X2L

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAH	CAO	sing	1.37Å	1.40Å	Aromatic
CAH	CAQ	doub	1.40Å	1.40Å	Aromatic
CAO	CAM	doub	1.39Å	1.40Å	Aromatic
CAM	OAB	sing	1.36Å	1.38Å
CAM	CAP	sing	1.39Å	1.41Å	Aromatic
OAB	CAA	sing	1.43Å	1.48Å
CAP	CAI	doub	1.37Å	1.41Å	Aromatic
CAI	CAQ	sing	1.40Å	1.41Å	Aromatic
CAQ	CAF	sing	1.47Å	1.43Å
CAF	CAS	doub	1.36Å	1.42Å
CAS	CAU	sing	1.48Å	1.40Å
CAS	CAR	sing	1.47Å	1.41Å
CAU	CAK	sing	1.39Å	1.39Å	Aromatic
CAU	CAT	doub	1.40Å	1.41Å	Aromatic
CAK	CAN	doub	1.39Å	1.39Å	Aromatic
CAN	CAG	sing	1.39Å	1.39Å	Aromatic
CAN	NAB	sing	1.40Å	1.33Å
CAG	CAJ	doub	1.38Å	1.39Å	Aromatic
CAJ	CAT	sing	1.39Å	1.41Å	Aromatic
CAT	NAL	sing	1.39Å	1.34Å
NAL	CAR	sing	1.34Å	1.34Å
CAR	OAA	doub	1.22Å	1.21Å
CAH	HAH	sing	1.08Å	1.08Å
CAO	HAO	sing	1.08Å	1.08Å
CAP	HAP	sing	1.08Å	1.08Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å
CAI	HAI	sing	1.08Å	1.08Å
CAF	HAF	sing	1.08Å	1.08Å
CAK	HAK	sing	1.08Å	1.08Å
CAG	HAG	sing	1.08Å	1.08Å
NAB	HAB1	sing	0.97Å	1.00Å
NAB	HAB2	sing	0.97Å	1.00Å
CAJ	HAJ	sing	1.08Å	1.08Å
NAL	HAL	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAO	CAH	CAQ	123.1°	119.8°
CAH	CAO	CAM	119.1°	120.2°
CAO	CAH	HAH	118.4°	120.1°
CAH	CAO	HAO	120.4°	119.9°
CAH	CAQ	CAI	116.9°	119.8°
CAH	CAQ	CAF	117.1°	120.1°
CAQ	CAH	HAH	118.5°	120.1°
CAO	CAM	OAB	117.0°	119.9°
CAO	CAM	CAP	119.5°	120.3°
CAM	CAO	HAO	120.5°	119.9°
OAB	CAM	CAP	123.5°	119.9°
CAM	OAB	CAA	120.9°	117.0°
CAM	CAP	CAI	120.3°	120.1°
CAM	CAP	HAP	119.9°	119.9°
OAB	CAA	HAA1	109.5°	109.4°
OAB	CAA	HAA2	109.5°	109.4°
OAB	CAA	HAA3	109.4°	109.5°
CAP	CAI	CAQ	121.1°	119.9°
CAI	CAP	HAP	119.8°	120.0°
CAP	CAI	HAI	119.5°	120.1°
CAI	CAQ	CAF	126.0°	120.1°
CAQ	CAI	HAI	119.4°	120.1°
CAQ	CAF	CAS	133.1°	120.0°
CAQ	CAF	HAF	113.5°	120.0°
CAF	CAS	CAU	123.6°	127.4°
CAF	CAS	CAR	132.6°	127.5°
CAS	CAF	HAF	113.5°	120.0°
CAU	CAS	CAR	103.8°	105.1°
CAS	CAU	CAK	133.2°	133.2°
CAS	CAU	CAT	108.1°	106.4°
CAS	CAR	NAL	111.3°	108.0°
CAS	CAR	OAA	127.3°	126.0°
CAK	CAU	CAT	118.6°	120.4°
CAU	CAK	CAN	119.6°	119.7°
CAU	CAK	HAK	120.2°	120.1°
CAU	CAT	CAJ	120.4°	119.2°
CAU	CAT	NAL	108.4°	109.2°
CAK	CAN	CAG	122.8°	119.9°
CAK	CAN	NAB	118.1°	120.1°
CAN	CAK	HAK	120.2°	120.1°
CAG	CAN	NAB	119.1°	120.0°
CAN	CAG	CAJ	117.6°	120.6°
CAN	CAG	HAG	121.2°	119.7°
CAN	NAB	HAB1	109.5°	119.9°
CAN	NAB	HAB2	109.5°	120.0°
CAG	CAJ	CAT	120.9°	120.2°
CAJ	CAG	HAG	121.2°	119.7°
CAG	CAJ	HAJ	119.5°	119.9°
CAJ	CAT	NAL	131.2°	131.6°
CAT	CAJ	HAJ	119.5°	119.9°
CAT	NAL	CAR	108.3°	111.4°
CAT	NAL	HAL	125.8°	124.3°
NAL	CAR	OAA	121.4°	126.1°
CAR	NAL	HAL	125.9°	124.3°
HAA1	CAA	HAA2	109.5°	109.4°
HAA1	CAA	HAA3	109.5°	109.5°
HAA2	CAA	HAA3	109.5°	109.5°
HAB1	NAB	HAB2	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAO	CAH	CAQ	HAH	180.0°	179.7°
CAH	CAO	CAM	HAO	180.0°	180.0°
CAH	CAO	CAM	OAB	179.5°	180.0°
CAH	CAO	CAM	CAP	1.3°	0.0°
CAO	CAH	CAQ	CAI	0.1°	0.0°
CAO	CAH	CAQ	CAF	178.3°	180.0°
CAQ	CAH	CAO	CAM	0.8°	0.0°
CAH	CAQ	CAI	CAP	0.5°	0.1°
CAH	CAQ	CAI	CAF	178.1°	179.9°
CAH	CAQ	CAF	CAS	177.4°	140.6°
CAQ	CAH	CAO	HAO	179.2°	180.0°
CAH	CAQ	CAI	HAI	179.5°	179.9°
CAH	CAQ	CAF	HAF	2.6°	39.4°
CAO	CAM	OAB	CAP	179.2°	180.0°
CAO	CAM	OAB	CAA	154.6°	180.0°
CAO	CAM	CAP	CAI	0.9°	0.0°
CAM	CAO	CAH	HAH	179.2°	179.7°
CAO	CAM	CAP	HAP	179.1°	180.0°
OAB	CAM	CAP	CAI	179.9°	180.0°
OAB	CAM	CAO	HAO	0.5°	0.0°
OAB	CAM	CAP	HAP	0.1°	0.0°
CAM	OAB	CAA	HAA1	33.8°	180.0°
CAM	OAB	CAA	HAA2	153.8°	60.1°
CAM	OAB	CAA	HAA3	86.2°	60.0°
CAP	CAM	OAB	CAA	26.2°	0.0°
CAM	CAP	CAI	HAP	180.0°	180.0°
CAM	CAP	CAI	CAQ	0.0°	0.0°
CAP	CAM	CAO	HAO	178.7°	180.0°
CAM	CAP	CAI	HAI	180.0°	179.9°
OAB	CAA	HAA1	HAA2	120.0°	119.9°
OAB	CAA	HAA1	HAA3	120.0°	120.0°
OAB	CAA	HAA2	HAA3	120.0°	120.1°
CAP	CAI	CAQ	HAI	180.0°	179.9°
CAP	CAI	CAQ	CAF	178.6°	180.0°
CAI	CAQ	CAF	CAS	4.6°	39.5°
CAI	CAQ	CAH	HAH	179.9°	179.7°
CAQ	CAI	CAP	HAP	180.0°	180.0°
CAI	CAQ	CAF	HAF	175.4°	140.6°
CAQ	CAF	CAS	HAF	180.0°	179.9°
CAQ	CAF	CAS	CAU	170.5°	172.3°
CAQ	CAF	CAS	CAR	9.5°	8.0°
CAF	CAQ	CAH	HAH	1.7°	0.2°
CAF	CAQ	CAI	HAI	1.5°	0.1°
CAF	CAS	CAU	CAR	180.0°	179.7°
CAF	CAS	CAU	CAK	0.2°	0.1°
CAF	CAS	CAU	CAT	179.0°	180.0°
CAF	CAS	CAR	NAL	177.8°	179.8°
CAF	CAS	CAR	OAA	0.0°	0.0°
CAS	CAU	CAK	CAT	179.2°	179.9°
CAS	CAU	CAK	CAN	179.3°	180.0°
CAS	CAU	CAT	CAJ	179.5°	180.0°
CAS	CAU	CAT	NAL	0.5°	0.0°
CAU	CAS	CAR	NAL	2.2°	0.5°
CAU	CAS	CAR	OAA	180.0°	179.7°
CAU	CAS	CAF	HAF	9.5°	7.7°
CAS	CAU	CAK	HAK	0.7°	0.1°
CAR	CAS	CAU	CAK	179.8°	179.7°
CAR	CAS	CAU	CAT	1.0°	0.3°
CAS	CAR	NAL	CAT	2.6°	0.5°
CAS	CAR	NAL	OAA	178.0°	179.9°
CAR	CAS	CAF	HAF	170.5°	171.9°
CAS	CAR	NAL	HAL	177.4°	179.8°
CAU	CAK	CAN	HAK	180.0°	179.9°
CAU	CAK	CAN	CAG	0.2°	0.0°
CAU	CAK	CAN	NAB	179.9°	180.0°
CAK	CAU	CAT	CAJ	0.1°	0.0°
CAK	CAU	CAT	NAL	178.9°	179.9°
CAT	CAU	CAK	CAN	0.1°	0.0°
CAU	CAT	CAJ	CAG	0.2°	0.0°
CAU	CAT	CAJ	NAL	178.7°	179.9°
CAU	CAT	NAL	CAR	1.8°	0.3°
CAT	CAU	CAK	HAK	179.9°	180.0°
CAU	CAT	CAJ	HAJ	179.8°	180.0°
CAU	CAT	NAL	HAL	178.2°	180.0°
CAK	CAN	CAG	NAB	179.9°	180.0°
CAK	CAN	CAG	CAJ	0.5°	0.0°
CAK	CAN	CAG	HAG	179.5°	180.0°
CAK	CAN	NAB	HAB1	103.1°	0.0°
CAK	CAN	NAB	HAB2	16.9°	180.0°
CAN	CAG	CAJ	HAG	180.0°	179.9°
CAN	CAG	CAJ	CAT	0.5°	0.0°
CAG	CAN	CAK	HAK	179.8°	180.0°
CAG	CAN	NAB	HAB1	76.8°	180.0°
CAG	CAN	NAB	HAB2	163.2°	0.0°
CAN	CAG	CAJ	HAJ	179.5°	180.0°
NAB	CAN	CAG	CAJ	179.6°	180.0°
NAB	CAN	CAK	HAK	0.1°	0.0°
NAB	CAN	CAG	HAG	0.4°	0.0°
CAN	NAB	HAB1	HAB2	120.0°	180.0°
CAG	CAJ	CAT	HAJ	180.0°	180.0°
CAG	CAJ	CAT	NAL	179.0°	179.9°
CAJ	CAT	NAL	CAR	179.3°	179.7°
CAT	CAJ	CAG	HAG	179.5°	179.9°
CAJ	CAT	NAL	HAL	0.7°	0.1°
CAT	NAL	CAR	HAL	180.0°	179.8°
CAT	NAL	CAR	OAA	179.5°	179.7°
NAL	CAT	CAJ	HAJ	1.1°	0.1°
OAA	CAR	NAL	HAL	0.5°	0.1°
HAH	CAH	CAO	HAO	0.8°	0.3°
HAP	CAP	CAI	HAI	0.0°	0.1°
HAA1	CAA	HAA2	HAA3	120.0°	120.0°
HAG	CAG	CAJ	HAJ	0.5°	0.1°

Definition date:	2010-01-13
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2X2L