Dihedral angle

This article is about the geometry term. For other uses, 1 Alternative denitions
see Dihedral.
In geometry, a dihedral or torsion angle is the angle Since a plane can be dened in several ways (e.g., by vectors or points in them, or by their normal vectors), there
are several equivalent denitions of a dihedral angle.
Any plane can be dened by two non-collinear vectors
lying in that plane; taking their cross product and normalizing yields the normal unit vector to the plane. Thus,
a dihedral angle can be dened by four, pairwise noncollinear vectors.
We may also dene the dihedral angle of three noncollinear vectors b1 , b2 and b3 (red, green and blue, respectively, in the diagram). The vectors b1 and b2 dene
the rst plane, whereas b2 and b3 dene the second plane.
The dihedral angle corresponds to an exterior spherical
angle, given by
(
)
b2
= atan2 ([b1 b2 ] [b2 b3 ])
, [b1 b2 ] [b2 b3 ] ,
|b2 |
as derived in.[2]
Dihedral angle of three vectors, dened as an exterior spherical
angle. The longer and shorter black segments are arcs of the
great circles passing through b1 and b2 and through b2 and b3
, respectively.

2 Dihedral angles in polyhedra

See also: Table of polyhedron dihedral angles

between two hyperplanes.

Every polyhedron, regular and irregular, convex and conThe dihedral angle of two planes can be seen by looking at cave, has a dihedral angle at every edge.
the planes edge on, i.e., along their line of intersection. A dihedral angle (also called the face angle) is the inThe dihedral angle AB between two planes denoted A ternal angle at which two adjacent faces meet. An anand B is the angle between their two normal unit vectors gle of zero degrees means the face normal vectors are
nA and nB :
antiparallel and the faces overlap each other (Implying
part of a degenerate polyhedron). An angle of 180 degrees means the faces are parallel (like a tiling). An angle
greater than 180 exists on concave portions of a polyhedron.

cos (AB ) = nA nB

Every dihedral angle in an edge-transitive polyhedron has

A dihedral angle can be signed; for example, the dihe- the same value. This includes the 5 Platonic solids, the
dral angle AB can be dened as the angle through which 4 KeplerPoinsot polyhedra, the two quasiregular solids,
plane A must be rotated (about their common line of and two quasiregular dual solids.
intersection) to align it with plane B. Thus, AB =
BA . For precision, one should specify the angle or
its supplement, since both rotations will cause the planes 3 Dihedral angles of four atoms
to coincide.
In higher dimension, a dihedral angle represents the angle The structure of a molecule can be dened with high
between two hyperplanes.[1]
precision by the dihedral angles between three succes1

DIHEDRAL ANGLES OF BIOLOGICAL MOLECULES

other interatomic distances are constrained by the chemical bond lengths and bond angles.
To visualize the dihedral angle of four atoms, its helpful
to look down the second bond vector, which is equivalent
to the Newman projection in chemistry. The rst atom
is at 6 o'clock, the fourth atom is at roughly 2 o'clock
and the second and third atoms are located in the center.
The second bond vector is coming out of the page. The
dihedral angle is the counterclockwise angle made by
the vectors b1 (red) and b3 (blue). When the fourth atom
eclipses the rst atom, the dihedral angle is zero; when the
atoms are exactly opposite, the dihedral angle is 180.

3.1 Improper dihedral angle

Dihedral angle dened by three bond vectors (shown in red, green

and blue) connecting four atoms.

An improper dihedral angle is a similar geometric

analysis of four atoms, but typically involves a central
atom with three others attached to it rather than the standard arrangement of all four of them bonded sequentially
each to the next. One of the vectors is the bond from the
central atom to one of its attachments. The other two vectors are pairs of the attachments, and thus together represent the plane of the attachments. Improper dihedral
angles are useful for analyzing the planarity of the central
atom: as the angle deviates from zero, the central atom
moves out of the plane dened by the three attached to
it.[3]

4 Dihedral angles of biological

molecules
The backbone dihedral angles of proteins are called
(phi, involving the backbone atoms C'-N-C -C'), (psi,
involving the backbone atoms N-C -C'-N) and (omega,
involving the backbone atoms C -C'-N-C ). Thus,
controls the C'-C' distance, controls the N-N distance
and controls the C -C distance.
The planarity of the peptide bond usually restricts to
be 180 (the typical trans case) or 0 (the rare cis case).
The distance between the C atoms in the trans and cis
isomers is approximately 3.8 and 2.9 , respectively. The
cis isomer is mainly observed in Xaa-Pro peptide bonds
(where Xaa is any amino acid).

Dihedral angle dened by three bond vectors (shown in red, green

and blue) connecting four atoms. This perspective is looking at
the second bond vector (green) end-on (coming out of the page).

The sidechain dihedral angles of proteins are denoted as

1 -5 for each successive bond along that chain. The 1
dihedral angle is dened by atoms N-C -C -C , the 2
dihedral angle is dened by atoms C -C -C -C , and so
on.

The sidechain dihedral angles tend to cluster near 180,

60, and 60, which are called the trans, gauche+ , and
gauche conformations. The stability of certain sidechain
dihedral angles is aected by the neighbouring backbone
sive chemical bond vectors. The dihedral angle varies and sidechain dihedrals; for example, the gauche+ cononly the distance between the rst and fourth atoms; the formation is rarely followed by the gauche+ conformation

(
AB = arccos

UA UB
|UA ||UB |

(
= arcsin

|UA UB |
|UA ||UB |

Another approach to computing the dihedral angle is rst

to pick an arbitrary vector V that is not tangent to either
of the two planes. Then applying the GramSchmidt process to the three vectors (A2 A1 , A3 A1 , V) produces an
orthonormal basis of space, the third vector of which will
be normal to plane A. Doing the same with the vectors
(B2 B1 , B3 B1 , V) yields a vector normal to plane B.
The angle between the two normal vectors can then be
computed by any method desired. This approach generalizes to higher dimensions, but does not work with ats
that have a codimension greater than 1.
To compute the dihedral angle between two ats, it is additionally necessary to ensure that each of the two normal
vectors is selected to have a minimal projection onto the
other at. The GramSchmidt process does not guarantee this property, but it can be guaranteed with a simple
eigenvector technique.[4] If
A is a matrix of orthonormal basis vectors for
at A, and
B is a matrix of orthonormal basis vectors for
at B, and
u = the eigenvector with the smallest corre(
)T ( T )
sponding eigenvalue of BT A
B A , and
v = the eigenvector with the smallest corre(
)T ( T )
sponding eigenvalue of AT B
A B ,

The backbone dihedral angles of a protein

then, the angle between u and v is the dihedral angle

between A and B, even if A and B have a codimension
greater than 1.

(and vice versa) because of the increased likelihood of

atomic collisions.

6 See also

Dihedral angles have also been dened by the IUPAC

for other molecules, such as the nucleic acids (DNA and
RNA) and for polysaccharides.

MurakamiYano formula
Stereochemistry
Ramachandran plot
Flory convention

Methods of computation
7 References

The dihedral angle between two planes relies on being

able to eciently generate a normal vector to each of the
planes. One approach is to use the cross product. If A1 ,
A2 , and A3 are three non-collinear points on plane A, and
B1 , B2 , and B3 are three non-collinear points on plane B,
then UA = (A2 A1 ) (A3 A1 ) is orthogonal to plane A
and UB = (B2 B1 ) (B3 B1 ) is orthogonal to plane B.
The (unsigned) dihedral angle can therefore be computed
with either

[1] Olshevsky, George, Dihedral angle at Glossary for Hyperspace.

[2] Blondel, Arnaud; Karplus, Martin (7 Dec 1998). New
formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities. Journal of Computational Chemistry 17 (9): 11321141. doi:10.1002/(SICI)1096987X(19960715)17:9<1132::AID-JCC5>3.0.CO;2-T.

[3] CHARMM parmle.doc denition of IMPH energy parameter

[4] Gashler, M.; Martinez, T. (2011). Tangent Space Guided
Intelligent Neighbor Finding (PDF). Proceedings of the
IEEE International Joint Conference on Neural Networks
(IJCNN'11). pp. 26172624.

External links
The Dihedral Angle in Woodworking at Tips.FM
Analysis of the 5 Regular Polyhedra gives a step-bystep derivation of these exact values.
Weisstein, Eric W., Dihedral angle, MathWorld.

EXTERNAL LINKS

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