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

a NIST 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       Distance Type
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