[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]
(This Webpage Page in No Frames Mode)

CCP14

Methods, Problems and Solutions

Using the "Plab" (PerL Angles and Bonds) perl script by Jon Wright for generating bond length and angle restraints macros for GSAS on organic structures

(in this example, the organic structure is imported from a CIF file via the EXPGUI interface)

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Back to Problems and Solutions] | [Back to GSAS Hints/Resources]
[The reference to use for GSAS in any resulting publications is: A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]
[The reference to cite in any resulting publications for using EXPGUI is: B. H. Toby, EXPGUI, a graphical user interface for GSAS, J. Appl. Cryst. (2001). 34, 210-213]

This tutorial will show the use of a perl script written by Jon Wright for the creation of bond length and bond angle macro files for organics. This use the output listing of DISANG in GSAS as input. The ASCII macro files created by the perl script may have to be edited; values change; inappropriate bond and angle restraints deleted (e.g., between non bonded atoms) before applying them to the GSAS EXP file. Users would normally want to change the default weights (of 0.01 angstrom for bonds and 0.1 degrees for angles)

This tutorial uses a CIF file as an example of getting a trial structure quickly into GSAS. If you already have your organic molecule in a GSAS EXP file, skip the following "importing a structure" part of this tutorial. The structure is that of tetracycline hydrochloride from the Structure Determination by Powder Diffractometry Round Robin website

A quickstart is just to get the perl script in the path, make it executable and type: plab.pl filename.dis
(Where filename.dis is the DISANG output file generated by GSAS (and EXPGUI using the Results, Disang menu))

In Windows, you will have to install Perl for Windows; put the perl script in the working directory, and type (from a DOS box) perl plab.pl filename.dis

Click here to download the Plab (PerL Angles and Bonds) perl script by Jon Wright

Click here to download the tetracycline example CIF file and lab XRD data used in this tutorial run-through

Normally, perl is installed on UNIX systems. For MS-Windows users (and assuming external internet links might break in the future), go to the Perl site at http://www.perl.org/; then the Perl download page at http://www.cpan.org/. Click on the Windows 95/98/NT, etc binaries at: http://www.cpan.org/ports/index.html#win32.

A recommendation is to then click through and grab / install the Active Perl at http://www.activestate.com/Products/ActivePerl/?_x=1 .

Going via the Perl.org website helps maximize the chance of you getting the free download page of Active Perl.

Following the registration page, download, install, then reboot your Windows PC as requested by the installer.

In EXPGUI, create a new exp file using File, Open

Creating a new exp file in EXPGUI

In the Phases tab, select the Add Phase Icon; then select to import from a CIF file. Select the CIF file then press the Continue icon. If EXPGUI/GSAS complains that it cannot understand the spacegroup symbol (in this case P2(1)2(1)2(1)) - change the entry in the Space Group box to a format GSAS can understand. (P 21 21 21)

Creating a new exp file in EXPGUI

In the Phases tab, select the Add Phase Icon; then select to import from a CIF file. Select the CIF file then press the Continue icon. If EXPGUI/GSAS complains that it cannot understand the spacegroup symbol (in this case P2(1)2(1)2(1)) - change the entry in the Space Group box to a format GSAS can understand. (P 21 21 21)

Importing a CIF file into GSAS

Importing a CIF file into GSAS

Importing a CIF file into GSAS

Running DISANG

Normally at this point you would now add some data files (histograms) as per normal.

Before or after this, you can run Results, Disang to get a bond length and bond angle output. Click on the Close and Save As Icon. This will save as a filename.dis file.

Disang output

Running the Plab (PerL Angles and Bonds) perl script for generating the macro files

In a command prompt (or DOS prompt in Windows), go to the directory with the DISANG output and type. If using Windows

If using UNIX, type plab.pl filename.dis (where filename.dis is the name of the DISANG output file)

If using Windows, copy the plab.pl file into the present working directory and, type perl plab.pl filename.dis (where filename.dis is the name of the DISANG output file)

You will now have to check the newly created angles.txt and bonds.txt files. For instance, in the following there are some Hydrogen-Hydrogen restraints commands which should be deleted; as well as the Chlorine-Hydrogen restraints commands. You may also want to change the bond-lengths and angles to match a better idealised starting conformation. Users would normally want to change the default weights (of 0.01 angstrom for bonds and 0.1 degrees for angles)

You can then apply the macro into GSAS via EXPEDT using the @m in the correct EXPEDT menu area (or using Edit Paste in a terminal Window). To get into these menu areas within EXPEDT are:

  • Bond lengths menu: k l s d

  • Bond angles menu: k l s a

Bond lengths restraints macro file as generated by the Job Wright Perl Script

! Cl1    H6
i 2.24951 0.01 1 5 
 
! Cl1    H14
i 2.55011 0.01 1 9 
 
! Cl1    H10
i 2.26223 0.01 1 16 
 
! Cl1    H19A
i 2.26715 0.01 1 18 
 
! O1    H1
i 0.92215 0.01 2 3 
 
! O1    C1
i 1.35176 0.01 2 20 
 
! H1    O1
i 0.92215 0.01 3 2 
 
! H1    O17
i 1.78799 0.01 3 12 
 
! H1    C1
i 1.84297 0.01 3 20 
 
! O6    H6
i 0.93329 0.01 4 5 
 
! O6    C6
i 1.43191 0.01 4 28 
 
! H6    Cl1
i 2.24951 0.01 5 1 
 
! H6    O6
i 0.93329 0.01 5 4 
 
! H6    C6
i 1.94743 0.01 5 28 
 
! O11    H19
i 1.48815 0.01 6 14 
 
! O11    C11
i 1.25931 0.01 6 38 
 
! O13    H19B
i 1.96315 0.01 7 19 
 
! O13    C13
i 1.23351 0.01 7 40 
 
! O14    H14
i 0.70535 0.01 8 9 
 
! O14    C14
i 1.42239 0.01 8 41 
 
! H14    Cl1
i 2.55011 0.01 9 1 
 
! H14    O14
i 0.70535 0.01 9 8 
 
! H14    C14
i 1.85555 0.01 9 41 
 
! O15    H15
i 0.93835 0.01 10 11 
 
! O15    C15
i 1.32981 0.01 10 42 
 
! H15    O15
i 0.93835 0.01 11 10 
 
! H15    O17
i 1.62963 0.01 11 12 
 
! H15    C15
i 1.81460 0.01 11 42 
 
! O17    H1
i 1.78799 0.01 12 3 
 
! O17    H15
i 1.62963 0.01 12 11 
 
! O17    C17
i 1.27649 0.01 12 44 
 
! O19    H19
i 1.12665 0.01 13 14 
 
! O19    C19
i 1.31344 0.01 13 46 
 
! H19    O11
i 1.48815 0.01 14 6 
 
! H19    O19
i 1.12665 0.01 14 13 
 
! H19    C19
i 1.97553 0.01 14 46 
 
! N10    H10
i 0.86481 0.01 15 16 
 
! N10    C10
i 1.49382 0.01 15 36 
 
! N10    H10A
i 1.87052 0.01 15 37 
 
! N10    C21
i 1.49047 0.01 15 51 
 
! N10    H21A
i 1.97434 0.01 15 52 
 
! N10    H21B
i 1.98806 0.01 15 53 
 
! N10    H21C
i 1.93564 0.01 15 54 
 
! N10    C22
i 1.49104 0.01 15 55 
 
! N10    H22A
i 2.04838 0.01 15 56 
 
! N10    H22B
i 1.96283 0.01 15 57 
 
! N10    H22C
i 1.99131 0.01 15 58 
 
! H10    Cl1
i 2.26223 0.01 16 1 
 
! H10    N10
i 0.86481 0.01 16 15 
 
! H10    C10
i 1.91580 0.01 16 36 
 
! H10    C21
i 1.90046 0.01 16 51 
 
! H10    C22
i 1.94968 0.01 16 55 
 
! N19    H19A
i 0.91699 0.01 17 18 
 
! N19    H19B
i 0.87219 0.01 17 19 
 
! N19    C19
i 1.30059 0.01 17 46 
 
! H19A    Cl1
i 2.26715 0.01 18 1 
 
! H19A    N19
i 0.91699 0.01 18 17 
 
! H19A    H19B
i 1.58368 0.01 18 19 
 
! H19A    C19
i 1.94599 0.01 18 46 
 
! H19B    O13
i 1.96315 0.01 19 7 
 
! H19B    N19
i 0.87219 0.01 19 17 
 
! H19B    H19A
i 1.58368 0.01 19 18 
 
! H19B    C19
i 1.82676 0.01 19 46 
 
! C1    O1
i 1.35176 0.01 20 2 
 
! C1    H1
i 1.84297 0.01 20 3 
 
! C1    C2
i 1.38562 0.01 20 21 
 
! C1    H2
i 2.04234 0.01 20 22 
 
! C1    C18
i 1.40541 0.01 20 45 
 
! C2    C1
i 1.38562 0.01 21 20 
 
! C2    H2
i 0.99337 0.01 21 22 
 
! C2    C3
i 1.35674 0.01 21 23 
 
! C2    H3
i 1.94236 0.01 21 24 
 
! H2    C1
i 2.04234 0.01 22 20 
 
! H2    C2
i 0.99337 0.01 22 21 
 
! H2    C3
i 2.07683 0.01 22 23 
 
! C3    C2
i 1.35674 0.01 23 21 
 
! C3    H2
i 2.07683 0.01 23 22 
 
! C3    H3
i 0.84875 0.01 23 24 
 
! C3    C4
i 1.39950 0.01 23 25 
 
! C3    H4
i 2.05277 0.01 23 26 
 
! H3    C2
i 1.94236 0.01 24 21 
 
! H3    C3
i 0.84875 0.01 24 23 
 
! H3    C4
i 1.92934 0.01 24 25 
 
! C4    C3
i 1.39950 0.01 25 23 
 
! C4    H3
i 1.92934 0.01 25 24 
 
! C4    H4
i 0.98787 0.01 25 26 
 
! C4    C5
i 1.37486 0.01 25 27 
 
! H4    C3
i 2.05277 0.01 26 23 
 
! H4    C4
i 0.98787 0.01 26 25 
 
! H4    C5
i 2.08050 0.01 26 27 
 
! C5    C4
i 1.37486 0.01 27 25 
 
! C5    H4
i 2.08050 0.01 27 26 
 
! C5    C6
i 1.53414 0.01 27 28 
 
! C5    C18
i 1.42222 0.01 27 45 
 
! C6    O6
i 1.43191 0.01 28 4 
 
! C6    H6
i 1.94743 0.01 28 5 
 
! C6    C5
i 1.53414 0.01 28 27 
 
! C6    C7
i 1.53992 0.01 28 29 
 
! C6    H7
i 1.94805 0.01 28 30 
 
! C6    C20
i 1.51583 0.01 28 47 
 
! C6    H20A
i 2.04948 0.01 28 48 
 
! C6    H20B
i 2.07197 0.01 28 49 
 
! C6    H20C
i 2.05191 0.01 28 50 
 
! C7    C6
i 1.53992 0.01 29 28 
 
! C7    H7
i 0.97377 0.01 29 30 
 
! C7    C8
i 1.52616 0.01 29 31 
 
! C7    H8A
i 2.02550 0.01 29 32 
 
! C7    H8B
i 2.08155 0.01 29 33 
 
! C7    C16
i 1.51228 0.01 29 43 
 
! H7    C6
i 1.94805 0.01 30 28 
 
! H7    C7
i 0.97377 0.01 30 29 
 
! H7    C16
i 2.05038 0.01 30 43 
 
! C8    C7
i 1.52616 0.01 31 29 
 
! C8    H8A
i 0.94710 0.01 31 32 
 
! C8    H8B
i 0.96795 0.01 31 33 
 
! C8    C9
i 1.53361 0.01 31 34 
 
! C8    H9
i 2.08147 0.01 31 35 
 
! H8A    C7
i 2.02550 0.01 32 29 
 
! H8A    C8
i 0.94710 0.01 32 31 
 
! H8A    H8B
i 1.55506 0.01 32 33 
 
! H8A    C9
i 2.04638 0.01 32 34 
 
! H8B    C7
i 2.08155 0.01 33 29 
 
! H8B    C8
i 0.96795 0.01 33 31 
 
! H8B    H8A
i 1.55506 0.01 33 32 
 
! H8B    C9
i 2.06152 0.01 33 34 
 
! C9    C8
i 1.53361 0.01 34 31 
 
! C9    H8A
i 2.04638 0.01 34 32 
 
! C9    H8B
i 2.06152 0.01 34 33 
 
! C9    H9
i 0.99398 0.01 34 35 
 
! C9    C10
i 1.53771 0.01 34 36 
 
! C9    H10A
i 2.08500 0.01 34 37 
 
! C9    C14
i 1.52163 0.01 34 41 
 
! H9    C8
i 2.08147 0.01 35 31 
 
! H9    C9
i 0.99398 0.01 35 34 
 
! H9    C10
i 2.08324 0.01 35 36 
 
! H9    C14
i 2.03888 0.01 35 41 
 
! C10    N10
i 1.49382 0.01 36 15 
 
! C10    H10
i 1.91580 0.01 36 16 
 
! C10    C9
i 1.53771 0.01 36 34 
 
! C10    H9
i 2.08324 0.01 36 35 
 
! C10    H10A
i 0.91595 0.01 36 37 
 
! C10    C11
i 1.52170 0.01 36 38 
 
! H10A    N10
i 1.87052 0.01 37 15 
 
! H10A    C9
i 2.08500 0.01 37 34 
 
! H10A    C10
i 0.91595 0.01 37 36 
 
! H10A    C11
i 1.91031 0.01 37 38 
 
! C11    O11
i 1.25931 0.01 38 6 
 
! C11    C10
i 1.52170 0.01 38 36 
 
! C11    H10A
i 1.91031 0.01 38 37 
 
! C11    C12
i 1.40326 0.01 38 39 
 
! C12    C11
i 1.40326 0.01 39 38 
 
! C12    C13
i 1.42691 0.01 39 40 
 
! C12    C19
i 1.43531 0.01 39 46 
 
! C13    O13
i 1.23351 0.01 40 7 
 
! C13    C12
i 1.42691 0.01 40 39 
 
! C13    C14
i 1.55150 0.01 40 41 
 
! C14    O14
i 1.42239 0.01 41 8 
 
! C14    H14
i 1.85555 0.01 41 9 
 
! C14    C9
i 1.52163 0.01 41 34 
 
! C14    H9
i 2.03888 0.01 41 35 
 
! C14    C13
i 1.55150 0.01 41 40 
 
! C14    C15
i 1.50765 0.01 41 42 
 
! C15    O15
i 1.32981 0.01 42 10 
 
! C15    H15
i 1.81460 0.01 42 11 
 
! C15    C14
i 1.50765 0.01 42 41 
 
! C15    C16
i 1.35408 0.01 42 43 
 
! C16    C7
i 1.51228 0.01 43 29 
 
! C16    H7
i 2.05038 0.01 43 30 
 
! C16    C15
i 1.35408 0.01 43 42 
 
! C16    C17
i 1.44482 0.01 43 44 
 
! C17    O17
i 1.27649 0.01 44 12 
 
! C17    C16
i 1.44482 0.01 44 43 
 
! C17    C18
i 1.45091 0.01 44 45 
 
! C18    C1
i 1.40541 0.01 45 20 
 
! C18    C5
i 1.42222 0.01 45 27 
 
! C18    C17
i 1.45091 0.01 45 44 
 
! C19    O19
i 1.31344 0.01 46 13 
 
! C19    H19
i 1.97553 0.01 46 14 
 
! C19    N19
i 1.30059 0.01 46 17 
 
! C19    H19A
i 1.94599 0.01 46 18 
 
! C19    H19B
i 1.82676 0.01 46 19 
 
! C19    C12
i 1.43531 0.01 46 39 
 
! C20    C6
i 1.51583 0.01 47 28 
 
! C20    H20A
i 1.00168 0.01 47 48 
 
! C20    H20B
i 0.93050 0.01 47 49 
 
! C20    H20C
i 0.94687 0.01 47 50 
 
! H20A    C6
i 2.04948 0.01 48 28 
 
! H20A    C20
i 1.00168 0.01 48 47 
 
! H20A    H20B
i 1.56389 0.01 48 49 
 
! H20A    H20C
i 1.48728 0.01 48 50 
 
! H20B    C6
i 2.07197 0.01 49 28 
 
! H20B    C20
i 0.93050 0.01 49 47 
 
! H20B    H20A
i 1.56389 0.01 49 48 
 
! H20B    H20C
i 1.59569 0.01 49 50 
 
! H20C    C6
i 2.05191 0.01 50 28 
 
! H20C    C20
i 0.94687 0.01 50 47 
 
! H20C    H20A
i 1.48728 0.01 50 48 
 
! H20C    H20B
i 1.59569 0.01 50 49 
 
! C21    N10
i 1.49047 0.01 51 15 
 
! C21    H10
i 1.90046 0.01 51 16 
 
! C21    H21A
i 0.90351 0.01 51 52 
 
! C21    H21B
i 0.93974 0.01 51 53 
 
! C21    H21C
i 0.92798 0.01 51 54 
 
! H21A    N10
i 1.97434 0.01 52 15 
 
! H21A    C21
i 0.90351 0.01 52 51 
 
! H21A    H21B
i 1.57365 0.01 52 53 
 
! H21A    H21C
i 1.56416 0.01 52 54 
 
! H21B    N10
i 1.98806 0.01 53 15 
 
! H21B    C21
i 0.93974 0.01 53 51 
 
! H21B    H21A
i 1.57365 0.01 53 52 
 
! H21B    H21C
i 1.44140 0.01 53 54 
 
! H21C    N10
i 1.93564 0.01 54 15 
 
! H21C    C21
i 0.92798 0.01 54 51 
 
! H21C    H21A
i 1.56416 0.01 54 52 
 
! H21C    H21B
i 1.44140 0.01 54 53 
 
! C22    N10
i 1.49104 0.01 55 15 
 
! C22    H10
i 1.94968 0.01 55 16 
 
! C22    H22A
i 0.99710 0.01 55 56 
 
! C22    H22B
i 0.87500 0.01 55 57 
 
! C22    H22C
i 0.95015 0.01 55 58 
 
! H22A    N10
i 2.04838 0.01 56 15 
 
! H22A    C22
i 0.99710 0.01 56 55 
 
! H22A    H22B
i 1.46782 0.01 56 57 
 
! H22A    H22C
i 1.61875 0.01 56 58 
 
! H22B    N10
i 1.96283 0.01 57 15 
 
! H22B    C22
i 0.87500 0.01 57 55 
 
! H22B    H22A
i 1.46782 0.01 57 56 
 
! H22B    H22C
i 1.54342 0.01 57 58 
 
! H22C    N10
i 1.99131 0.01 58 15 
 
! H22C    C22
i 0.95015 0.01 58 55 
 
! H22C    H22A
i 1.61875 0.01 58 56 
 
! H22C    H22B
i 1.54342 0.01 58 57

Bond lengths restraints macro file as generated by the Job Wright Perl Script

! H6    Cl1  H10
i 90.844 0.1 5 1 16 

! H6    Cl1  H19A
i 85.864 0.1 5 1 18 

! H10    Cl1  H19A
i 101.232 0.1 16 1 18 

! H1    O1  C1
i 106.760 0.1 3 2 20 

! H6    O6  C6
i 109.021 0.1 5 4 28 

! Cl1    H6  O6
i 174.223 0.1 1 5 4 

! H19    O11  C11
i 102.003 0.1 14 6 38 

! H14    O14  C14
i 117.366 0.1 9 8 41 

! H15    O15  C15
i 104.951 0.1 11 10 42 

! O15    H15  O17
i 150.787 0.1 10 11 12 

! H15    O17  C17
i 99.961 0.1 11 12 44 

! H19    O19  C19
i 107.871 0.1 14 13 46 

! O11    H19  O19
i 143.189 0.1 6 14 13 

! H10    N10  C10
i 105.509 0.1 16 15 36 

! H10    N10  C21
i 104.428 0.1 16 15 51 

! H10    N10  C22
i 108.777 0.1 16 15 55 

! C10    N10  C21
i 111.478 0.1 36 15 51 

! C10    N10  C22
i 114.669 0.1 36 15 55 

! C21    N10  C22
i 111.259 0.1 51 15 55 

! Cl1    H10  N10
i 151.945 0.1 1 16 15 

! H19A    N19  H19B
i 124.520 0.1 18 17 19 

! H19A    N19  C19
i 121.731 0.1 18 17 46 

! H19B    N19  C19
i 112.954 0.1 19 17 46 

! Cl1    H19A  N19
i 163.537 0.1 1 18 17 

! O1    C1  C2
i 118.026 0.1 2 20 21 

! O1    C1  C18
i 121.435 0.1 2 20 45 

! C2    C1  C18
i 120.532 0.1 21 20 45 

! C1    C2  H2
i 117.343 0.1 20 21 22 

! C1    C2  C3
i 119.185 0.1 20 21 23 

! H2    C2  C3
i 123.447 0.1 22 21 23 

! C2    C3  H3
i 121.742 0.1 21 23 24 

! C2    C3  C4
i 122.100 0.1 21 23 25 

! H3    C3  C4
i 116.053 0.1 24 23 25 

! C3    C4  H4
i 117.561 0.1 23 25 26 

! C3    C4  C5
i 119.846 0.1 23 25 27 

! H4    C4  C5
i 122.571 0.1 26 25 27 

! C4    C5  C6
i 123.449 0.1 25 27 28 

! C4    C5  C18
i 119.012 0.1 25 27 45 

! C6    C5  C18
i 117.495 0.1 28 27 45 

! O6    C6  C5
i 108.410 0.1 4 28 27 

! O6    C6  C7
i 105.478 0.1 4 28 29 

! O6    C6  C20
i 110.452 0.1 4 28 47 

! C5    C6  C7
i 107.677 0.1 27 28 29 

! C5    C6  C20
i 112.903 0.1 27 28 47 

! C7    C6  C20
i 111.585 0.1 29 28 47 

! C6    C7  H7
i 99.119 0.1 28 29 30 

! C6    C7  C8
i 113.442 0.1 28 29 31 

! C6    C7  C16
i 109.469 0.1 28 29 43 

! H7    C7  C8
i 114.314 0.1 30 29 31 

! H7    C7  C16
i 109.205 0.1 30 29 43 

! C8    C7  C16
i 110.692 0.1 31 29 43 

! C7    C8  H8A
i 107.650 0.1 29 31 32 

! C7    C8  H8B
i 111.165 0.1 29 31 33 

! C7    C8  C9
i 111.627 0.1 29 31 34 

! H8A    C8  H8B
i 108.583 0.1 32 31 33 

! H8A    C8  C9
i 108.853 0.1 32 31 34 

! H8B    C8  C9
i 108.886 0.1 33 31 34 

! C8    H8A  H8B
i 36.157 0.1 31 32 33 

! C8    H8B  H8A
i 35.260 0.1 31 33 32 

! C8    C9  H9
i 109.000 0.1 31 34 35 

! C8    C9  C10
i 110.142 0.1 31 34 36 

! C8    C9  C14
i 109.671 0.1 31 34 41 

! H9    C9  C10
i 108.843 0.1 35 34 36 

! H9    C9  C14
i 106.392 0.1 35 34 41 

! C10    C9  C14
i 112.666 0.1 36 34 41 

! N10    C10  C9
i 115.037 0.1 15 36 34 

! N10    C10  H10A
i 99.006 0.1 15 36 37 

! N10    C10  C11
i 109.520 0.1 15 36 38 

! C9    C10  H10A
i 113.954 0.1 34 36 37 

! C9    C10  C11
i 116.761 0.1 34 36 38 

! H10A    C10  C11
i 100.223 0.1 37 36 38 

! O11    C11  C10
i 116.585 0.1 6 38 36 

! O11    C11  C12
i 124.258 0.1 6 38 39 

! C10    C11  C12
i 118.454 0.1 36 38 39 

! C11    C12  C13
i 121.115 0.1 38 39 40 

! C11    C12  C19
i 117.431 0.1 38 39 46 

! C13    C12  C19
i 121.410 0.1 40 39 46 

! O13    C13  C12
i 124.928 0.1 7 40 39 

! O13    C13  C14
i 120.325 0.1 7 40 41 

! C12    C13  C14
i 114.582 0.1 39 40 41 

! O14    C14  C9
i 109.026 0.1 8 41 34 

! O14    C14  C13
i 105.455 0.1 8 41 40 

! O14    C14  C15
i 111.462 0.1 8 41 42 

! C9    C14  C13
i 110.003 0.1 34 41 40 

! C9    C14  C15
i 110.547 0.1 34 41 42 

! C13    C14  C15
i 110.222 0.1 40 41 42 

! O15    C15  C14
i 112.839 0.1 10 42 41 

! O15    C15  C16
i 123.246 0.1 10 42 43 

! C14    C15  C16
i 123.909 0.1 41 42 43 

! C7    C16  C15
i 123.013 0.1 29 43 42 

! C7    C16  C17
i 117.747 0.1 29 43 44 

! C15    C16  C17
i 119.236 0.1 42 43 44 

! O17    C17  C16
i 120.795 0.1 12 44 43 

! O17    C17  C18
i 120.177 0.1 12 44 45 

! C16    C17  C18
i 118.995 0.1 43 44 45 

! C1    C18  C5
i 119.213 0.1 20 45 27 

! C1    C18  C17
i 120.596 0.1 20 45 44 

! C5    C18  C17
i 120.184 0.1 27 45 44 

! O19    C19  N19
i 118.386 0.1 13 46 17 

! O19    C19  C12
i 119.636 0.1 13 46 39 

! N19    C19  C12
i 121.978 0.1 17 46 39 

! C6    C20  H20A
i 107.226 0.1 28 47 48 

! C6    C20  H20B
i 113.603 0.1 28 47 49 

! C6    C20  H20C
i 110.729 0.1 28 47 50 

! H20A    C20  H20B
i 108.017 0.1 48 47 49 

! H20A    C20  H20C
i 99.470 0.1 48 47 50 

! H20B    C20  H20C
i 116.411 0.1 49 47 50 

! C20    H20A  H20C
i 38.900 0.1 47 48 50 

! C20    H20C  H20A
i 41.630 0.1 47 50 48 

! N10    C21  H21A
i 108.625 0.1 15 51 52 

! N10    C21  H21B
i 107.615 0.1 15 51 53 

! N10    C21  H21C
i 103.890 0.1 15 51 54 

! H21A    C21  H21B
i 117.227 0.1 52 51 53 

! H21A    C21  H21C
i 117.300 0.1 52 51 54 

! H21B    C21  H21C
i 101.020 0.1 53 51 54 

! C21    H21B  H21C
i 39.193 0.1 51 53 54 

! C21    H21C  H21B
i 39.787 0.1 51 54 53 

! N10    C22  H22A
i 109.212 0.1 15 55 56 

! N10    C22  H22B
i 109.334 0.1 15 55 57 

! N10    C22  H22C
i 107.231 0.1 15 55 58 

! H22A    C22  H22B
i 103.073 0.1 56 55 57 

! H22A    C22  H22C
i 112.443 0.1 56 55 58 

! H22B    C22  H22C
i 115.420 0.1 57 55 58 

! C22    H22A  H22B
i 35.498 0.1 55 56 57 

! C22    H22B  H22A
i 41.430 0.1 55 57 56 

! C22    H22B  H22C
i 33.780 0.1 55 57 58 

! H22A    H22B  H22C
i 64.980 0.1 56 57 58 

! C22    H22C  H22B
i 30.799 0.1 55 58 57

[Back to Problems and Solutions] | [Back to GSAS Hints/Resources]
[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]
(This Webpage Page in No Frames Mode)
If you have any queries or comments, please feel free to contact the CCP14