Table 18.3.2.2

Engh, R. A.; Huber, R.

doi:10.1107/97809553602060000695

International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

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International Tables for Crystallography (2006). Vol. F. ch. 18.3, pp. 388-390 | 1 | 2 |

Table 18.3.2.2

R. A. Engh^a ^* and R. Huber^b

^a Pharmaceutical Research, Roche Diagnostics GmbH, Max Planck Institut für Biochemie, 82152 Martinsried, Germany, and ^bMax-Planck-Institut für Biochemie, 82152 Martinsried, Germany
Correspondence e-mail: engh@biochem.mpg.de

Table 18.3.2.2 | top | pdf |
Bond angles of standard amino-acid side chains

For details see Table 18.3.2.1.

Alanine, 163/268, CO—NH—CH(CH₃)—CO—NH

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.4	1.5	110.1	1.4
CB—CA—C	110.5	1.5	110.1	1.5

Arginine, 71/98, CH—(CH₂)₃—NH—C(NH₂)₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	114.1	2.0	113.4	2.2
CB—CG—CD	111.3	2.3	111.6	2.6
CG—CD—NE	112.0	2.2	111.8	2.1
CD—NE—CZ	124.2	1.5	123.6	1.4
NE—CZ—NH(1,2)	120.0	1.9	120.3	0.5
NH1—CZ—NH2	119.7	1.8	119.4	1.1

Asparagine, 145/247, —C—CH₂—CO—NH₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	112.6	1.0	113.4 $[^{**}]$	2.2 $[^{**}]$
CB—CG—ND2	116.4	1.5	116.7	2.4
CB—CG—OD1	120.8	2.0	121.6	2.0
ND2—CG—OD1	122.6	1.0	121.9	2.3

Aspartate, 265/404, C—CO₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	112.6	1.0	113.4 $[^{*}]$	2.2 $[^{**}]$
CB—CG—OD(1,2)	118.4	2.3	118.3	0.9
OD1—CG—OD2	122.9	2.4	123.3	1.9

Cysteine, 10/17, N—CH(CO)—CH₂—SH

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.8	1.5
CB—CA—C	110.1	1.9	111.5	1.2
CA—CB—SG	114.4	2.3	114.2	1.1

Disulfides, 53/68, C—CH₂—S—S—CH₂—C

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—SG	114.4	2.3	114.0	1.8
CB—SG—SG	103.8	1.8	104.3	2.3

Glutamate, 74/88, C—CH₂—CH₂—CO₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	114.1	2.0	113.4 $[^{**}]$	2.2 $[^{**}]$
CB—CG—CD	112.6	1.7	114.2	2.7
CG—CD—OE(1,2)	118.4	2.3	118.3	2.0
OE1—CD—OE2	122.9	2.4	123.3	1.2

Glutamine, 145/247, —C—CH₂—CO—NH₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	114.1	2.0	113.4 $[^{**}]$	2.2 $[^{**}]$
CB—CG—CD	112.6	1.7	111.6 $[^{**}]$	2.6 $[^{**}]$
CG—CD—OE1	120.8	2.0	121.6	2.0
CG—CD—NE2	116.4	1.5	116.7	2.4
OE1—CD—NE2	122.6	1.0	121.9	2.3

Glycine: see Table 18.3.2.3

Histidine (HISE), 35/37, C—CH₂—imidazole; NE protonated

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	113.8	1.0	113.6	1.7
CB—CG—ND1	121.6	1.5	121.4	1.3
CB—CG—CD2	129.1	1.3	129.7	1.6
CG—ND1—CE1	105.6	1.0	105.7	1.3
ND1—CE1—NE2	111.7	1.3	111.5	1.3
CE1—NE2—CD2	106.9	1.3	107.1	1.1
NE2—CD2—CG	106.5	1.0	106.7	1.2
CD2—CG—ND1	109.2	0.7	108.8	1.4

Histidine (HISD), 10/12, C—CH₂— imidazole; ND protonated

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	113.8	1.0	113.6	1.7
CB—CG—ND1	122.7	1.5	123.2	2.5
CB—CG—CD2	129.1	1.3	130.8	3.1
CG—ND1—CE1	109.0	1.7	108.2	1.4
ND1—CE1—NE2	111.7	1.3	109.9	2.2
CE1—NE2—CD2	107.0	3.0	106.6	2.5
NE2—CD2—CG	109.5	2.3	109.2	1.9
CD2—CG—ND1	105.2	1.0	106.0	1.4

Histidine (HISH), 50/54, C—CH₂—imidazole; NE, ND protonated

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	113.8	1.0	113.6	1.6
CB—CG—ND1	122.7	1.5	122.5	1.3
CB—CG—CD2	131.2	1.3	131.4	1.2
CG—ND1—CE1	109.3	1.7	109.0	1.0
ND1—CE1—NE2	108.4	1.0	108.5	1.1
CE1—NE2—CD2	109.0	1.0	109.0	0.7
NE2—CD2—CG	107.2	1.0	107.3	0.7
CD2—CG—ND1	106.1	1.0	106.1	0.8

Isoleucine, 54/80, NH—CH(CO)—CH(CH₃)—CH₂—CH₃

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	111.5	1.7	110.8	2.3
CB—CA—C	109.1	2.2	111.6	2.0
CA—CB—CG1	110.4	1.7	111.0	1.9
CB—CG1—CD1	113.8	2.1	113.9	2.8
CA—CB—CG2	110.5	1.7	110.9	2.0
CG1—CB—CG2	110.7	3.0	111.4	2.2

Leucine, 178/288, NH—CH(CO)—CH₂—CH(CH₃)₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.4	2.0
CB—CA—C	110.1	1.9	110.2	1.9
CA—CB—CG	116.3	3.5	115.3	2.3
CB—CG—CD(1,2)	110.7	3.0	111.0	1.7
CD1—CG—CD2	110.8	2.2	110.5	3.0

Lysine, 232/380, —(CH₂)₃—NH₃

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	114.1	2.0	113.4 $[^{*}]$	2.2 $[^{**}]$
CB—CG—CD	111.3	2.3	111.6 $[^{**}]$	2.6 $[^{**}]$
CG—CD—CE	111.3	2.3	111.9	3.0
CD—CE—NZ	111.9	3.2	111.7	2.3

Methionine, 37/49, C—(CH₂)₂—S—CH₃

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	114.1	2.0	113.3	1.7
CB—CG—SD	112.7	3.0	112.4	3.0
CG—SD—CE	100.9	2.2	100.2	1.6

Phenylalanine, 1076/1616, C—CH₂—phenyl

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	113.8	1.0	113.9	2.4
CB—CG—CD(1,2)	120.7	1.7	120.8	0.7
CD(1,2)—CG—CD(2,1)	118.6	1.5	118.3	1.3
CG—CD(1,2)—CE(1,2)	120.7	1.7	120.8	1.1
CD(1,2)—CE(1,2)—CZ	120.0	1.8	120.1	1.2
CE(1,2)—CZ—CE(2,1)	120.0	1.8	120.0	1.8

Proline, 262/255, trans, C—CO—pyrrolidine—CO—N

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	103.0	1.1	103.3	1.2
CB—CA—C	110.1	1.9	111.7	2.1
CA—CB—CG	104.5	1.9	104.8	1.9
CB—CG—CD	106.1	3.2	106.5	3.9
CG—CD—N	103.2	1.5	103.2	1.5
CA—N—CD	112.0	1.4	111.7	1.4
C—N—CA	122.6	5.0	119.3	1.5
C—N—CD	125.0	4.1	128.4	2.1

Proline, 262/158, cis, C—CO—pyrrolidine—CO—N

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	103.0	1.1	102.6	1.1
CB—CA—C	110.1	1.9	112.0	2.5
CA—CB—CG	104.5	1.9	104.0	1.9
CB—CG—CD	106.1	3.2	105.4	2.3
CG—CD—N	103.2	1.5	103.8	1.2
CA—N—CD	112.0	1.4	111.5	1.4
C—N—CA	122.6	5.0	127.0	2.4
C—N—CD	125.0	4.1	120.6	2.2

Serine, 33/39, NH—CH(CO)—CH₂—OH

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.5	1.5
CB—CA—C	110.1	1.9	110.1	1.9
CA—CB—OG	111.1	2.0	111.2	2.7

Threonine, 20/25, NH—CH(CO)—CH(OH)—CH₃

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	111.5	1.7	110.3	1.9
CB—CA—C	109.1	2.2	111.6	2.7
CA—CB—OG1	109.6	1.5	109.0	2.1
CA—CB—CG2	110.5	1.7	112.4	1.4
OG1—CB—CG2	109.3	2.0	110.0	2.3

Tryptophan, 123/135, CH₂—indole

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	113.6	1.9	113.7^†	1.9^†
CB—CG—CD1	126.9	1.5	127.0	1.3
CB—CG—CD2	126.8	1.4	126.6	1.3
CD1—CG—CD2	106.3	1.6	106.3	0.8
CG—CD1—NE1	110.2	1.3	110.1	1.0
CD1—NE1—CE2	108.9	1.8	109.0	0.9
NE1—CE2—CD2	107.4	1.3	107.3	1.0
CE2—CD2—CG	107.2	1.2	107.3	0.8
CG—CD2—CE3	133.9	1.0	133.9	0.9
NE1—CE2—CZ2	130.1	1.5	130.4	1.1
CE3—CD2—CE2	118.8	1.0	118.7	1.2
CD2—CE2—CZ2	122.4	1.0	122.3	1.2
CE2—CZ2—CH2	117.5	1.3	117.4	1.0
CZ2—CH2—CZ3	121.5	1.3	121.6	1.2
CH2—CZ3—CE3	121.1	1.3	121.2	1.1
CZ3—CE3—CD2	118.6	1.3	118.8	1.3

Tyrosine 124/161, para—C—CH₂—phenyl—OH

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	110.5	1.7	110.6 $[^{*}]$	1.8 $[^{*}]$
CB—CA—C	110.1	1.9	110.4 $[^{*}]$	2.0 $[^{*}]$
CA—CB—CG	113.9	1.8	113.4	1.9
CB—CG—CD(1,2)	120.8	1.5	121.0	0.6
CD(1,2)—CG—CD(2,1)	118.1	1.5	117.9	1.1
CG—CD(1,2)—CE(1,2)	121.2	1.5	121.3	0.8
CD(1,2)—CE(1,2)—CZ	119.6	1.8	119.8	0.9
CE(1,2)—CZ—CE(2,1)	120.3	2.0	119.8	1.6
CE(1,2)—CZ—OH	119.9	3.0	120.1	2.7^‡

Valine, 198/313, N—CH(CO)—CH—(CH₃)₂

Angle	EH (°)	σ EH (°)	EH99 (°)	σ EH99 (°)
N—CA—CB	111.5	1.7	111.5	2.2
CB—CA—C	109.1	2.2	111.4	1.9
CA—CB—CG(1,2)	110.5	1.7	110.9	1.5
CG1—CB—CG2	110.8	2.2	110.9	1.6

^†Alternate fragment definition including CA.
^‡Bimodal distribution (see text).