digital camera or scanner used to create or digitize it.

If the file has been modified from its original state, some details may not fully reflect the modified file.

GIF file comment	GIF created with https://ezgif.com/maker

File:Thiamine.gif

Summary

InChI and InChIKey

Color legend

Program/Website Credit and Version

Licensing

Captions

Items portrayed in this file

depicts

thiamine(1+) ion

copyright status

copyrighted, dedicated to the public domain by copyright holder

copyright license

Creative Commons CC0 License

inception

29 October 2025

data size

4,272,525 byte

height

450 pixel

width

600 pixel

media type

image/gif

checksum

38bf84449feeeb71d3b0fe540a1cf2e34b24e4c5

File history

File usage

Global file usage

Metadata