LIBCHECK (CCP4: supported Program)


libcheck - Generates and manages the library files which provide complete chemical and geometric descriptions of residues and ligands used in refinement.


[Keyworded input]


The refinement program REFMAC requires a complete geometric description of all monomers (i.e. any molecular entity, e.g. 'protein residue' or 'ligand') in an input structure.

A complete monomer description includes:

The VDW and ionic radii for each atom chemical type are tabulated in a data file $CLIBD_MON/ener_lib.cif and the inter-monomer restraints (e.g. the peptide, sugar and nucleic acid links), are defined in $CLIBD_MON/mon_lib_com.cif.

See the full explanation of monomer descriptions. There are descriptions for commonly occurring residues and ligands in the library files in the directory $CLIBD_MON (see library files) but for any other novel monomer the crystallographer must provide LIBCHECK with their own model coordinates or minimal description from which the program can derive a complete description.



The main use of LIBCHECK is to generate a complete monomer description from a minimal amount of chemical information. The essential minimal information is defined in minimal description.

The output files will give the complete description, a set of coordinates and a sketch of the new monomer.

The user can generate the minimal description required as input to LIBCHECK in the following ways:

Please note that after generating a complete description from a minimal description by any route it is essential to check the complete description carefully since all subsequent refinement will rely on this.

Other important uses of LIBCHECK are:


LIBCHECK was written to be used interactively, but can be used in batch. If used interactively, the program automatically produces a batch command file during dialogue. This feature might be useful when repeating calculations. Keywords with short explanations are printed by the program at the beginning of execution. In batch command files all keywords must be preceded by an underscore (e.g. _DOC).

For interactive use, you first have to answer a question:

Do you want to have FILE-DOCUMENT makecif.doc? <N | Y | A>

Default: <N>

do not produce DOC-file
produce DOC-file with new contents
keep old contents and add new information, i.e. if a file makecif.doc already exists, and the answer to question 1 is "A", the program will add any new information to the end of this file

The DOC-file contains the protocol of the running of the program. With the DOC-file, the program creates a command (batch) file: libcheck.bat.

After that, the rest of the keywords may be used in any order. _END must be the last keyword.

The available keywords are:


Usage of LIBCHECK:

  1. Create a complete description from a minimal description which comes from a distributed library or is provided by the user. Use keywords:


  2. Generate a complete description from a set of coordinates. This should work if the coordinates are reliable (e.g. derived from an ultra high resolution structure or energy minimised in some way) or if all hydrogen atoms are defined.
    It is recommended to access LIBCHECK via CCP4i SKETCHER to visualise the information in the coordinate file and to supplement it if necessary. If the user is confident that the input coordinates are good, the target values for bond lengths, bond angles, torsion angles, and chiral centres can be extracted from the coordinates, and these will override the values derived from $CLIBD_MON/ener_lib.cif. (keyword: COOR) The coordinates can be in PDB, CIF, or CSD format (keywords: FILE_PDB, FILE_CIF, FILE_CSD). For this option, the following keywords are associated with coordinates:

  3. Check a library entry, compare with complete description. Use keywords:

  4. The output is governed by these keywords:


  5. Combining two library files:


  6. Create a complete index of all library entries. This is used for efficient search within the libraries.



ANGLE <0.0>

Rotation angle for PostScript picture of monomer around the X axis:

COOR <N | Y>

Default: <N>

Use observed values of target parameters for bond lengths, bond angles, torsion angles and chirality taken from the input coordinate file instead of the value from the distributed libraries. This is useful if the input coordinates are reliable, e.g. from an ultra high resolution structure or energy minimised.

FILE_CIF <filename>

FILE_CSD <filename>

FILE_PDB <filename>

Coordinates input in mmCIF, CSD or PDB format.

FILE_L <filename>

Additional input library file. The distribution files are read by default - only user supplied file needs to be specified with this keyword.

FILE_L2 <filename>

Combine the library file <filename> with the file specified by FILE_L. The program will only perform the file merging if this option is present.

FILE_O <filename>

Overrides the default output file names so

filename should not contain a dot (.); the extension will be added automatically.

HFLAG <Y | A | N>

Default: <Y>

Output the input hydrogen atoms without any modification
Generate hydrogens in their riding positions from the atom chemical types
Output a coordinate file without hydrogen atoms

IND <N | Y>

Default: <N>

Create index of mon_lib.cif to output file: new_mon_lib_ind.cif

LIST <M | S | L>

Default: <M>

Controls output to the log file.

short output
medium output
long output

MON <monomer>

[compulsory if specific monomer is to be identified]

The input <monomer> name is case sensitive, and must match the library name exactly. For the indicated monomer output

If <monomer> is * a list of all monomers in the library is output to the log file.


Default: <N>

Do not read the distributed library file - this can speed up running LIBCHECK if the required monomer description is in a user generated library file (FILE_L).

REF <Y | N>

Default: <Y>

An energy minimisation of E_total for the new monomer is carried out in both cartesian and torsion angle space.
        E_total = E_bond + E_angle + E_tors + E_vdw + E_hb

                 E_bond  = sum ( Kb * (Bobs     -Bidl)**2    )
                 E_angle = sum ( Ka * (ANGLEobs -ANGLEidl)**2)
                 E_tors  = sum ( Kt * (PHIobs   -PHIidl)**2  )
                 E_vdw   = Lennard-Jones 6-12 potential.

where Ka, Kb and Kt are force field constants.


This must be the last keyword.

This will generate a set of coordinates with ideal bonds, angles, chiral centres and planes. A different idealisation procedure is done in REFMAC.


Roadmap of library entry check

When checking monomer descriptions, LIBCHECK first of all checks the presence of the description of the specific monomer in the library entry.

         ! Look up the name in the library entry !
         ! Is it in the library entry ?          !
                !                     !
             no !                     ! yes
                v                     v
       +---------------+        +----------------------+
       ! Global search !   yes  !  Minimal description !
       !   matching ?  !--->----!    available?        !
       +---------------+        +----------------------+
               !                   !           ! 
            no !                   ! yes       ! no
               !                   !           v
               v                   v           ! 
               !                   !           !
               !                   !           !               
        +---------------------------------+    v
        ! create new complete description !
        +---------------------------------+    !
                        !                      !
                        !                      !
                        v                      v
                     !  Create coordinate file     !
                     !        Refinement           !
                     !  Create PostScript file     !

Procedure to create a new complete description

The program will create a complete description and write it to the output file. It will generate a new set of coordinates and create a PostScript file with a picture of new monomer.

This is the procedure

  1. If a minimal description is available take the list of bonds and all other available information available: atom chemical types, bond orders, chiralities and definitions of planes. If there is no minimal description then derive a list of bonds from input coordinates and take the element type for each atom.
  2. Create a list of chiral centres and planes either by analysing the given coordinates or by using given atom chemical types and bond orders.
  3. Define the rings from the connectivity list.
  4. Define or check the atom chemical types using the list of bonds, rings and actual angles. The presence of hydrogens in the coordinate list is very helpful.
  5. Check and correct the list of chiralities and planes using atom chemical types.
  6. Correct the list of planes by trying to find common elements.
  7. Create tree-like structure of the connectivity in the monomer.
  8. Add hydrogen atoms to the list of atoms.
  9. assign hydrogen atoms to the appropriate planes.
  10. Get target values of bond lengths, angles and torsions from either the input coordinates or the energetic library.
  11. Calculate observed values of parameters.
  12. If there is no coordinate file, generate and refine coordinates.
  13. Write files with a new library description, coordinates and create a PostScript picture.

Input and output files

Input files

LIBCHECK will automatically read the distributed monomer library files unless the keyword NODIST is used. The distributed files are listed in Introduction to monomer libraries.

LIBCHECK can optionally read

Output files


Example of Batch file

# --------------------------------
libcheck <<stop
# --------------------------------
# first line :   "_DOC  <N>,Y,A "
#   N - means without DOC-file: "libcheck.doc"
#   Y - create new file or rewrite if it is old file
#   A - means to keep old contents and add new information
_DOC  y
#      Keywords:
_MON  j1
_FILE_L  j1min.lib
_file_o j1new

Example of minimal description in j1min.lib

j1   'j1'  'non-polymer'   M
 j1  P  P
 j1  OPP  O
 j1  O1P  O
 j1  O2P  O
 j1  O5*  O
 j1  N1   N
 j1  C6   C
 j1  C2   C
 j1  O2   O
 j1  N3   N
 j1  C4   C
 j1  O4   O
 j1  C5   C
 j1  C5A  C
 j1  C2*  C
 j1  C5*  C
 j1  C4*  C
 j1  O4*  O
 j1  C1*  C
 j1  C3*  C
 j1  O3*  O
 j1  P   OPP  single
 j1  P   O1P  double
 j1  P   O2P  single
 j1  P   O5*  single
 j1  O5* C5*  single
 j1  N1  C6   single
 j1  N1  C2   single
 j1  N1  C1*  single
 j1  C6  C5   double
 j1  C2  O2   double
 j1  C2  N3   single
 j1  N3  C4   single
 j1  C4  O4   double
 j1  C4  C5   single
 j1  C5  C5A  single
 j1  C2* C1*  single
 j1  C2* C3*  single
 j1  C5* C4*  single
 j1  C4* O4*  single
 j1  C4* C3*  single
 j1  O4* C1*  single
 j1  C3* O3*  single
 j1       chir_01  C4*  C5*  O4*  C3*     positiv

Example of complete description in j1new.lib

j1       j1  'j1                                  ' non-polymer        36  21 .
 j1            O4   O    O         0.000
 j1            C4   C    CR6       0.000
 j1            N3   N    NR16      0.000
 j1            HN3  H    HNR6      0.000
 j1            C2   C    CR6       0.000
 j1            O2   O    O         0.000
 j1            C5   C    CR6       0.000
 j1            C5A  C    CH3       0.000
 j1            H5A3 H    HCH3      0.000
 j1            H5A2 H    HCH3      0.000
 j1            H5A1 H    HCH3      0.000
 j1            C6   C    CR16      0.000
 j1            H6   H    HCR6      0.000
 j1            N1   N    NR6       0.000
 j1            C1*  C    CH1       0.000
 j1            H1*  H    HCH1      0.000
 j1            C2*  C    CH2       0.000
 j1            H2*2 H    HCH2      0.000
 j1            H2*1 H    HCH2      0.000
 j1            O4*  O    O2        0.000
 j1            C4*  C    CH1       0.000
 j1            H4*  H    HCH1      0.000
 j1            C3*  C    CH1       0.000
 j1            H3*  H    HCH1      0.000
 j1            O3*  O    OH1       0.000
 j1            HO3* H    HOH1      0.000
 j1            C5*  C    CH2       0.000
 j1            H5*1 H    HCH2      0.000
 j1            H5*2 H    HCH2      0.000
 j1            O5*  O    O2        0.000
 j1            P    P    P         0.000
 j1            O1P  O    OP        0.000
 j1            O2P  O    OH1       0.000
 j1            HO2P H    HOH1      0.000
 j1            OPP  O    OH1       0.000
 j1            HOPP H    HOH1      0.000
 j1       O4   n/a  C4   START
 j1       C4   O4   C5   .
 j1       N3   C4   C2   .
 j1       HN3  N3   .    .
 j1       C2   N3   O2   .
 j1       O2   C2   .    .
 j1       C5   C4   C6   .
 j1       C5A  C5   H5A1 .
 j1       H5A3 C5A  .    .
 j1       H5A2 C5A  .    .
 j1       H5A1 C5A  .    .
 j1       C6   C5   N1   .
 j1       H6   C6   .    .
 j1       N1   C6   C1*  .
 j1       C1*  N1   O4*  .
 j1       H1*  C1*  .    .
 j1       C2*  C1*  H2*1 .
 j1       H2*2 C2*  .    .
 j1       H2*1 C2*  .    .
 j1       O4*  C1*  C4*  .
 j1       C4*  O4*  C5*  .
 j1       H4*  C4*  .    .
 j1       C3*  C4*  O3*  .
 j1       H3*  C3*  .    .
 j1       O3*  C3*  HO3* .
 j1       HO3* O3*  .    .
 j1       C5*  C4*  O5*  .
 j1       H5*1 C5*  .    .
 j1       H5*2 C5*  .    .
 j1       O5*  C5*  P    .
 j1       P    O5*  OPP  .
 j1       O1P  P    .    .
 j1       O2P  P    HO2P .
 j1       HO2P O2P  .    .
 j1       OPP  P    HOPP .
 j1       HOPP OPP  .    END
 j1       N1   C2   .    ADD
 j1       C2*  C3*  .    ADD
 j1       OPP  P       single      1.699    0.020
 j1       O1P  P       double      1.610    0.020
 j1       O2P  P       single      1.699    0.020
 j1       P    O5*     single      1.610    0.020
 j1       O5*  C5*     single      1.426    0.020
 j1       N1   C6      single      1.337    0.020
 j1       N1   C2      single      1.350    0.020
 j1       C1*  N1      single      1.465    0.020
 j1       C6   C5      double      1.390    0.020
 j1       O2   C2      double      1.330    0.020
 j1       C2   N3      single      1.337    0.020
 j1       N3   C4      single      1.337    0.020
 j1       C4   O4      double      1.330    0.020
 j1       C5   C4      single      1.384    0.020
 j1       C5A  C5      single      1.506    0.020
 j1       C2*  C1*     single      1.524    0.020
 j1       C2*  C3*     single      1.524    0.020
 j1       C5*  C4*     single      1.524    0.020
 j1       C4*  O4*     single      1.426    0.020
 j1       C3*  C4*     single      1.524    0.020
 j1       O4*  C1*     single      1.426    0.020
 j1       O3*  C3*     single      1.432    0.020
 j1       HOPP OPP     single      0.967    0.020
 j1       HO2P O2P     single      0.967    0.020
 j1       H6   C6      single      1.083    0.020
 j1       HN3  N3      single      1.040    0.020
 j1       H5A1 C5A     single      1.059    0.020
 j1       H5A2 C5A     single      1.059    0.020
 j1       H5A3 C5A     single      1.059    0.020
 j1       H2*1 C2*     single      1.092    0.020
 j1       H2*2 C2*     single      1.092    0.020
 j1       H5*1 C5*     single      1.092    0.020
 j1       H5*2 C5*     single      1.092    0.020
 j1       H4*  C4*     single      1.099    0.020
 j1       H1*  C1*     single      1.099    0.020
 j1       H3*  C3*     single      1.099    0.020
 j1       HO3* O3*     single      0.967    0.020
 j1       O4   C4   N3    120.000    3.000
 j1       O4   C4   C5    120.000    3.000
 j1       N3   C4   C5    120.000    3.000
 j1       C4   N3   HN3   120.000    3.000
 j1       C4   N3   C2    120.000    3.000
 j1       HN3  N3   C2    120.000    3.000
 j1       N3   C2   O2    120.000    3.000
 j1       N3   C2   N1    120.000    3.000
 j1       O2   C2   N1    120.000    3.000
 j1       C4   C5   C5A   120.000    3.000
 j1       C4   C5   C6    120.000    3.000
 j1       C5A  C5   C6    120.000    3.000
 j1       C5   C5A  H5A3  109.470    3.000
 j1       C5   C5A  H5A2  109.470    3.000
 j1       C5   C5A  H5A1  109.470    3.000
 j1       H5A3 C5A  H5A2  109.470    3.000
 j1       H5A3 C5A  H5A1  109.470    3.000
 j1       H5A2 C5A  H5A1  109.470    3.000
 j1       C5   C6   H6    120.000    3.000
 j1       C5   C6   N1    120.000    3.000
 j1       H6   C6   N1    120.000    3.000
 j1       C6   N1   C1*   120.000    3.000
 j1       C6   N1   C2    120.000    3.000
 j1       C1*  N1   C2    120.000    3.000
 j1       N1   C1*  H1*   109.470    3.000
 j1       N1   C1*  C2*   109.470    3.000
 j1       N1   C1*  O4*   109.470    3.000
 j1       H1*  C1*  C2*   108.340    3.000
 j1       H1*  C1*  O4*   109.470    3.000
 j1       C2*  C1*  O4*   109.470    3.000
 j1       C1*  C2*  H2*2  109.470    3.000
 j1       C1*  C2*  H2*1  109.470    3.000
 j1       C1*  C2*  C3*   111.000    3.000
 j1       H2*2 C2*  H2*1  107.900    3.000
 j1       H2*2 C2*  C3*   109.470    3.000
 j1       H2*1 C2*  C3*   109.470    3.000
 j1       C1*  O4*  C4*   111.800    3.000
 j1       O4*  C4*  H4*   109.470    3.000
 j1       O4*  C4*  C3*   109.470    3.000
 j1       O4*  C4*  C5*   109.470    3.000
 j1       H4*  C4*  C3*   108.340    3.000
 j1       H4*  C4*  C5*   108.340    3.000
 j1       C3*  C4*  C5*   111.000    3.000
 j1       C4*  C3*  H3*   108.340    3.000
 j1       C4*  C3*  O3*   109.470    3.000
 j1       C4*  C3*  C2*   111.000    3.000
 j1       H3*  C3*  O3*   109.470    3.000
 j1       H3*  C3*  C2*   108.340    3.000
 j1       O3*  C3*  C2*   109.470    3.000
 j1       C3*  O3*  HO3*  109.470    3.000
 j1       C4*  C5*  H5*1  109.470    3.000
 j1       C4*  C5*  H5*2  109.470    3.000
 j1       C4*  C5*  O5*   109.470    3.000
 j1       H5*1 C5*  H5*2  107.900    3.000
 j1       H5*1 C5*  O5*   109.470    3.000
 j1       H5*2 C5*  O5*   109.470    3.000
 j1       C5*  O5*  P     120.500    3.000
 j1       O5*  P    O1P   108.200    3.000
 j1       O5*  P    O2P   109.500    3.000
 j1       O5*  P    OPP   109.500    3.000
 j1       O1P  P    O2P   109.500    3.000
 j1       O1P  P    OPP   109.500    3.000
 j1       O2P  P    OPP   109.500    3.000
 j1       P    O2P  HO2P  120.000    3.000
 j1       P    OPP  HOPP  120.000    3.000
 j1       CONST_1  O4   C4   N3   C2     180.000    0.000   0
 j1       CONST_2  C4   N3   C2   O2     180.000    0.000   0
 j1       CONST_3  C4   N3   C2   N1       0.000    0.000   0
 j1       CONST_4  O4   C4   C5   C6     180.000    0.000   0
 j1       var_1    C4   C5   C5A  H5A1   180.000   20.000   1
 j1       CONST_5  C4   C5   C6   N1       0.000    0.000   0
 j1       CONST_6  C5   C6   N1   C1*    180.000    0.000   0
 j1       CONST_7  C5   C6   N1   C2       0.000    0.000   0
 j1       var_2    C6   N1   C1*  O4*    180.000   20.000   1
 j1       var_3    N1   C1*  C2*  C3*    180.000   20.000   3
 j1       var_4    N1   C1*  O4*  C4*    180.000   20.000   1
 j1       var_5    C1*  O4*  C4*  C5*    180.000   20.000   1
 j1       var_6    O4*  C4*  C3*  O3*    180.000   20.000   3
 j1       var_7    O4*  C4*  C3*  C2*      0.000   20.000   3
 j1       var_8    C4*  C3*  O3*  HO3*   180.000   20.000   1
 j1       var_9    O4*  C4*  C5*  O5*    180.000   20.000   3
 j1       var_10   C4*  C5*  O5*  P      180.000   20.000   1
 j1       var_11   C5*  O5*  P    OPP    180.000   20.000   1
 j1       var_12   O5*  P    O2P  HO2P   180.000   20.000   1
 j1       var_13   O5*  P    OPP  HOPP   180.000   20.000   1
 j1       chir_01  C4*  C5*  O4*  C3*     positiv
 j1       chir_02  C1*  N1   C2*  O4*     positiv
 j1       chir_03  C3*  C2*  C4*  O3*     positiv
 j1       plan-1    N1      0.020
 j1       plan-1    C6      0.020
 j1       plan-1    C2      0.020
 j1       plan-1    C1*     0.020
 j1       plan-1    N3      0.020
 j1       plan-1    C4      0.020
 j1       plan-1    C5      0.020
 j1       plan-1    O4      0.020
 j1       plan-1    H6      0.020
 j1       plan-1    HN3     0.020




Garib Murshudov, Eleanor Dodson, Maria Turkenburg, Liz Potterton, Kim Henrick