PLAT430 Type_2 Test for short non-bonding inter D...A contacts

This test alerts for possibly missed Hydrogen bonds as indicated by short (i.e. shorter than sum of the van der Waals radii - 0.2 Angstrom) Donor - Acceptor distances.

Note: Short C=O .. O=C are observed sometimes when part of three-centre O-H, N-H or C-H O..O bridging.

(http://journals.iucr.org/services/cif/checking/PLAT430.html)

例：PLAT430_ALERT_2_B Short Inter D…A Contact O2…N1…2.66 Ang.

警告原因：按照給出距離，O2和N1之間距離較近，可能存在氫鍵。

解決策略：給O2和N1重新加氫，使之間形成氫鍵，否則需要給出合理解釋。

Author Response: O2 is the oxygen atom of lattice water molecules. N1 is the nitrogen atom from one terminal CN. There are strong hydrogen bonds between them, and the distance between them is reasonable for donor and acceptor atoms with strong hydrogen bonding.

PLAT431 Type_2 Test for short non-bonding inter HL...A contacts

This test reports on short intermolecular Halogen .. Donor/Acceptor atom-type distances.

此檢查報(bào)告短分子間鹵素…供體/受體原子類型距離。

(http://journals.iucr.org/services/cif/checking/PLAT431.html)

警告原因：按照給出距離，鹵素與供體/受體之間存在氫鍵。

解決策略：仔細(xì)檢查是否原子指認(rèn)錯(cuò)誤，給鹵素外另一個(gè)原子加氫使之形成氫鍵。否則需要給出合理解釋。

PLAT432 Type_2 Test for short non-bonding inter X...Y contacts

This test raised an ALERT for short intermolecular contacts. In general, intermolecular contact distances should be not much smaller than the sum of the associated van der Waals Radii. More often than not, such short contacts can be a warning sign for errors. All short contacts should therefore be examined in some detail. Interesting exceptions are carbonyl-carbonyl interactions that often feature short O...C contacts (see Allen et al. (1998) B54, 320-329, short NO2 O...O interactions and BF4(-) to (aromatic) carbon contacts.

(http://journals.iucr.org/services/cif/checking/PLAT432.html)

例：PLAT432_ALERT_2_G Short Inter X...Y Contact O68 .. C2 2.97 Ang

警告原因：按照給出距離，O68和C2之間距離較近，可能存在氫鍵。

解決策略：O68和C2重新加氫，使之間形成氫鍵，否則需要給出合理解釋。

PLAT433 Type_4 Test for short non-bonding minor..minor inter X...Y contacts

This test raised an ALERT for short intermolecular contacts between minor disorder components. In general, intermolecular contact distances should be not much smaller than the sum of the associated van der Waals Radii. More often than not, such short contacts can be a warning sign for errors. All short contacts should therefore examined in some detail. Interesting exceptions are carbonyl-carbonyl interactions that often feature short O...C contacts (see Allen et al. (1998) B54, 320-329).

(http://journals.iucr.org/services/cif/checking/PLAT433.html)

警告原因：按照給出距離，X和Y之間距離較近，可能存在氫鍵。

解決策略：X和Y重新加氫，使之間形成氫鍵，否則需要給出合理解釋。

PLAT434 Type_2 Test for short non-bonding inter HL...HL contacts

This test reports on short intermolecular Halogen .. Halogen type distances.

此檢查報(bào)告短分子間鹵素…鹵素類型距離。

(http://journals.iucr.org/services/cif/checking/PLAT434.html)

警告原因：分子間鹵素距離較近。

解決策略：仔細(xì)檢查是否原子類型指認(rèn)錯(cuò)誤，否則需要給出合理解釋。