Volume 2 Chapter 3 3D-Constrain Sub-menu ENANTIOMER INVERT

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When a torsion angle is being tested for a selected range of values, specified by the SELECT command, if the test fails the fragment is not inverted for further testing.

The NOINVERT command is the default in the ENANTIOMER group.

The corresponding command in the instruction document is: ENANT NOIN


Consider the following fragment in which the torsion angle TA1 has been defined as:

TA1 5 4 1 X1

Six entries in the database which contain this fragment are listed below with the values of TA1 and the space groups of the structures:

REFCODE        TA1 (FRAG 1)     TA1 (FRAG 2)         SPACE GROUP
ACMEPT10      -176.205          176.188                 P21/c
ACOHKT         -75.168           21.613                 P-1
AIMCTY        -146.695                                  P212121
ALCHRB10       -20.191                                  P21
ARITOL         150.295                                  P32
BARTUS10       -10.475                                  P21
If TA1 has been selected to lie in the range 140 to 160 degrees then a search with NOINVERT active

(ie. command ENANT NOIN in the instruction document) will hit only ARITOL.

Related Commands


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Volume 2 Chapter 3 3D-Constrain Sub-menu ENANTIOMER NORMAL.