OBS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C11	doub	1.22Å	1.25Å
C11	O3	sing	1.36Å	1.27Å
C11	C10	sing	1.51Å	1.51Å
O3	H3	sing	0.98Å	0.95Å
C10	C9	sing	1.52Å	1.53Å
C10	H101	sing	1.10Å	1.10Å
C10	H102	sing	1.10Å	1.10Å
C9	C8	sing	1.53Å	1.55Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
C8	C7	sing	1.54Å	1.55Å
C8	C3	sing	1.55Å	1.57Å
C8	H8	sing	1.10Å	1.10Å
C7	S6	sing	1.83Å	1.81Å
C7	H7C1	sing	1.10Å	1.10Å
C7	H7C2	sing	1.10Å	1.10Å
C5	C4	sing	1.51Å	1.51Å
C5	S6	sing	1.81Å	1.78Å
C5	H5C1	sing	1.09Å	1.10Å
C5	H5C2	sing	1.09Å	1.10Å
C3	C2	sing	1.53Å	1.54Å
C3	C4	sing	1.52Å	1.54Å
C3	HB	sing	1.10Å	1.10Å
C2	C1	sing	1.50Å	1.50Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
C1	O1	doub	1.22Å	1.23Å
C1	O2	sing	1.36Å	1.24Å
O2	H1	sing	0.98Å	0.95Å
C4	NZ	doub	1.29Å	1.30Å
NZ	CE	sing	1.45Å	1.46Å
CE	CD	sing	1.53Å	1.54Å
CE	HEC1	sing	1.09Å	1.10Å
CE	HEC2	sing	1.09Å	1.10Å
CD	CG	sing	1.53Å	1.54Å
CD	HDC1	sing	1.10Å	1.10Å
CD	HDC2	sing	1.10Å	1.10Å
CG	CB	sing	1.54Å	1.54Å
CG	HGC1	sing	1.10Å	1.10Å
CG	HGC2	sing	1.10Å	1.10Å
CB	CA	sing	1.54Å	1.52Å
CB	HBC1	sing	1.10Å	1.10Å
CB	HBC2	sing	1.10Å	1.10Å
CA	N	sing	1.46Å	1.45Å
CA	C	sing	1.52Å	1.52Å
CA	HA	sing	1.10Å	1.10Å
N	H	sing	1.00Å	1.00Å
N	H2	sing	1.00Å	1.00Å
C	O	doub	1.22Å	1.23Å
C	OXT	sing	1.36Å	121.86Å
OXT	HXT	sing	0.98Å	0.95Å
S6	O5	doub	1.61Å	1.79Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C11	O3	122.3°	123.3°
O4	C11	C10	116.8°	123.8°
O3	C11	C10	120.9°	112.9°
C11	O3	H3	109.5°	115.5°
C11	C10	C9	110.3°	111.9°
C11	C10	H101	109.0°	110.6°
C11	C10	H102	109.2°	106.9°
C9	C10	H101	109.0°	111.7°
C9	C10	H102	109.2°	109.6°
C10	C9	C8	113.5°	112.4°
C10	C9	H9C1	107.2°	109.1°
C10	C9	H9C2	108.2°	110.7°
H101	C10	H102	110.1°	105.8°
C8	C9	H9C1	107.2°	108.1°
C8	C9	H9C2	108.1°	108.7°
C9	C8	C7	110.4°	109.9°
C9	C8	C3	111.6°	111.9°
C9	C8	H8	110.1°	106.5°
H9C1	C9	H9C2	112.7°	107.6°
C7	C8	C3	116.3°	113.0°
C7	C8	H8	104.6°	107.9°
C8	C7	S6	114.7°	110.0°
C8	C7	H7C1	106.6°	111.2°
C8	C7	H7C2	107.8°	110.6°
C3	C8	H8	103.3°	107.3°
C8	C3	C2	113.1°	115.2°
C8	C3	C4	108.9°	110.0°
C8	C3	HB	109.2°	107.9°
S6	C7	H7C1	106.6°	110.1°
S6	C7	H7C2	107.8°	106.6°
C7	S6	C5	104.8°	94.7°
C7	S6	O5	109.2°	93.6°
H7C1	C7	H7C2	113.7°	108.1°
C4	C5	S6	103.9°	109.0°
C4	C5	H5C1	112.6°	110.7°
C4	C5	H5C2	111.4°	109.2°
C5	C4	C3	119.4°	118.8°
C5	C4	NZ	116.1°	119.6°
S6	C5	H5C1	112.5°	108.2°
S6	C5	H5C2	111.3°	110.7°
C5	S6	O5	100.8°	93.8°
H5C1	C5	H5C2	105.3°	109.1°
C2	C3	C4	114.3°	109.2°
C2	C3	HB	103.1°	106.9°
C3	C2	C1	105.5°	111.6°
C3	C2	H2C1	111.7°	108.8°
C3	C2	H2C2	110.8°	108.9°
C4	C3	HB	107.8°	107.4°
C3	C4	NZ	123.9°	121.7°
C1	C2	H2C1	111.7°	108.9°
C1	C2	H2C2	110.8°	108.9°
C2	C1	O1	120.4°	126.6°
C2	C1	O2	117.4°	109.7°
H2C1	C2	H2C2	106.5°	109.6°
O1	C1	O2	122.1°	123.8°
C1	O2	H1	109.5°	111.9°
C4	NZ	CE	129.7°	114.3°
NZ	CE	CD	109.9°	109.9°
NZ	CE	HEC1	109.2°	109.7°
NZ	CE	HEC2	109.3°	108.7°
CD	CE	HEC1	109.3°	111.0°
CD	CE	HEC2	109.3°	109.7°
CE	CD	CG	105.9°	112.5°
CE	CD	HDC1	111.4°	108.6°
CE	CD	HDC2	110.6°	109.7°
HEC1	CE	HEC2	109.8°	107.9°
CG	CD	HDC1	111.5°	109.1°
CG	CD	HDC2	110.7°	109.6°
CD	CG	CB	110.0°	111.0°
CD	CG	HGC1	109.2°	109.6°
CD	CG	HGC2	109.3°	109.1°
HDC1	CD	HDC2	106.8°	107.2°
CB	CG	HGC1	109.2°	109.9°
CB	CG	HGC2	109.3°	109.9°
CG	CB	CA	111.4°	114.5°
CG	CB	HBC1	108.4°	108.8°
CG	CB	HBC2	108.8°	108.9°
HGC1	CG	HGC2	109.9°	107.3°
CA	CB	HBC1	108.4°	109.1°
CA	CB	HBC2	108.8°	108.9°
CB	CA	N	109.4°	111.5°
CB	CA	C	111.1°	112.2°
CB	CA	HA	107.0°	109.3°
HBC1	CB	HBC2	111.0°	106.2°
N	CA	C	104.8°	108.3°
N	CA	HA	113.1°	107.8°
CA	N	H	109.5°	118.0°
CA	N	H2	109.5°	118.0°
C	CA	HA	111.5°	107.5°
CA	C	O	123.3°	126.3°
CA	C	OXT	156.2°	110.5°
H	N	H2	109.5°	122.6°
O	C	OXT	64.5°	123.3°
C	OXT	HXT	156.1°	111.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C11	O3	C10	177.9°	178.7°
O4	C11	O3	H3	0.0°	0.0°
O4	C11	C10	C9	164.2°	5.3°
O4	C11	C10	H101	76.1°	120.0°
O4	C11	C10	H102	44.2°	125.3°
O3	C11	C10	C9	17.8°	176.0°
O3	C11	C10	H101	101.9°	58.7°
O3	C11	C10	H102	137.8°	56.0°
C10	C11	O3	H3	177.9°	178.8°
C11	C10	C9	H101	119.7°	124.7°
C11	C10	C9	H102	120.0°	118.4°
C11	C10	H101	H102	119.8°	115.4°
C11	C10	C9	C8	175.7°	180.0°
C11	C10	C9	H9C1	66.1°	60.0°
C11	C10	C9	H9C2	55.7°	58.2°
C9	C10	H101	H102	119.8°	119.2°
C10	C9	C8	H9C1	118.2°	120.5°
C10	C9	C8	H9C2	120.0°	123.0°
C10	C9	H9C1	H9C2	118.9°	120.2°
C10	C9	C8	C7	67.2°	179.4°
C10	C9	C8	C3	161.8°	53.0°
C10	C9	C8	H8	47.7°	64.0°
H101	C10	C9	C8	56.1°	55.3°
H101	C10	C9	H9C1	174.3°	175.3°
H101	C10	C9	H9C2	63.9°	66.5°
H102	C10	C9	C8	64.3°	61.6°
H102	C10	C9	H9C1	53.9°	58.3°
H102	C10	C9	H9C2	175.7°	176.5°
C8	C9	H9C1	H9C2	118.8°	117.2°
C9	C8	C7	C3	128.4°	125.8°
C9	C8	C7	H8	118.4°	115.7°
C9	C8	C3	H8	118.2°	116.5°
C9	C8	C7	S6	172.9°	168.1°
C9	C8	C7	H7C1	69.4°	69.6°
C9	C8	C7	H7C2	52.9°	50.6°
C9	C8	C3	C2	47.0°	54.4°
C9	C8	C3	C4	175.3°	178.3°
C9	C8	C3	HB	67.2°	64.9°
H9C1	C9	C8	C7	51.0°	60.1°
H9C1	C9	C8	C3	80.0°	173.5°
H9C1	C9	C8	H8	166.0°	56.5°
H9C2	C9	C8	C7	172.8°	56.4°
H9C2	C9	C8	C3	41.8°	70.0°
H9C2	C9	C8	H8	72.3°	173.0°
C7	C8	C3	H8	113.9°	118.8°
C8	C7	S6	H7C1	117.7°	122.9°
C8	C7	S6	H7C2	120.0°	120.0°
C8	C7	H7C1	H7C2	118.5°	121.7°
C8	C7	S6	C5	46.1°	64.1°
C7	C8	C3	C2	80.9°	70.3°
C7	C8	C3	C4	47.4°	53.6°
C7	C8	C3	HB	164.9°	170.5°
C8	C7	S6	O5	153.4°	158.2°
C3	C8	C7	S6	44.5°	66.1°
C3	C8	C7	H7C1	162.2°	56.2°
C3	C8	C7	H7C2	75.5°	176.4°
C8	C3	C4	C5	65.2°	53.8°
C8	C3	C2	C4	125.4°	124.3°
C8	C3	C2	HB	117.9°	119.8°
C8	C3	C4	HB	118.4°	117.2°
C8	C3	C2	C1	174.5°	176.0°
C8	C3	C2	H2C1	52.9°	55.7°
C8	C3	C2	H2C2	65.5°	63.7°
C8	C3	C4	NZ	105.9°	127.1°
H8	C8	C7	S6	68.7°	52.4°
H8	C8	C7	H7C1	49.0°	174.6°
H8	C8	C7	H7C2	171.4°	65.2°
H8	C8	C3	C2	165.3°	170.9°
H8	C8	C3	C4	66.5°	65.2°
H8	C8	C3	HB	51.0°	51.7°
S6	C7	H7C1	H7C2	118.6°	116.1°
C7	S6	C5	C4	52.9°	60.2°
C7	S6	C5	O5	113.4°	93.9°
C7	S6	C5	H5C1	69.1°	179.4°
C7	S6	C5	H5C2	172.9°	59.9°
H7C1	C7	S6	C5	163.7°	58.8°
H7C1	C7	S6	O5	88.9°	35.3°
H7C2	C7	S6	C5	73.9°	175.9°
H7C2	C7	S6	O5	33.4°	81.8°
C4	C5	S6	H5C1	122.1°	120.4°
C4	C5	S6	H5C2	120.0°	120.1°
C4	C5	H5C1	H5C2	121.5°	120.1°
C5	C4	C3	C2	62.3°	73.4°
C5	C4	C3	NZ	171.2°	179.0°
C5	C4	C3	HB	176.4°	171.0°
C5	C4	NZ	CE	178.3°	179.8°
C4	C5	S6	O5	166.3°	154.1°
S6	C5	H5C1	H5C2	121.5°	120.5°
S6	C5	C4	C3	69.6°	62.8°
S6	C5	C4	NZ	102.3°	118.1°
H5C1	C5	C4	C3	52.5°	178.3°
H5C1	C5	C4	NZ	135.7°	0.8°
H5C1	C5	S6	O5	44.2°	85.4°
H5C2	C5	C4	C3	170.4°	58.2°
H5C2	C5	C4	NZ	17.7°	120.9°
H5C2	C5	S6	O5	73.7°	34.0°
C2	C3	C4	HB	114.0°	115.6°
C3	C2	C1	H2C1	121.5°	120.2°
C3	C2	C1	H2C2	120.0°	120.3°
C3	C2	H2C1	H2C2	121.1°	119.0°
C3	C2	C1	O1	158.5°	120.2°
C3	C2	C1	O2	23.1°	59.8°
C2	C3	C4	NZ	126.5°	105.6°
C4	C3	C2	C1	49.1°	59.7°
C4	C3	C2	H2C1	72.4°	180.0°
C4	C3	C2	H2C2	169.1°	60.6°
C3	C4	NZ	CE	10.3°	0.8°
HB	C3	C2	C1	67.7°	56.2°
HB	C3	C2	H2C1	170.8°	64.1°
HB	C3	C2	H2C2	52.3°	176.5°
HB	C3	C4	NZ	12.5°	9.9°
C1	C2	H2C1	H2C2	121.1°	119.1°
C2	C1	O1	O2	178.3°	180.0°
C2	C1	O2	H1	178.4°	180.0°
H2C1	C2	C1	O1	80.0°	0.0°
H2C1	C2	C1	O2	98.4°	180.0°
H2C2	C2	C1	O1	38.5°	119.5°
H2C2	C2	C1	O2	143.1°	60.5°
O1	C1	O2	H1	0.0°	0.0°
C4	NZ	CE	CD	169.0°	177.8°
C4	NZ	CE	HEC1	71.2°	60.0°
C4	NZ	CE	HEC2	49.0°	57.8°
NZ	CE	CD	HEC1	119.8°	121.4°
NZ	CE	CD	HEC2	120.0°	119.5°
NZ	CE	HEC1	HEC2	119.9°	118.3°
NZ	CE	CD	CG	176.3°	61.4°
NZ	CE	CD	HDC1	55.0°	177.7°
NZ	CE	CD	HDC2	63.7°	60.8°
CD	CE	HEC1	HEC2	119.9°	120.2°
CE	CD	CG	HDC1	121.4°	120.5°
CE	CD	CG	HDC2	120.0°	122.3°
CE	CD	HDC1	HDC2	120.9°	118.5°
CE	CD	CG	CB	174.3°	179.4°
CE	CD	CG	HGC1	65.9°	57.9°
CE	CD	CG	HGC2	54.3°	59.3°
HEC1	CE	CD	CG	63.8°	60.0°
HEC1	CE	CD	HDC1	174.8°	60.9°
HEC1	CE	CD	HDC2	56.1°	177.7°
HEC2	CE	CD	CG	56.3°	179.1°
HEC2	CE	CD	HDC1	65.0°	58.2°
HEC2	CE	CD	HDC2	176.3°	58.6°
CG	CD	HDC1	HDC2	121.0°	118.6°
CD	CG	CB	HGC1	119.8°	121.3°
CD	CG	CB	HGC2	120.0°	120.8°
CD	CG	HGC1	HGC2	119.9°	118.4°
CD	CG	CB	CA	175.3°	177.6°
CD	CG	CB	HBC1	56.1°	60.0°
CD	CG	CB	HBC2	64.7°	55.4°
HDC1	CD	CG	CB	53.0°	60.0°
HDC1	CD	CG	HGC1	172.8°	178.5°
HDC1	CD	CG	HGC2	67.0°	61.3°
HDC2	CD	CG	CB	65.7°	57.1°
HDC2	CD	CG	HGC1	54.1°	64.4°
HDC2	CD	CG	HGC2	174.3°	178.4°
CB	CG	HGC1	HGC2	119.9°	119.4°
CG	CB	CA	HBC1	119.2°	122.2°
CG	CB	CA	HBC2	120.0°	122.2°
CG	CB	HBC1	HBC2	119.5°	117.1°
CG	CB	CA	N	176.6°	60.5°
CG	CB	CA	C	61.4°	177.8°
CG	CB	CA	HA	60.5°	58.6°
HGC1	CG	CB	CA	64.9°	56.3°
HGC1	CG	CB	HBC1	175.9°	178.7°
HGC1	CG	CB	HBC2	55.1°	65.9°
HGC2	CG	CB	CA	55.3°	61.5°
HGC2	CG	CB	HBC1	63.9°	60.9°
HGC2	CG	CB	HBC2	175.3°	176.3°
CA	CB	HBC1	HBC2	119.5°	117.3°
CB	CA	N	C	119.2°	123.9°
CB	CA	N	HA	119.2°	120.0°
CB	CA	C	HA	119.2°	120.3°
CB	CA	N	H	99.7°	138.8°
CB	CA	N	H2	20.3°	27.8°
CB	CA	C	O	55.2°	119.8°
CB	CA	C	OXT	47.0°	61.0°
HBC1	CB	CA	N	64.3°	61.7°
HBC1	CB	CA	C	179.5°	60.0°
HBC1	CB	CA	HA	58.6°	179.2°
HBC2	CB	CA	N	56.5°	177.2°
HBC2	CB	CA	C	58.7°	55.6°
HBC2	CB	CA	HA	179.4°	63.6°
N	CA	C	HA	122.7°	116.2°
CA	N	H	H2	120.1°	166.0°
N	CA	C	O	62.9°	3.8°
N	CA	C	OXT	165.1°	175.5°
C	CA	N	H	141.1°	97.2°
C	CA	N	H2	98.8°	96.1°
CA	C	O	OXT	154.0°	179.1°
CA	C	OXT	HXT	180.0°	179.2°
HA	CA	N	H	19.5°	18.8°
HA	CA	N	H2	139.5°	147.9°
HA	CA	C	O	174.4°	120.0°
HA	CA	C	OXT	72.2°	59.3°
O	C	OXT	HXT	64.9°	0.1°

Definition date:	2005-09-11
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	2C16