4DS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OAA	HOA	sing	0.97Å	0.95Å
OAA	SAB	sing	1.52Å	1.53Å
CAE	SAB	sing	1.76Å	1.81Å
SAB	OAD	doub	1.42Å	1.48Å
SAB	OAC	doub	1.42Å	1.46Å
CAJ	CAE	doub	1.41Å	1.40Å	Aromatic
CAE	CAF	sing	1.35Å	1.39Å	Aromatic
CAG	CAF	doub	1.47Å	1.39Å	Aromatic
CAF	HAF	sing	1.08Å	1.08Å
CAH	CAG	sing	1.47Å	1.40Å	Aromatic
CAG	NAZ	sing	1.32Å	1.32Å
HAH	CAH	sing	1.08Å	1.08Å
CAI	CAH	doub	1.35Å	1.41Å	Aromatic
HAI	CAI	sing	1.08Å	1.08Å
CAI	CAJ	sing	1.41Å	1.41Å	Aromatic
CAK	CAJ	sing	1.40Å	1.40Å
CAL	CAK	doub	1.39Å	1.40Å
CAK	HAK	sing	1.08Å	1.08Å
HAL	CAL	sing	1.08Å	1.08Å
CAM	CAL	sing	1.40Å	1.41Å
CAN	CAM	doub	1.41Å	1.40Å	Aromatic
CAM	CAR	sing	1.41Å	1.39Å	Aromatic
SAV	CAN	sing	1.76Å	1.72Å
CAO	CAN	sing	1.35Å	1.41Å	Aromatic
HAO	CAO	sing	1.08Å	1.08Å
CAO	CAP	doub	1.47Å	1.41Å	Aromatic
NAS	CAP	sing	1.32Å	1.32Å
CAP	CAQ	sing	1.47Å	1.40Å	Aromatic
CAQ	CAR	doub	1.35Å	1.40Å	Aromatic
CAQ	HAQ	sing	1.08Å	1.08Å
CAR	HAR	sing	1.08Å	1.08Å
CAT	NAS	doub	1.25Å	1.24Å
SAU	CAT	doub	1.55Å	1.69Å
OAX	SAV	doub	1.42Å	1.45Å
OAW	SAV	sing	1.52Å	1.50Å
SAV	OAY	doub	1.42Å	1.48Å
HOW	OAW	sing	0.97Å	0.95Å
CBA	NAZ	doub	1.25Å	1.18Å
SBB	CBA	doub	1.55Å	1.60Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
HOA	OAA	SAB	109.5°	114.0°
OAA	SAB	CAE	109.9°	107.2°
OAA	SAB	OAD	105.4°	106.4°
OAA	SAB	OAC	114.7°	106.4°
CAE	SAB	OAD	109.2°	106.4°
CAE	SAB	OAC	106.9°	106.4°
SAB	CAE	CAJ	121.5°	119.6°
SAB	CAE	CAF	118.7°	119.7°
OAD	SAB	OAC	110.7°	123.2°
CAJ	CAE	CAF	119.8°	120.7°
CAE	CAJ	CAI	119.0°	121.3°
CAE	CAJ	CAK	117.1°	119.4°
CAE	CAF	CAG	121.0°	119.3°
CAE	CAF	HAF	119.5°	120.3°
CAG	CAF	HAF	119.5°	120.4°
CAF	CAG	CAH	120.4°	118.8°
CAF	CAG	NAZ	114.6°	120.6°
CAH	CAG	NAZ	124.9°	120.6°
CAG	CAH	HAH	120.7°	120.4°
CAG	CAH	CAI	118.6°	119.3°
CAG	NAZ	CBA	129.1°	120.0°
HAH	CAH	CAI	120.7°	120.4°
CAH	CAI	HAI	119.4°	119.7°
CAH	CAI	CAJ	121.2°	120.7°
HAI	CAI	CAJ	119.4°	119.7°
CAI	CAJ	CAK	123.9°	119.3°
CAJ	CAK	CAL	126.9°	120.0°
CAJ	CAK	HAK	116.6°	120.0°
CAL	CAK	HAK	116.6°	120.0°
CAK	CAL	HAL	119.5°	120.0°
CAK	CAL	CAM	121.0°	120.0°
HAL	CAL	CAM	119.5°	120.1°
CAL	CAM	CAN	122.4°	119.3°
CAL	CAM	CAR	120.1°	119.4°
CAN	CAM	CAR	117.4°	121.3°
CAM	CAN	SAV	118.5°	119.7°
CAM	CAN	CAO	122.9°	120.7°
CAM	CAR	CAQ	120.9°	120.7°
CAM	CAR	HAR	119.6°	119.7°
SAV	CAN	CAO	118.6°	119.7°
CAN	SAV	OAX	106.5°	106.4°
CAN	SAV	OAW	111.7°	107.2°
CAN	SAV	OAY	106.1°	106.4°
CAN	CAO	HAO	120.6°	120.4°
CAN	CAO	CAP	118.8°	119.3°
HAO	CAO	CAP	120.6°	120.3°
CAO	CAP	NAS	127.6°	120.6°
CAO	CAP	CAQ	118.4°	118.8°
NAS	CAP	CAQ	113.9°	120.6°
CAP	NAS	CAT	138.8°	120.0°
CAP	CAQ	CAR	121.5°	119.3°
CAP	CAQ	HAQ	119.2°	120.3°
CAR	CAQ	HAQ	119.2°	120.4°
CAQ	CAR	HAR	119.6°	119.7°
NAS	CAT	SAU	173.5°	180.0°
OAX	SAV	OAW	109.2°	106.4°
OAX	SAV	OAY	112.9°	123.2°
OAW	SAV	OAY	110.4°	106.4°
SAV	OAW	HOW	109.5°	114.0°
NAZ	CBA	SBB	174.4°	180.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
HOA	OAA	SAB	CAE	117.6°	180.0°
HOA	OAA	SAB	OAD	0.0°	66.5°
HOA	OAA	SAB	OAC	122.0°	66.5°
OAA	SAB	CAE	OAD	115.2°	113.5°
OAA	SAB	CAE	OAC	125.0°	113.5°
OAA	SAB	OAD	OAC	124.6°	122.9°
OAA	SAB	CAE	CAJ	56.4°	84.7°
OAA	SAB	CAE	CAF	124.5°	95.0°
CAE	SAB	OAD	OAC	117.4°	123.0°
SAB	CAE	CAJ	CAF	179.1°	179.7°
SAB	CAE	CAF	CAG	179.5°	180.0°
SAB	CAE	CAF	HAF	0.5°	0.1°
SAB	CAE	CAJ	CAI	179.7°	179.8°
SAB	CAE	CAJ	CAK	0.5°	0.3°
OAD	SAB	CAE	CAJ	58.8°	161.8°
OAD	SAB	CAE	CAF	120.3°	18.5°
OAC	SAB	CAE	CAJ	178.6°	28.8°
OAC	SAB	CAE	CAF	0.5°	151.5°
CAJ	CAE	CAF	CAG	1.4°	0.2°
CAJ	CAE	CAF	HAF	178.6°	179.8°
CAE	CAJ	CAI	CAH	0.5°	0.5°
CAE	CAJ	CAI	HAI	179.5°	179.7°
CAE	CAJ	CAI	CAK	179.1°	179.5°
CAE	CAJ	CAK	CAL	166.8°	161.9°
CAE	CAJ	CAK	HAK	13.2°	18.1°
CAE	CAF	CAG	HAF	180.0°	180.0°
CAE	CAF	CAG	CAH	1.2°	0.0°
CAE	CAF	CAG	NAZ	179.7°	179.9°
CAF	CAE	CAJ	CAI	0.6°	0.5°
CAF	CAE	CAJ	CAK	178.6°	180.0°
CAF	CAG	CAH	NAZ	178.3°	179.9°
CAF	CAG	CAH	HAH	179.9°	180.0°
CAF	CAG	CAH	CAI	0.1°	0.1°
CAF	CAG	NAZ	CBA	175.4°	180.0°
HAF	CAF	CAG	CAH	178.8°	179.9°
HAF	CAF	CAG	NAZ	0.3°	0.0°
CAG	CAH	HAH	CAI	180.0°	179.9°
CAG	CAH	CAI	HAI	179.3°	180.0°
CAG	CAH	CAI	CAJ	0.7°	0.2°
CAH	CAG	NAZ	CBA	6.1°	0.1°
NAZ	CAG	CAH	HAH	1.5°	0.1°
NAZ	CAG	CAH	CAI	178.5°	180.0°
CAG	NAZ	CBA	SBB	177.1°	129.1°
HAH	CAH	CAI	HAI	0.7°	0.1°
HAH	CAH	CAI	CAJ	179.3°	179.7°
CAH	CAI	HAI	CAJ	180.0°	179.8°
CAH	CAI	CAJ	CAK	179.5°	180.0°
HAI	CAI	CAJ	CAK	0.4°	0.2°
CAI	CAJ	CAK	CAL	14.1°	17.6°
CAI	CAJ	CAK	HAK	165.9°	162.4°
CAJ	CAK	CAL	HAK	180.0°	180.0°
CAJ	CAK	CAL	HAL	4.0°	0.0°
CAJ	CAK	CAL	CAM	176.1°	180.0°
CAK	CAL	HAL	CAM	180.0°	179.9°
CAK	CAL	CAM	CAN	167.6°	169.4°
CAK	CAL	CAM	CAR	12.4°	10.4°
HAK	CAK	CAL	HAL	176.0°	180.0°
HAK	CAK	CAL	CAM	3.9°	0.0°
HAL	CAL	CAM	CAN	12.4°	10.5°
HAL	CAL	CAM	CAR	167.6°	169.7°
CAL	CAM	CAN	CAR	179.9°	179.8°
CAL	CAM	CAN	SAV	1.5°	0.0°
CAL	CAM	CAN	CAO	179.1°	180.0°
CAL	CAM	CAR	CAQ	179.5°	179.7°
CAL	CAM	CAR	HAR	0.5°	0.1°
CAM	CAN	SAV	CAO	177.7°	180.0°
CAM	CAN	CAO	HAO	178.0°	179.9°
CAM	CAN	CAO	CAP	1.9°	0.0°
CAN	CAM	CAR	CAQ	0.5°	0.5°
CAN	CAM	CAR	HAR	179.5°	179.7°
CAM	CAN	SAV	OAX	176.7°	48.2°
CAM	CAN	SAV	OAW	64.2°	161.8°
CAM	CAN	SAV	OAY	56.2°	84.7°
CAR	CAM	CAN	SAV	178.5°	179.8°
CAR	CAM	CAN	CAO	1.0°	0.3°
CAM	CAR	CAQ	CAP	1.1°	0.5°
CAM	CAR	CAQ	HAR	180.0°	179.8°
CAM	CAR	CAQ	HAQ	179.0°	179.8°
SAV	CAN	CAO	HAO	0.5°	0.1°
SAV	CAN	CAO	CAP	179.5°	180.0°
CAN	SAV	OAX	OAW	120.8°	114.1°
CAN	SAV	OAX	OAY	116.0°	123.0°
CAN	SAV	OAW	OAY	117.8°	113.5°
CAN	SAV	OAW	HOW	117.5°	180.0°
CAN	CAO	HAO	CAP	180.0°	179.9°
CAN	CAO	CAP	NAS	179.2°	180.0°
CAN	CAO	CAP	CAQ	2.4°	0.0°
CAO	CAN	SAV	OAX	1.0°	131.8°
CAO	CAN	SAV	OAW	118.2°	18.2°
CAO	CAN	SAV	OAY	121.5°	95.3°
HAO	CAO	CAP	NAS	0.8°	0.0°
HAO	CAO	CAP	CAQ	177.6°	179.9°
CAO	CAP	NAS	CAQ	177.0°	180.0°
CAO	CAP	CAQ	CAR	2.0°	0.3°
CAO	CAP	CAQ	HAQ	178.1°	180.0°
CAO	CAP	NAS	CAT	15.7°	180.0°
NAS	CAP	CAQ	CAR	179.3°	179.8°
NAS	CAP	CAQ	HAQ	0.8°	0.0°
CAP	NAS	CAT	SAU	171.5°	67.4°
CAP	CAQ	CAR	HAQ	180.0°	179.7°
CAP	CAQ	CAR	HAR	178.9°	179.7°
CAQ	CAP	NAS	CAT	167.3°	0.1°
HAQ	CAQ	CAR	HAR	1.0°	0.0°
OAX	SAV	OAW	OAY	124.7°	132.9°
OAX	SAV	OAW	HOW	0.0°	66.5°
OAY	SAV	OAW	HOW	124.7°	66.5°

Release date:	2014-03-05
Definition date:	2014-01-16
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	4CLZ