DIRDIF ORUSER    Supplement to ORBASE   DIRDIF-1998  Update 21 Nov. 1998
-------------    ORUSER with additional models for  'CCTEST'  structures
                 [ e-mail to  ptb@sci.kun.nl  for information and data ]
Contents:
=========
 
==> Introduction
==> Structure of this file
==> Format of a molecular fragment    [ note: MCODE : max 6 characters ]
==> Some examples of the use of this file = contents of ORUSER:

          MNUM     MCODE    comments
          ----------------------------------------
          .002     MONOT    model of standard test
          0.1 - 0.5  (*)    some simple examples
          8.       BASKET    )    models for some
          2.07     HELMA     )    local
          9.7      CUBIPY    )    structures

==> Additional CCTEST models:

          MNUM     MCODE    comments
          ---------------------------------------------------
          2.1      carol1   (am1) for CAROL  21 atoms =
          2.2      carol2   (am2) for CAROL         [ steroid
          2.3      carol3   (am3) for CAROL         [ moiety

          2.4      geram1   (am1) for GERA   < Berlin
          2.5      gera20   (A20) for GERA   d.a.: 20 degrees
          2.515    gera15   (A15) for GERA   d.a.: 15 degrees
          2.525    gera25   (A25) for GERA   d.a.: 25 degrees
          2.530    gera30   (A30) for GERA   d.a.: 30 degrees
          -- etcetera, dihedral angles in steps of 5, untill:
          2.590    gera90   (A90) for GERA   d.a.: 90 degrees

          2.6      calix1   (am1) for HUMMEL
          2.7      calix2   (am2) for HUMMEL
          2.8      calix3   (am3) for HUMMEL

          8.1      bask1    part of BASKET for NUNE
          8.2      bask2    part of BASKET for NUNE
          8.3      bask3    part of BASKET for NUNE
          8.4      bask4    part of BASKET for NUNE

Introduction
============
 
The instruction (see PRIMER) :    DIRDIF CCODE ORBASE
enables the retrieval of a model  (= molecular search fragment) from the
file ORBASE (the fragment data-base for the application of Vector Search
methods by the program ORIENT). The model may be modified interactively,
and is then stored in the ATMOD file.  The ATMOD file is needed when the
the program ORIENT is xecuted.
 
The file ORBASE (see hard-copy: DIRDIF.ORBASE.GALLERY  for its contents)
is supplemented by a file  ORUSER,  which is designed for adding  models
collected by an individual user.  The present, distributed  file  ORUSER
gives some examples, and serves as a starter.
 
Implementation:  a copy of the distributed  ORUSER  file  should be made
accessable (write permitted) to any individual user in a crystallography
group: any interesting model can then be added by him to his own private
ORUSER file, thus gradually creating a wealth of structural models which
are of interest in his own structural research.
Remember:  most chemists  work on projects  involving related molecules.
To the user: a correctly prepared ATMOD file  (for instance,  the output
file generated by the  ORBASE instruction)  is in the correct format and
can be appended to your own ORUSER file.
 
         ( The file ORUSER is searched first  when a fragment  is needed
         ( by the DIRDIF option ORBASE.  When the requested model is not
         ( found in ORUSER,  the search continues  in the file ORBASE .)
 
Structure of this file
======================
 
-  These introductory lines are followed by a list of entries.
-  Each entry (one model = one molecular fragment) is recognized by a
      header line ('ATMOD ' ...) and closed by the END line ('END ' ..)
-  Inbetween entries arbitrary comments are allowed.
-  The order of entries is irrelevant.
 
Format of a molecular fragment
==============================
 
-  All file records (lines) may consist of at most 72 characters
 
-  Each entry (one model = one molecular fragment) consists of
 
 * one header line: either for Cartesian coordinates:
      'ATMOD' MCODE MNUM ['CART'] [comment]
   or for fractional coordinates:
      'ATMOD' MCODE MNUM 'MCELL' a b c alpa beta gamma [comment]
   with:   MCODE : model-code-name of at most six characters
           MNUM : model number, 0.000 - 999.999, at most 3 decimal posns
           The order MCODE MNUM may be interchanged to MNUM MCODE
           Either one must be unique; the other one may be omitted
           MNUM=0 may be used as dummy (not for searching)
           In stead of 'MCELL' also 'CELL' is acceptable.
 
 * comment lines: wherever needed, only for printing:
      'REMARK' [comments]
 
 * data lines: one line for each atom:
      'ATOM'  at.name  x y z
   with:
       at.name = the chemical symbol,
                 (optional:) one number, and
                 (optional, after the number:) other characters
                 (at most 6 characters total).
                     Examples:    C     C12     C12'    C12A     CA2+
                     (= 4 C atoms and 1 Ca atom, respectively).
       Alternatively:
       at.name = chemical symbol, blank(s), and one integer number
                 (but in this case no other characters).
                     For instance: C 12    (= C12 ).
   and:
       x y z  =  atomic coordinates,  given as Cartesian coordinates
                 (in Angstroms) or as  fractional coordinates.
 
 * one end-sentinel:
      'END'
 
 
Some examples
=============
 
 
The following model is the standard MONOS test model under alias:
===> MCODE = MONOT , MNUM = 0.002, MCELL given for fractional coords.
 
ATMOD MONOT 0.002  MCELL 8.166 11.405 15.936 90 90 90 
REMARK this six-membered ring is (-C-CO-N-C-CO-N-) with two sp2 atoms 
REMARK where O is replaced by H  (distance modified ?) 
ATOM S 0.11660   0.19700   0.24470
ATOM C1    0.09700  -0.02880   0.22400 
ATOM C2   -0.12600   0.08840   0.31600 
ATOM C3   -0.08850   0.12700   0.22980 
ATOM H3   -0.17867   0.17284   0.20285 
ATOM N4   -0.03520   0.01900   0.18400 
ATOM N5    0.01400   0.05200   0.35800 
ATOM C6    0.15050   0.04700   0.29200 
ATOM H6    0.26046   0.02369   0.31401 
END 
 
 
Here is a simple entry, MCODE=IODINE, MNUM=0.1, Cartesian coordinates. 
The use of a diatomic model in ORIENT is a strong alternative to the 
use of heavy-atom Patterson methods using a constraint vector length. 
 
ATMOD IODINE 0.1    a diatomic molecule 
REMARK : a normal I-I bond, 2.7 Angstrom  (Note: not Van der Waals !) 
ATOM  I1   0.0  0.0  0.0 
ATOM  I2   2.7  0.0  0.0 
END 
Of course, such simple fragment can easily be supplied 
interactively, folloing the instruction:  DIRDIF CCODE ORBASE 
 
 
The use of a hexagonal axial system facilitates the generation of 
coordinates by hand: 
 
ATMOD PHENA  0.2  MCELL 1 1 1 90 90 120   1,3,5-trimethylbenzene. 
REMARK trimethyl benzene : Cii = methyl at ring atom Ci 
REMARK Note the hexagonal cell 
ATOM  C1   1.4   0.0  0. 
ATOM  C2   1.4   1.4  0. 
ATOM  C3   0.0   1.4  0. 
ATOM  C4  -1.4   0.0  0. 
ATOM  C5  -1.4  -1.4  0. 
ATOM  C6   0.0  -1.4  0. 
REMARK (center-C = 1.4) + (Ci - Cii = 1.5) = 2.9 
ATOM  C11  2.9   0.0  0. 
ATOM  C33  0.0   2.9  0. 
ATOM  C55 -2.9  -2.9  0. 
END 
This model can also be generated easily if you use the instruction: 
DIRDIF CCODE ORBASE ,   ask for model number 19.11 (or ask for: BENZENE) 
and add three carbon atoms, using the online editor (COFRED). 
 
 
ATMOD PO4  0.3  MCELL  1  1  1  90 90 120 
REMARK  P-O distance in the PO4 tetrahedron is 1.6 
REMARK Note the hexagonal cell 
ATOM   P    0. 0. 0.
ATOM   O1   0. 0. 1.6
ATOM   O2   1.508  0.    -0.535 
ATOM   O3   0. 1.508 -0.535 
ATOM   O4  -1.508 -1.508 -0.535 
 
 
Altenatively, the same geometry as model PO4 : 
ATMOD PO4A 0.31 MCELL  1  1  1  90 90 90 
REMARK  P-O distance in the PO4 tetrahedron is 1.6 
ATOM   P    0. 0. 0.
ATOM   O1   1.508  0.    -0.535 
ATOM   O2  -1.508  0.    -0.535 
ATOM   O3   0. 1.508  0.535 
ATOM   O4   0.    -1.508  0.535 
END 
Note: by changing cell dimensions (a=b=c= ....) and chemical symbols, 
one can easily make tetrahedrons for other chemical compounds. 
 
 
ATMOD GOLD 0.4  MCELL  1  1  1  90  90  120 
REMARK Au-PC3  ---> z = 1.95 = Au-P 
ATOM   AU 0. 0.     1.95
ATOM   P  0. 0.     0.
REMARK  for P-C = 1.90 Ang:  x,y= 1.90 sin(109.53), z = 1.90 cos(109.53) 
ATOM   C1 1.791  0.    -0.635 
ATOM   C2 0. 1.791 -0.635
ATOM   C3    -1.791 -1.791 -0.635 
END 
Note: by changing parameters (x=y=..., z=...) and chemical symbols, 
one can easily make tetrahedrons for other chemical compounds. 
Note that the accuracy need not be better than 0.1 Angstrom. 
 
 
ATMOD  PF6 0.5 MCELL 1.7 1.7 1.7 90 90 90 
REMARK octahedron,  P-F distance = a=b=c (unit cell) 
ATOM  P   0.  0.  0. 
ATOM  F1  1.  0.  0. 
ATOM  F2  0.  1.  0. 
ATOM  F3  0.  0.  1. 
ATOM  F4 -1.  0.  0. 
ATOM  F5  0. -1.  0. 
ATOM  F6  0.  0. -1. 
END 
Note: by changing cell dimensions (a=b=c= ....) and chemical symbols, 
one can easily make octahedrons for other chemical compounds. 
 
 
The following entries (model parameter sets) are examples 
from our own structural work. 
 
ATMOD BASKET 8 MCELL 17.242 11.208 19.536 90.0 109.80 90.0 
REMARK 42 atoms of compound NOLTEC 
ATOM C1    0.90555  0.39892  0.51567 
ATOM C2    0.95187  0.34641  0.47838 
ATOM C3    0.94301  0.37535  0.40554 
ATOM C4    0.88541  0.46415  0.37015 
ATOM C5    0.83726  0.51666  0.40920 
ATOM C6    0.84573  0.48486  0.47866 
ATOM O1    1.01527  0.26759  0.51411 
ATOM O2    0.78148  0.60548  0.37451 
ATOM C7    0.79383  0.54540  0.51733 
ATOM C8    0.92518  0.37280  0.59554 
ATOM N1    0.85685  0.33052  0.61653 
ATOM C9    0.79199  0.40857  0.62057 
ATOM N2    0.75017  0.46380  0.55017 
ATOM C10   0.67285  0.42107  0.51533 
ATOM O4    0.62660  0.45087  0.45473 
ATOM N3    0.76067  0.20298  0.61934 
ATOM C11   0.72315  0.31623  0.62553 
ATOM N4    0.65382  0.34414  0.56210 
ATOM C12   0.83306  0.21379  0.60730 
ATOM O3    0.87259  0.13105  0.59462 
ATOM C15   0.58885  0.15382  0.50250 
ATOM C16   0.52993  0.12220  0.43852 
ATOM C17   0.52867  0.01297  0.40166 
ATOM C18   0.59348  -0.06727  0.43378 
ATOM C19   0.65623  -0.03600  0.50016 
ATOM C20   0.65311  0.06794  0.53465 
ATOM O5    0.46159  0.19718  0.40673 
ATOM O6    0.71808  -0.11837  0.53149 
ATOM C13   0.71432  0.09212  0.61005 
ATOM C14   0.58068  0.26815  0.53998 
ATOM C21   0.81901  0.49843  0.68099 
ATOM C22   0.88150  0.46925  0.74577 
ATOM C23   0.90136  0.54748  0.80474 
ATOM C24   0.85871  0.65489  0.79893 
ATOM C25   0.79623  0.68408  0.73415 
ATOM C26   0.77638  0.60585  0.67517 
ATOM C27   0.70363  0.32670  0.69575 
ATOM C28   0.64401  0.40721  0.70060 
ATOM C29   0.63141  0.42399  0.76682 
ATOM C30   0.67844  0.36025  0.82817 
ATOM C31   0.73806  0.27976  0.82331 
ATOM C32   0.75065  0.26298  0.75710 
END 
 
 
ATMOD CUBIPY 9.7 MCELL 13.95 10. 13.95 90. 120. 90. 
REMARK  CU-BIPYRIDINE 
ATOM  N1  0.1  0.0  0.1 
ATOM  C2  0.1  0.0  0.0 
ATOM  C3  0.0  0.0 -0.1 
ATOM  C4 -0.1  0.0 -0.1 
ATOM  C5 -0.1  0.0  0.0 
ATOM  C6  0.0  0.0  0.1 
ATOM  N7  0.308 0.0  0.1 
ATOM  C8  0.208 0.0  0.0 
ATOM  C9  0.208 0.0 -0.1 
ATOM  C10  0.308 0.0 -0.1 
ATOM  C11  0.408 0.0  0.0 
ATOM  C12  0.408 0.0  0.1 
ATOM  C13 -0.208 0.0  0.0 
ATOM  CU   0.268 0.0 0.220 
END 
 
 
ATMOD HELMA 2.07  MCELL 7.0417 9.5341 25.411 90. 90. 90. 
ATOM N1    0.60376  0.40536  0.00171 
ATOM C2    0.58234  0.50990  0.03509 
ATOM H2    0.57180  0.61890  0.02870 
ATOM N3    0.56351  0.45969  0.08308 
ATOM C4    0.57416  0.31394  0.08009 
ATOM H4    0.56100  0.26490  0.11470 
ATOM C5    0.60006  0.27924  0.02898 
ATOM H5    0.58800  0.19590  0.00410 
ATOM C6    0.62572  0.42423  -0.05442 
ATOM H6    0.69940  0.52920  -0.06030 
ATOM C8    0.54021  0.54072  0.13106 
END 
 
 
--- Here follow additional models for CCTEST structures, 
--- which are not descibed in the ORBASE GALLERY . 
--- [  'Private' additions for use in DIRDIF workshops ] 
 
 
ATMOD CAROL1 2.1 MCELL 6.6289  12.5448 49.80949 90 90.06799 90
REMARK model old:am1 (21 atoms) = MOLA < ATLIT$  unit cell: CAROL 
ATOM C101   0.211875  0.000596  0.456957  6.133602 
ATOM C102   0.156395  0.019496  0.487187  7.551563 
ATOM C103   0.039117  0.118278  0.490914  6.876897 
ATOM C104  -0.149296  0.124311  0.473693  5.533497 
ATOM C105  -0.085522  0.105684  0.443467  5.058784 
ATOM C106  -0.266190  0.123550  0.425014  5.559689 
ATOM C107  -0.197212  0.114767  0.394921  6.222634 
ATOM C108  -0.086269  0.014265  0.388952  4.295648 
ATOM C109   0.095432 -0.000251  0.407704  3.868502 
ATOM C110   0.026445  0.002214  0.439063  5.059423 
ATOM C111   0.232584 -0.087855  0.401263  4.904736 
ATOM C112   0.294376 -0.092435  0.371245  4.869411 
ATOM C113   0.111581 -0.088804  0.352957  3.268702 
ATOM C114  -0.003669  0.013815  0.359949  4.061131 
ATOM C115  -0.159551  0.029742  0.337647  4.784226 
ATOM C116  -0.048396 -0.015376  0.312838  4.772146 
ATOM C117   0.152235 -0.066632  0.322506  2.980194 
ATOM C118  -0.018085 -0.184833  0.355808  5.013161 
ATOM C119  -0.106014 -0.097343  0.443922  7.019137 
ATOM C120   0.215426 -0.161208  0.304749  3.803232 
ATOM C130  -0.263683  0.228709  0.477840  8.236986 
END                 
 
ATMOD CAROL2 2.2 MCELL 6.6289  12.5448 49.80949 90 90.06799 90
REMARK model old:am2 (21 atoms) = MOLB < ATLIT$  unit cell: CAROL 
ATOM C201 0.299725  0.360315  0.419864  6.655916 
ATOM C202 0.233018  0.404353  0.447685  7.219588 
ATOM C203 0.373990  0.487961  0.457663  7.188699 
ATOM C204 0.399812  0.583374  0.438503  6.284099 
ATOM C205 0.467256  0.537059  0.410917  4.411363 
ATOM C206 0.512652  0.626361  0.390648  4.744412 
ATOM C207 0.602999  0.576724  0.364875  4.161611 
ATOM C208 0.475890  0.490790  0.353007  3.697803 
ATOM C209 0.426778  0.404854  0.373262  4.002575 
ATOM C210 0.319584  0.453176  0.398964  4.613670 
ATOM C211 0.304366  0.315584  0.360602  5.314404 
ATOM C212 0.417054  0.264376  0.336067  4.319474 
ATOM C213 0.468018  0.350009  0.314706  3.314067 
ATOM C214 0.583607  0.436217  0.329816  3.485187 
ATOM C215 0.670007  0.505464  0.307064  5.119467 
ATOM C216 0.714867  0.426795  0.284012  4.686343 
ATOM C217 0.625016  0.316755  0.293248  3.325751 
ATOM C218 0.276402  0.393086  0.301641  5.545370 
ATOM C219 0.115592  0.496282  0.392602  5.908148 
ATOM C220 0.567962  0.245795  0.268552  3.774054 
ATOM C230 0.546613  0.663198  0.449747  8.108854 
END                 
 
ATMOD CAROL3 2.3 MCELL 6.6289  12.5448 49.80949 90 90.06799 90
REMARK model old:am3 (21 atoms) = MOLC < ATLIT$  unit cell: CAROL 
ATOM C301   -0.450534 -0.015750 -0.053339  6.088964 
ATOM C302   -0.586391 -0.021120 -0.079166  7.963064 
ATOM C303   -0.504514 -0.109054 -0.097850  7.562312 
ATOM C304   -0.504395 -0.215107 -0.083782  6.003603 
ATOM C305   -0.374693 -0.208488 -0.057249  4.956282 
ATOM C306   -0.355570 -0.315446 -0.043064  6.617589 
ATOM C307   -0.207793 -0.310354 -0.019175  6.130055 
ATOM C308   -0.276621 -0.224373  0.000328  4.192266 
ATOM C309   -0.304941 -0.116879 -0.013772  4.476934 
ATOM C310   -0.454950 -0.124128 -0.038218  4.599181 
ATOM C311   -0.353590 -0.029870  0.006337  5.094153 
ATOM C312   -0.209301 -0.022555  0.030060  5.128268 
ATOM C313   -0.188544 -0.128486  0.044687  4.239660 
ATOM C314   -0.128900 -0.210423  0.023549  4.855865 
ATOM C315   -0.066943 -0.310119  0.039102  6.835774 
ATOM C316    0.024778 -0.262241  0.065643  5.536212 
ATOM C317   -0.012526 -0.138469  0.064879  3.845487 
ATOM C318   -0.389188 -0.157314  0.058062  6.110395 
ATOM C319   -0.668694 -0.147948 -0.028479  6.077759 
ATOM C320   -0.033344 -0.092057  0.093047  4.569219 
ATOM C330   -0.416606 -0.293045 -0.102796  8.973346 
END                 
 
 
ATMOD  GERAM1 2.4  CART - model from Berlin 
REMARK calculated and CORRECTED COORDINATES MARIANNA STRUMPEL 8 NOV 95 
ATOM C1    3.20455  .53364  .79747 
ATOM C2    3.60975 1.41987 -.19118 
ATOM C3    2.86934 2.56734 -.40841 
ATOM C4    1.71180 2.81998  .31895 
ATOM C5    1.22746 1.87705 1.23981 
ATOM C6    2.05060  .78255 1.54018 
ATOM C7    -.14913 2.00404 1.92675 
ATOM C8   -1.3276 1.24428 1.29312 
ATOM C15   -.02080 1.39362 3.32988 
ATOM C18    .50953 -.05201 3.12619 
ATOM O191  1.80724 -.09925 2.56131 
ATOM C12  -1.4056 -.09012 1.38588 
ATOM C13   -.42561 -.83085 2.23051 
ATOM O14   3.96062 -.58334 1.02651 
ATOM O15   4.72180 1.18395 -.94750 
ATOM C17   1.05367 4.14357  .04863 
ATOM O192 -1.2779 1.36233 3.98098 
ATOM O20    .82856 2.16014 4.16244 
ATOM O21    .64071 -.73416 4.35817 
ATOM C22  -2.4451 1.94185  .56697 
ATOM O24   -.38383 -2.0429 2.19505 
END                 
 
 
ATMOD  GERA20 2.5  CART  model A20  dehedral angle = 20 degrees 
REMARK model A20 generated by ORFLEX = set 18 
ATOM  C1    1.10094 -0.79264 -0.39246 
ATOM  C2    1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -1.97275  1.33235 -1.53161 
ATOM  C8   -1.02587  2.13839 -0.70150 
ATOM  C9   -1.13720  3.53349 -0.69572 
ATOM  C10  -0.19975  4.23366 -0.00319 
ATOM  C11   0.79459  3.61467  0.70798 
ATOM  C12   0.95102  2.25454  0.72614 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1    2.24081 -0.19351 -0.86004 
ATOM  O2    2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.99420  1.69943  1.41936 
ATOM  O11   1.66691  4.38630  1.42945 
ATOM  O10  -0.25877  5.60225 -0.02251 
END                 
 
 
ATMOD  GERA15 2.515 CART  model A15  dehedral angle = 15 degrees 
ATOM  C1    1.10094 -0.79264 -0.39246 
ATOM  C2    1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -2.09962  1.33138 -1.35343 
ATOM  C8   -1.08453  2.13786 -0.60874 
ATOM  C9   -1.19587  3.53288 -0.59285 
ATOM  C10  -0.20210  4.23352  0.01558 
ATOM  C11   0.85085  3.61504  0.63718 
ATOM  C12   1.00918  2.25501  0.64121 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1    2.24081 -0.19351 -0.86004 
ATOM  O2    2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   2.10917  1.70045  1.24070 
ATOM  O11   1.78222  4.38709  1.28013 
ATOM  O10  -0.26349  5.60208  0.00190 
END                               
ATMOD  GERA25 2.525 CART  model A25  dehedral angle = 25 degrees 
ATOM  C1    1.10094 -0.79264 -0.39246 
ATOM  C2    1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -1.83084  1.33319 -1.69805 
ATOM  C8   -0.95934  2.13885 -0.78878 
ATOM  C9   -1.06979  3.53403 -0.79310 
ATOM  C10  -0.19577  4.23379 -0.02167 
ATOM  C11   0.73237  3.61436  0.77361 
ATOM  C12   0.88568  2.25413  0.80568 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1    2.24081 -0.19351 -0.86004 
ATOM  O2    2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.86409  1.69855  1.58733 
ATOM  O11   1.53904  4.38564  1.56816 
ATOM  O10  -0.25193  5.60242 -0.04642 
END                               
ATMOD  GERA30 2.530 CART  model A30  dehedral angle = 30 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -1.67496  1.33387 -1.85150 
ATOM  C8   -0.88546  2.13924 -0.86994 
ATOM  C9   -0.99414  3.53449 -0.88422 
ATOM  C10  -0.19020  4.23391 -0.03974 
ATOM  C11   0.66468  3.61412  0.83356 
ATOM  C12   0.81366  2.25379  0.87922 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.71983  1.69780  1.74331 
ATOM  O11   1.39956  4.38510  1.69520 
ATOM  O10  -0.24303  5.60257 -0.06964 
END                               
ATMOD  GERA35 2.535 CART  model A35  dehedral angle = 35 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -1.50629  1.33441 -1.99077 
ATOM  C8   -0.80479  2.13956 -0.94435 
ATOM  C9   -0.91084  3.53488 -0.96841 
ATOM  C10  -0.18307  4.23403 -0.05726 
ATOM  C11   0.59201  3.61394  0.88739 
ATOM  C12   0.73550  2.25353  0.94621 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.56254  1.69720  1.88613 
ATOM  O11   1.24954  4.38470  1.80959 
ATOM  O10  -0.23215  5.60271 -0.09200 
END                               
ATMOD  GERA40 2.540 CART  model A40  dehedral angle = 40 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -1.32613  1.33479 -2.11482 
ATOM  C8   -0.71794  2.13980 -1.01145 
ATOM  C9   -0.82052  3.53518 -1.04502 
ATOM  C10  -0.17444  4.23413 -0.07408 
ATOM  C11   0.51493  3.61382  0.93468 
ATOM  C12   0.65181  2.25333  1.00613 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.39339  1.69675  2.01469 
ATOM  O11   1.09012  4.38444  1.91048 
ATOM  O10  -0.21935  5.60283 -0.11333 
END                               
ATMOD  GERA45 2.545 CART  model A45  dehedral angle = 45 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -1.13585  1.33500 -2.22269 
ATOM  C8   -0.62557  2.13996 -1.07072 
ATOM  C9   -0.72387  3.53540 -1.11346 
ATOM  C10  -0.16438  4.23422 -0.09009 
ATOM  C11   0.43402  3.61377  0.97507 
ATOM  C12   0.56320  2.25322  1.05853 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.21368  1.69646  2.12803 
ATOM  O11   0.92251  4.38431  1.99709 
ATOM  O10  -0.20475  5.60294 -0.13345 
END                               
ATMOD  GERA50 2.550 CART  model A50  dehedral angle = 50 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -0.93689  1.33506 -2.31357 
ATOM  C8   -0.52839  2.14004 -1.12172 
ATOM  C9   -0.62162  3.53553 -1.17322 
ATOM  C10  -0.15296  4.23430 -0.10517 
ATOM  C11   0.34990  3.61379  1.00825 
ATOM  C12   0.47037  2.25317  1.10301 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   1.02478  1.69632  2.22527 
ATOM  O11   0.74799  4.38433  2.06876 
ATOM  O10  -0.18845  5.60304 -0.15223 
END                               
ATMOD  GERA55 2.555 CART  model A55  dehedral angle = 55 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -0.73076  1.33495 -2.38676 
ATOM  C8   -0.42713  2.14004 -1.16405 
ATOM  C9   -0.51455  3.53557 -1.22384 
ATOM  C10  -0.14027  4.23437 -0.11919 
ATOM  C11   0.26321  3.61388  1.03398 
ATOM  C12   0.37402  2.25321  1.13923 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   0.82812  1.69634  2.30568 
ATOM  O11   0.56790  4.38448  2.12495 
ATOM  O10  -0.17057  5.60311 -0.16952 
END                               
ATMOD  GERA60 2.560 CART  model A60  dehedral angle = 60 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -0.51904  1.33469 -2.44171 
ATOM  C8   -0.32257  2.13995 -1.19740 
ATOM  C9   -0.40347  3.53553 -1.26494 
ATOM  C10  -0.12641  4.23443 -0.13205 
ATOM  C11   0.17460  3.61403  1.05205 
ATOM  C12   0.27487  2.25332  1.16691 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   0.62520  1.69651  2.36864 
ATOM  O11   0.38358  4.38477  2.16523 
ATOM  O10  -0.15126  5.60317 -0.18518 
END                               
ATMOD  GERA65 2.565 CART  model A65  dehedral angle = 65 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -0.30334  1.33426 -2.47800 
ATOM  C8   -0.21550  2.13979 -1.22151 
ATOM  C9   -0.28924  3.53539 -1.29620 
ATOM  C10  -0.11148  4.23447 -0.14365 
ATOM  C11   0.08476  3.61424  1.06234 
ATOM  C12   0.17369  2.25350  1.18584 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   0.41757  1.69685  2.41368 
ATOM  O11   0.19647  4.38520  2.18929 
ATOM  O10  -0.13065  5.60322 -0.19910 
END                               
ATMOD  GERA70 2.570 CART  model A70  dehedral angle = 70 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7   -0.08530  1.33368 -2.49535 
ATOM  C8   -0.10674  2.13955 -1.23619 
ATOM  C9   -0.17272  3.53518 -1.31738 
ATOM  C10  -0.09560  4.23450 -0.15391 
ATOM  C11  -0.00564  3.61452  1.06475 
ATOM  C12   0.07125  2.25377  1.19589 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12   0.20680  1.69733  2.44045 
ATOM  O11   0.00796  4.38577  2.19696 
ATOM  O10  -0.10891  5.60324 -0.21117 
END                               
ATMOD  GERA75 2.575 CART  model A75  dehedral angle = 75 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7 0.13343  1.33294 -2.49363 
ATOM  C8 0.00289  2.13923 -1.24134 
ATOM  C9   -0.05479  3.53487 -1.32833 
ATOM  C10  -0.07888  4.23451 -0.16275 
ATOM  C11  -0.09590  3.61486  1.05928 
ATOM  C12  -0.03168  2.25410  1.19697 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12  -0.00550  1.69797  2.44875 
ATOM  O11  -0.18049  4.38645  2.18816 
ATOM  O10  -0.08620  5.60324 -0.22130 
END                               
ATMOD  GERA80 2.580 CART  model A80  dehedral angle = 80 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7 0.35117  1.33206 -2.47286 
ATOM  C8 0.11255  2.13883 -1.23692 
ATOM  C9 0.06364  3.53449 -1.32897 
ATOM  C10  -0.06145  4.23451 -0.17009 
ATOM  C11  -0.18535  3.61526  1.04596 
ATOM  C12  -0.13431  2.25450  1.18907 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12  -0.21771  1.69875  2.43852 
ATOM  O11  -0.36746  4.38727  2.16298 
ATOM  O10  -0.06270  5.60323 -0.22942 
END                               
ATMOD  GERA85 2.585 CART  model A85  dehedral angle = 85 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7 0.56628  1.33104 -2.43319 
ATOM  C8 0.22141  2.13836 -1.22295 
ATOM  C9 0.18167  3.53403 -1.31927 
ATOM  C10  -0.04345  4.23450 -0.17589 
ATOM  C11  -0.27329  3.61572  1.02490 
ATOM  C12  -0.23587  2.25496  1.17226 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12  -0.42823  1.69967  2.40982 
ATOM  O11  -0.55152  4.38820  2.12159 
ATOM  O10  -0.03857  5.60320 -0.23545 
END                               
ATMOD  GERA90 2.590 CART  model A90  dehedral angle = 90 degrees 
ATOM  C1 1.10094 -0.79264 -0.39246 
ATOM  C2 1.05791 -2.18657 -0.31567 
ATOM  C3   -0.07466 -2.81995  0.13889 
ATOM  C4   -1.18704 -2.06637  0.51701 
ATOM  C5   -1.16023 -0.68102  0.43625 
ATOM  C7 0.77710  1.32989 -2.37492 
ATOM  C8 0.32863  2.13783 -1.19955 
ATOM  C9 0.29841  3.53349 -1.29933 
ATOM  C10  -0.02502  4.23447 -0.18010 
ATOM  C11  -0.35906  3.61622  0.99625 
ATOM  C12  -0.33557  2.25549  1.14666 
ATOM  C13   0.00488  1.48111  0.01159 
ATOM  C14   0.00000  0.00000  0.00000 
ATOM  C6   -2.39134  0.08400  0.82237 
ATOM  O1 2.24081 -0.19351 -0.86004 
ATOM  O2 2.13846 -2.94086 -0.69033 
ATOM  O3   -0.09458 -4.18773  0.21428 
ATOM  O12  -0.63544  1.70071  2.36290 
ATOM  O11  -0.73128  4.38924  2.06433 
ATOM  O10  -0.01401  5.60315 -0.23936 
END                               
 
ATMOD 2.6  CALIX1 MCELL 28.83 19.12 26.24 90. 90. 90. 
REMARK from CALIX 90.05 FAZKEW , tails removed. Old:am1 
ATOM  C1    0.38450  0.18620  0.41270 
ATOM  C2    0.33660  0.18120  0.41230 
ATOM  C3    0.31180  0.22230  0.37900 
ATOM  C4    0.33360  0.26360  0.34170 
ATOM  C5    0.38200  0.26650  0.34210 
ATOM  C6    0.40710  0.22870  0.37850 
ATOM  O1    0.26300  0.21890  0.37890 
ATOM  C17    0.31330  0.13130  0.44910 
ATOM  C18    0.35730  -0.07450  0.40420 
ATOM  C19    0.32380  -0.04100  0.37510 
ATOM  C20    0.30620  0.02300  0.39300 
ATOM  C21    0.32380  0.05670  0.43500 
ATOM  C22    0.35770  0.01930  0.46350 
ATOM  C23    0.37400  -0.04510  0.44820 
ATOM  O3    0.27360  0.05750  0.36130 
ATOM  C34    0.30910  -0.06820  0.32260 
ATOM  C35    0.38210  0.05410  0.21090 
ATOM  C36    0.33340  0.05390  0.21040 
ATOM  C37    0.31000  0.01230  0.24490 
ATOM  C38    0.33440  -0.02760  0.28020 
ATOM  C39    0.38250  -0.02720  0.27820 
ATOM  C40    0.40630  0.01230  0.24530 
ATOM  O5    0.26150  0.01220  0.24500 
ATOM  C51    0.30800  0.10290  0.17440 
ATOM  C52    0.35360  0.30830  0.21770 
ATOM  C53    0.31970  0.27360  0.24860 
ATOM  C54    0.30180  0.21050  0.23050 
ATOM  C55    0.31860  0.17810  0.18740 
ATOM  C56    0.35120  0.21500  0.15770 
ATOM  C57    0.36800  0.28140  0.17270 
ATOM  O7    0.26980  0.17770  0.26200 
ATOM  C68    0.30720  0.30200  0.30000 
END                  
 
 
ATMOD 2.7  CALIX2 MCELL 13.64 13.15 14.95 85.03 73.96 93.99 
REMARK from CALIX 90.02 BIYDAO , tails remoced. Old:am2 
ATOM  C11   -0.46320  0.82000  0.38500 
ATOM  C21   -0.48270  0.71950  0.42640 
ATOM  C31   -0.56600  0.69530  0.50690 
ATOM  C41   -0.63230  0.76760  0.54110 
ATOM  C51   -0.61540  0.86420  0.49120 
ATOM  C61   -0.53020  0.89310  0.41230 
ATOM  C111   -0.40800  0.63650  0.38590 
ATOM  O11   -0.37160  0.84860  0.31010 
ATOM  C12   -0.59860  0.96330  0.23040 
ATOM  C22   -0.59680  1.01190  0.31000 
ATOM  C32   -0.67970  1.07280  0.34070 
ATOM  C42   -0.75800  1.08160  0.29800 
ATOM  C52   -0.75370  1.02870  0.21940 
ATOM  C62   -0.67320  0.96960  0.18460 
ATOM  C112   -0.51230  1.00250  0.35960 
ATOM  O12   -0.51750  0.90090  0.19350 
ATOM  C13   -0.64570  0.71550  0.12160 
ATOM  C23   -0.70810  0.79550  0.14530 
ATOM  C33   -0.80080  0.76730  0.20970 
ATOM  C43   -0.83380  0.66660  0.25070 
ATOM  C53   -0.76260  0.59360  0.22890 
ATOM  C63   -0.66860  0.61740  0.16540 
ATOM  C113   -0.67410  0.90630  0.10460 
ATOM  O13   -0.55120  0.74030  0.04650 
ATOM  C14   -0.49690  0.58400  0.26410 
ATOM  C24   -0.49460  0.56710  0.17380 
ATOM  C34   -0.39770  0.57300  0.10680 
ATOM  C44   -0.30740  0.59640  0.12820 
ATOM  C54   -0.31420  0.62130  0.21960 
ATOM  C64   -0.40820  0.61410  0.28870 
ATOM  C114   -0.59200  0.53780  0.14530 
ATOM  O14   -0.59060  0.57480  0.33380 
END                  
 
 
ATMOD 2.8  CALIX3 MCELL 12.43 15. 17.23 103.01 102.97 94.68 
REAMARK from CALIX 90.03 DAKSEN , tails removed. Old:am3 
ATOM  C1 -0.17580  0.21880  0.88300 
ATOM  C2 -0.28720  0.19190  0.87810 
ATOM  C3 -0.33610  0.24390  0.93400 
ATOM  C4 -0.27300  0.32450  0.99300 
ATOM  C5 -0.16450  0.35050  0.99230 
ATOM  C6 -0.11520  0.29890  0.93750 
ATOM  C7 -0.36080  0.11370  0.80800 
ATOM  O1 -0.12180  0.16860  0.82630 
ATOM  C16    -0.35160  0.10380  0.66050 
ATOM  C17    -0.37210  0.13780  0.59050 
ATOM  C18    -0.43570  0.20670  0.58560 
ATOM  C19    -0.47700  0.24660  0.65190 
ATOM  C20    -0.45350  0.21790  0.72280 
ATOM  C21    -0.38730  0.14630  0.72820 
ATOM  C22    -0.31720  0.10060  0.51860 
ATOM  O4 -0.29290  0.02810  0.66450 
ATOM  C31    -0.12990  0.20430  0.57030 
ATOM  C32    -0.05820  0.27920  0.57200 
ATOM  C33    -0.08620  0.32820  0.51460 
ATOM  C34    -0.19000  0.30610  0.45440 
ATOM  C35    -0.26230  0.23000  0.45650 
ATOM  C36    -0.23370  0.17800  0.51460 
ATOM  C37 0.04940  0.31650  0.64390 
ATOM  O7 -0.10750  0.15390  0.63050 
ATOM  C46 0.03360  0.33270  0.79100 
ATOM  C47    -0.00830  0.37240  0.85640 
ATOM  C48    -0.06990  0.44680  0.85230 
ATOM  C49    -0.09000  0.47940  0.78160 
ATOM  C50    -0.04870  0.43800  0.71530 
ATOM  C51 0.01180  0.36560  0.72070 
ATOM  C52 0.00320  0.33320  0.93270 
ATOM  O10 0.09270  0.25800  0.79260 
END                   
 
 
ATMOD  BASK2 8.2 CART 
REMARK  was bask1 !!!!! renamed === beschrijving? dec 98 
REMARK MANDJE ZONDER PHENYLEN EN ZONDER PHENYLVLEUGELS ? anders! 
REMARK basket without phenyls and without PHENYLwings  ?? 
ATOM  C1   -2.87102 -0.70712  1.58948 
ATOM  C6   -3.02513 -1.49274  0.41976 
ATOM  C7   -1.83667 -2.22542 -0.16387 
ATOM  C8   -1.57414 -0.66896  2.36004 
ATOM  N1   -0.41323 -0.20287  1.62310 
ATOM  C9 0.25248 -1.01625  0.63458 
ATOM  N2   -0.67044 -1.38271 -0.43160 
ATOM  C10  -0.44341 -0.74144 -1.61161 
ATOM  O4   -1.10792 -0.85225 -2.63903 
ATOM  N3 0.81037  1.28023  0.54543 
ATOM  C11   1.18391  0.04834 -0.11799 
ATOM  N4 0.71357 -0.01274 -1.47220 
ATOM  C12  -0.19027  1.13120  1.44170 
ATOM  O3   -0.74175  2.04402  2.04406 
ATOM  C15   0.53245  2.31522 -2.38042 
ATOM  C20   0.54992  3.11028 -1.17847 
ATOM  C13   1.26367  2.57004  0.04731 
ATOM  C14   1.17129  0.95421 -2.46655 
ATOM  C21   0.97188 -2.20587  1.19971 
ATOM  C27   2.67247 -0.25345  0.00382 
END                 
 
 
ATMOD  BASK1 8.1 CART 
REMARK was bask2 ! 
REMARK VIJFHOEKEN EN PHENYLVLEUGELSvleugels = ph ! 
REMARK five-membered rings with attached PHENYLwings ! 
ATOM  N1   -0.41323 -0.20287  1.62310 
ATOM  C9 0.25248 -1.01625  0.63458 
ATOM  N2   -0.67044 -1.38271 -0.43160 
ATOM  C10  -0.44341 -0.74144 -1.61161 
ATOM  O4   -1.10792 -0.85225 -2.63903 
ATOM  N3 0.81037  1.28023  0.54543 
ATOM  C11   1.18391  0.04834 -0.11799 
ATOM  N4 0.71357 -0.01274 -1.47220 
ATOM  C12  -0.19027  1.13120  1.44170 
ATOM  O3   -0.74175  2.04402  2.04406 
ATOM  C21   0.97188 -2.20587  1.19971 
ATOM  C22   1.54099 -2.12860  2.47086 
ATOM  C23   2.32348 -3.17946  2.94976 
ATOM  C24   2.53707 -4.30759  2.15724 
ATOM  C25   1.96785 -4.38498  0.88622 
ATOM  C26   1.18507 -3.33409  0.40739 
ATOM  C27   2.67247 -0.25345  0.00382 
ATOM  C28   3.29472 -1.10098 -0.91293 
ATOM  C29   4.62869 -1.46684 -0.73066 
ATOM  C30   5.33995 -0.98503  0.36839 
ATOM  C31   4.71749 -0.13768  1.28506 
ATOM  C32   3.38381  0.22816  1.10271 
END                 
 
 
ATMOD BASK3  8.3 CART 
REMARK MANDJE ZONDER PHENYLVLEUGELS  ? 
REMARK basket without PHENYLwings    ? 
ATOM  C1   -2.87102 -0.70712  1.58948 
ATOM  C2   -3.98477 -0.06192  2.09181 
ATOM  C3   -5.26934 -0.16124  1.50339 
ATOM  C4   -5.42052 -0.98503  0.36839 
ATOM  C5   -4.25496 -1.63371 -0.14867 
ATOM  C6   -3.02513 -1.49274  0.41976 
ATOM  O1   -3.90076  0.64574  3.29091 
ATOM  O2   -4.41251 -2.46138 -1.25493 
ATOM  C7   -1.83667 -2.22542 -0.16387 
ATOM  C8   -1.57414 -0.66896  2.36004 
ATOM  N1   -0.41323 -0.20287  1.62310 
ATOM  C9 0.25248 -1.01625  0.63458 
ATOM  N2   -0.67044 -1.38271 -0.43160 
ATOM  C10  -0.44341 -0.74144 -1.61161 
ATOM  O4   -1.10792 -0.85225 -2.63903 
ATOM  N3 0.81037  1.28023  0.54543 
ATOM  C11   1.18391  0.04834 -0.11799 
ATOM  N4 0.71357 -0.01274 -1.47220 
ATOM  C12  -0.19027  1.13120  1.44170 
ATOM  O3   -0.74175  2.04402  2.04406 
ATOM  C15   0.53245  2.31522 -2.38042 
ATOM  C16   0.01409  2.90221 -3.49686 
ATOM  C17  -0.51978  4.21367 -3.54383 
ATOM  C18  -0.51552  4.94621 -2.34400 
ATOM  C19   0.00701  4.35266 -1.16111 
ATOM  C20   0.54992  3.11028 -1.17847 
ATOM  O5 0.05963  2.22983 -4.73397 
ATOM  O6 0.03059  5.11360 -0.00249 
ATOM  C13   1.26367  2.57004  0.04731 
ATOM  C14   1.17129  0.95421 -2.46655 
ATOM  C21   0.97188 -2.20587  1.19971 
ATOM  C27   2.67247 -0.25345  0.00382 
END                 
 
 
ATMOD BASK4 8.4 CART 
REMARK asymmetric part of the molecule 
ATOM  C1   -2.87102 -0.70712  1.58948 
ATOM  C2   -3.98477 -0.06192  2.09181 
ATOM  C3   -5.26934 -0.16124  1.50339 
ATOM  C4   -5.42052 -0.98503  0.36839 
ATOM  C5   -4.25496 -1.63371 -0.14867 
ATOM  C6   -3.02513 -1.49274  0.41976 
ATOM  O1   -3.90076  0.64574  3.29091 
ATOM  O2   -4.41251 -2.46138 -1.25493 
ATOM  C7   -1.83667 -2.22542 -0.16387 
ATOM  C8   -1.57414 -0.66896  2.36004 
ATOM  N1   -0.41323 -0.20287  1.62310 
ATOM  C9 0.25248 -1.01625  0.63458 
ATOM  N2   -0.67044 -1.38271 -0.43160 
ATOM  C10  -0.44341 -0.74144 -1.61161 
ATOM  O4   -1.10792 -0.85225 -2.63903 
ATOM  N3 0.81037  1.28023  0.54543 
ATOM  C11   1.18391  0.04834 -0.11799 
ATOM  N4 0.71357 -0.01274 -1.47220 
ATOM  C12  -0.19027  1.13120  1.44170 
ATOM  O3   -0.74175  2.04402  2.04406 
END                 
 
... add your own model sets here ! 
--- end of distributed file ------ 
