XPR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	CD	sing	1.48Å	1.48Å
N	CA	sing	1.48Å	1.48Å
CD	CG	sing	1.54Å	1.56Å
CD	C14	sing	1.51Å	1.55Å
CD	HD2	sing	1.09Å	1.10Å
CG	CB	sing	1.55Å	1.55Å
CG	C11	sing	1.53Å	1.51Å
CG	HG2	sing	1.09Å	1.10Å
CB	CA	sing	1.54Å	1.52Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CA	C	sing	1.51Å	1.55Å
CA	HA	sing	1.09Å	1.10Å
C14	C13	sing	1.53Å	1.54Å
C14	H25	sing	1.09Å	1.10Å
C14	H26	sing	1.09Å	1.10Å
C13	C12	sing	1.53Å	1.54Å
C13	O2	sing	1.43Å	1.45Å
C13	H27	sing	1.09Å	1.10Å
C12	C11	sing	1.53Å	1.52Å
C12	H28	sing	1.09Å	1.10Å
C12	H29	sing	1.09Å	1.10Å
C11	H30	sing	1.09Å	1.10Å
C11	H31	sing	1.09Å	1.10Å
O2	S	sing	1.52Å	1.59Å
S	OS1	doub	1.42Å	1.40Å
S	OS2	sing	1.52Å	1.55Å
S	OS3	doub	1.42Å	1.44Å
OS2	H32	sing	0.97Å	0.95Å
C	O	doub	1.21Å	1.25Å
N	H	sing	1.01Å	1.00Å
C	OXT	sing	1.34Å	28.54Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CD	N	CA	110.6°	105.0°
N	CD	CG	104.1°	104.1°
N	CD	C14	110.5°	112.8°
N	CD	HD2	112.9°	109.0°
CD	N	H	109.1°	111.0°
N	CA	CB	106.3°	107.1°
N	CA	C	109.4°	109.9°
N	CA	HA	113.0°	109.9°
CA	N	H	109.1°	111.0°
CG	CD	C14	111.2°	113.3°
CG	CD	HD2	112.3°	109.1°
CD	CG	CB	102.7°	101.7°
CD	CG	C11	117.3°	110.7°
CD	CG	HG2	110.3°	112.2°
C14	CD	HD2	106.0°	108.4°
CD	C14	C13	112.7°	111.4°
CD	C14	H25	108.4°	109.1°
CD	C14	H26	108.4°	109.1°
CB	CG	C11	113.1°	106.7°
CB	CG	HG2	114.7°	112.4°
CG	CB	CA	106.4°	104.9°
CG	CB	HB2	110.5°	110.4°
CG	CB	HB3	110.5°	110.3°
C11	CG	HG2	99.2°	112.6°
CG	C11	C12	113.0°	110.9°
CG	C11	H30	108.3°	109.2°
CG	C11	H31	108.3°	109.2°
CA	CB	HB2	110.5°	110.4°
CA	CB	HB3	110.5°	110.3°
CB	CA	C	113.3°	109.9°
CB	CA	HA	109.0°	109.9°
HB2	CB	HB3	108.4°	110.4°
C	CA	HA	105.9°	110.1°
CA	C	O	124.6°	120.0°
CA	C	OXT	148.2°	120.0°
C13	C14	H25	108.4°	109.1°
C13	C14	H26	108.4°	109.0°
C14	C13	C12	107.9°	108.3°
C14	C13	O2	111.8°	109.7°
C14	C13	H27	110.3°	109.7°
H25	C14	H26	110.5°	109.1°
C12	C13	O2	113.0°	109.7°
C12	C13	H27	108.9°	109.7°
C13	C12	C11	108.4°	108.6°
C13	C12	H28	109.8°	109.7°
C13	C12	H29	109.8°	109.6°
O2	C13	H27	104.9°	109.7°
C13	O2	S	128.2°	114.0°
C11	C12	H28	109.8°	109.6°
C11	C12	H29	109.8°	109.6°
C12	C11	H30	108.3°	109.2°
C12	C11	H31	108.3°	109.2°
H28	C12	H29	109.1°	109.7°
H30	C11	H31	110.6°	109.1°
O2	S	OS1	104.1°	106.4°
O2	S	OS2	111.1°	107.2°
O2	S	OS3	109.1°	106.4°
OS1	S	OS2	100.6°	106.4°
OS1	S	OS3	121.3°	123.2°
OS2	S	OS3	110.2°	106.4°
S	OS2	H32	109.5°	114.0°
O	C	OXT	64.4°	120.0°
C	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CD	N	CA	H	120.0°	120.0°
N	CD	CG	C14	119.0°	122.9°
N	CD	CG	HD2	122.4°	116.2°
N	CD	C14	HD2	122.7°	120.9°
N	CD	CG	CB	31.2°	39.8°
N	CD	CG	C11	155.9°	73.3°
N	CD	CG	HG2	91.6°	160.1°
CD	N	CA	CB	7.1°	24.7°
CD	N	CA	C	115.6°	144.1°
CD	N	CA	HA	126.7°	94.6°
N	CD	C14	C13	161.3°	65.1°
N	CD	C14	H25	78.7°	174.4°
N	CD	C14	H26	41.3°	55.3°
CA	N	CD	CG	24.4°	40.6°
CA	N	CD	C14	95.1°	163.8°
CA	N	CD	HD2	146.4°	75.7°
N	CA	CB	CG	13.5°	0.5°
N	CA	CB	C	120.2°	119.4°
N	CA	CB	HA	122.1°	119.3°
N	CA	CB	HB2	133.4°	118.4°
N	CA	CB	HB3	106.6°	119.3°
N	CA	C	HA	122.1°	121.2°
N	CA	C	O	33.5°	18.5°
N	CA	C	OXT	63.2°	161.4°
CG	CD	C14	HD2	122.3°	121.2°
CD	CG	CB	C11	127.4°	116.0°
CD	CG	CB	HG2	119.7°	120.2°
CD	CG	C11	HG2	118.6°	126.4°
CD	CG	CB	CA	27.5°	24.0°
CD	CG	CB	HB2	147.4°	94.9°
CD	CG	CB	HB3	92.5°	142.8°
CG	CD	C14	C13	46.2°	52.8°
CG	CD	C14	H25	166.2°	67.6°
CG	CD	C14	H26	73.8°	173.3°
CD	CG	C11	C12	43.4°	54.2°
CD	CG	C11	H30	163.3°	66.2°
CD	CG	C11	H31	76.6°	174.6°
CG	CD	N	H	144.4°	79.4°
C14	CD	CG	CB	87.9°	162.7°
C14	CD	CG	C11	36.9°	49.6°
C14	CD	CG	HG2	149.4°	77.0°
CD	C14	C13	H25	120.0°	120.5°
CD	C14	C13	H26	120.0°	120.5°
CD	C14	H25	H26	118.7°	119.1°
CD	C14	C13	C12	62.2°	59.1°
CD	C14	C13	O2	62.7°	178.8°
CD	C14	C13	H27	178.9°	60.6°
C14	CD	N	H	24.9°	43.8°
HD2	CD	CG	CB	153.6°	76.5°
HD2	CD	CG	C11	81.7°	170.5°
HD2	CD	CG	HG2	30.8°	43.8°
HD2	CD	C14	C13	76.1°	174.0°
HD2	CD	C14	H25	43.9°	53.6°
HD2	CD	C14	H26	163.9°	65.5°
HD2	CD	N	H	93.6°	164.3°
CB	CG	C11	HG2	122.0°	123.7°
CG	CB	CA	HB2	120.0°	118.9°
CG	CB	CA	HB3	120.0°	118.8°
CG	CB	HB2	HB3	121.3°	122.3°
CG	CB	CA	C	133.6°	118.9°
CG	CB	CA	HA	108.7°	119.8°
CB	CG	C11	C12	76.0°	164.1°
CB	CG	C11	H30	44.0°	43.7°
CB	CG	C11	H31	164.0°	75.5°
C11	CG	CB	CA	154.9°	92.0°
C11	CG	CB	HB2	85.1°	149.1°
C11	CG	CB	HB3	34.9°	26.8°
CG	C11	C12	C13	57.1°	62.1°
CG	C11	C12	H30	120.0°	120.4°
CG	C11	C12	H31	120.0°	120.3°
CG	C11	C12	H28	177.1°	57.7°
CG	C11	C12	H29	62.9°	178.1°
CG	C11	H30	H31	118.6°	119.3°
HG2	CG	CB	CA	92.2°	144.2°
HG2	CG	CB	HB2	27.7°	25.3°
HG2	CG	CB	HB3	147.8°	97.0°
HG2	CG	C11	C12	162.0°	72.2°
HG2	CG	C11	H30	78.0°	167.4°
HG2	CG	C11	H31	42.0°	48.2°
CA	CB	HB2	HB3	121.2°	122.3°
CB	CA	C	HA	119.5°	121.1°
CB	CA	C	O	84.9°	99.1°
CB	CA	N	H	127.1°	95.3°
CB	CA	C	OXT	178.4°	80.9°
HB2	CB	CA	C	106.4°	122.2°
HB2	CB	CA	HA	11.3°	0.9°
HB3	CB	CA	C	13.6°	0.1°
HB3	CB	CA	HA	131.3°	121.4°
CA	C	O	OXT	144.6°	180.0°
C	CA	N	H	4.4°	24.1°
CA	C	OXT	HXT	90.0°	180.0°
HA	CA	C	O	155.6°	139.8°
HA	CA	N	H	113.3°	145.4°
HA	CA	C	OXT	58.9°	40.2°
C13	C14	H25	H26	118.7°	119.0°
C14	C13	C12	O2	124.1°	119.7°
C14	C13	C12	H27	119.8°	119.7°
C14	C13	O2	H27	119.5°	120.6°
C14	C13	C12	C11	66.1°	63.5°
C14	C13	C12	H28	173.9°	56.3°
C14	C13	C12	H29	53.9°	176.8°
C14	C13	O2	S	166.3°	145.0°
H25	C14	C13	C12	177.8°	61.4°
H25	C14	C13	O2	57.4°	58.3°
H25	C14	C13	H27	58.9°	178.9°
H26	C14	C13	C12	57.8°	179.6°
H26	C14	C13	O2	177.3°	60.7°
H26	C14	C13	H27	61.1°	59.9°
C12	C13	O2	H27	118.5°	120.6°
C13	C12	C11	H28	120.0°	119.8°
C13	C12	C11	H29	120.0°	119.7°
C13	C12	H28	H29	120.4°	120.5°
C13	C12	C11	H30	177.1°	58.2°
C13	C12	C11	H31	62.9°	177.5°
C12	C13	O2	S	71.8°	96.2°
O2	C13	C12	C11	58.0°	176.8°
O2	C13	C12	H28	62.0°	63.4°
O2	C13	C12	H29	178.0°	57.1°
C13	O2	S	OS1	83.6°	38.6°
C13	O2	S	OS2	23.8°	75.0°
C13	O2	S	OS3	145.6°	171.5°
H27	C13	C12	C11	174.1°	56.2°
H27	C13	C12	H28	54.1°	176.0°
H27	C13	C12	H29	65.9°	63.5°
H27	C13	O2	S	46.8°	24.4°
C11	C12	H28	H29	120.4°	120.4°
C12	C11	H30	H31	118.5°	119.4°
H28	C12	C11	H30	62.9°	178.0°
H28	C12	C11	H31	57.1°	62.7°
H29	C12	C11	H30	57.1°	61.5°
H29	C12	C11	H31	177.1°	57.8°
O2	S	OS1	OS2	115.2°	114.1°
O2	S	OS1	OS3	123.2°	123.0°
O2	S	OS2	OS3	121.1°	113.5°
O2	S	OS2	H32	109.7°	179.9°
OS1	S	OS2	OS3	129.2°	132.9°
OS1	S	OS2	H32	0.0°	66.4°
OS3	S	OS2	H32	129.2°	66.5°
O	C	OXT	HXT	90.0°	0.0°

Definition date:	2010-11-05
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	1AQ7