Volume 2 Chapter 3 3D-Constrain Sub-menu NUMBERS

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OVERLAP

Function

When OVERLAP is highlighted (the default) then crystal fragments are allowed to overlap, ie. have atoms in common.

When OVERLAP is not highlighted then crystal fragments are required to be separate from each other, ie. have no atoms in common.

Remarks

In most situations the OVERLAP and EXHAUSTIVE commands are both highlighted. This setting results in the following "home" prompt in the dialogue area:

If OVERLAP is toggled off then the second line of the "home" prompt would be:

Ex.1 Suppose we conduct a survey of the four torsion angles of the 4-membered carbocyclic ring.

If the search is conducted with EXHAUSTIVE and OVERLAP both highlighted then all occurrences of the 4-ring crystal fragment should be located, including those which have atoms in common

(ie. OVERLAP is permitted). The fragments located are:

BHPNPH  C51   C61   C71   C11
        C52   C62   C72   C12

BHPNPH C2/c Z = 16 Z' = 2

BILSUK  C7    C5    C6    C1
        C7'   C5'   C6'   C1'

BILSUK P21/c Z = 4 two half-molecules per asymmetric unit

BIRGEO  C1    C6    C10   C5
        C1    C6    C7    C2
        C2    C7    C8    C3
        C5    C10   C9    C4
        C3    C4    C9    C8

BIRGEO P21/c Z = 4 Z' = 1

BORVOT  C1    C10   C11   C12
        C15   C24   C25   C26
        C2    C5    C4    C3
        C16   C19   C18   C17
        C9    C6    C7    C8
        C23   C20   C21   C22

BORVOT Pbca Z = 16 Z' = 2

Ex.2 Suppose we conduct a survey of the four torsion angles of the 4-membered carbocyclic ring.

If the search is conducted with EXHAUSTIVE highlighted but OVERLAP not highlighted then all occurrences of the 4-ring crystal fragment should be located, excluding those which have atoms in common (ie. OVERLAP is not permitted). The fragments located are:

BHPNPH  C51   C61   C71   C11
        C52   C62   C72   C12

BHPNPH C2/c Z = 16 Z' = 2

BILSUK  C7    C5    C6    C1
        C7'   C5'   C6'   C1'

BILSUK P21/c Z = 4 two half-molecules per asymmetric unit

BIRGEO  C1    C6    C10   C5
        C2    C7    C8    C3

BIRGEO P21/c Z = 4 Z' = 1

BORVOT  C1    C10   C11   C12
        C15   C24   C25   C26
        C2    C5    C4    C3
        C16   C19   C18   C17
        C9    C6    C7    C8
        C23   C20   C21   C22

BORVOT Pbca Z = 16 Z' = 2

Ex.3 Suppose we conduct a survey of the four torsion angles of the 4-membered carbocyclic ring.

If the search is conducted with EXHAUSTIVE not highlighted and OVERLAP not highlighted then only one occurrence of the 4-ring crystal fragment should be located in each entry. The fragments located are:

BHPNPH  C51   C61   C71   C11

BHPNPH C2/c Z = 16 Z' = 2

BILSUK  C7    C5    C6    C1

BILSUK P21/c Z = 4 two half-molecules per asymmetric unit

BIRGEO  C1    C6    C10   C5    

BIRGEO P21/c Z = 4 Z' = 1

BORVOT  C1    C10   C11   C12

BORVOT Pbca Z = 16 Z' = 2

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Volume 2 Chapter 3 3D-Constrain Sub-menu PERMUTE.