International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

International Tables for Crystallography (2006). Vol. C, ch. 8.3, p. 700

Table 8.3.2.2 

E. Prince,a L. W. Fingerb and J. H. Konnertc

aNIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA,bGeophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015-1305, USA, and cLaboratory for the Structure of Matter, Code 6030, Naval Research Laboratory, Washington, DC 20375-5000, USA

Table 8.3.2.2| top | pdf |
Ideal values for distances (Å), torsion angles (°), etc. for a glycine–alanine dipeptide with a trans peptide bond; distance type 1 is a bond, type 2 a next-nearest-neighbour distance involving a bond angle

Interatomic distances.

Number   DistanceType
1 N(1) to C(1)α 1.470 1
2 Cα(1) to C(1) 1.530 1
3 C(1) to O(1) 1.240 1
4 N(1) to C(1) 2.452 2
5 C(1)α to O(1) 2.414 2
6 N(2) to C(2)α 1.469 1
7 C(2)α to C(2) 1.530 1
8 C(2) to O(2) 1.252 1
9 N(2) to C(2) 2.461 2
10 C(2)α to O(2) 2.358 2
11 C(2)β to C(2)α 1.524 1
12 C(2)β to C(2) 2.515 2
13 C(2)β to N(2) 2.450 2
14 C(2) to O(2)t 1.240 1
15 O(2) to O(2)t 2.225 2
16 C(2)α to O(2)t 2.377 2
17 N(2) to C(1) 1.320 1
18 N(2) to O(1) 2.271 2
19 N(2) to C(1)α 2.394 2
20 C(2)α to C(1) 2.453 2

Planar groups.

1 CTRM C(2)α C(2) O(2) O(2)  
2 LINK C(1)α C(1) O(1) N(2) C(2)α

Chiral centres.

  Central atom   Chiral volume (Å3)
1 Ala C(2)α N(2) C(2) C(2)β 2.492

Possible nonbonded contacts.

Number   Distance
1 N(1) to O(1) 3.050
2 N(2) to O(2) 3.050
3 O(2) to C(2)β 3.350
4 N(2) to O(2)t 3.050
5 O(2)t to C(2)β 3.350

Torsion angles.

N(1) C(1)α C(1) N(2) 0.0
C(1)α C(1) N(2) C(2)α 180.0
C(1) N(2) C(2)α C(2) 0.0
N(2) C(2)α C(2) O(2)t 0.0