5OU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	CAM	sing	1.74Å	1.84Å
CAN	CAM	doub	1.38Å	1.39Å	Aromatic
CAN	CAO	sing	1.38Å	1.43Å	Aromatic
CAM	CAL	sing	1.38Å	1.37Å	Aromatic
CAO	CAJ	doub	1.38Å	1.40Å	Aromatic
CAL	CAK	doub	1.38Å	1.39Å	Aromatic
O2	C2	doub	1.22Å	1.22Å
CAJ	CAK	sing	1.38Å	1.39Å	Aromatic
CAJ	CAI	sing	1.51Å	1.43Å
CAI	N3	sing	1.46Å	1.47Å
C2	N3	sing	1.35Å	1.32Å
C2	N1	sing	1.34Å	1.38Å
N3	C4	sing	1.39Å	1.35Å
N1	C6	sing	1.35Å	1.42Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	N9	sing	1.34Å	1.36Å	Aromatic
C6	O6	doub	1.22Å	1.27Å
C6	C5	sing	1.41Å	1.34Å
C5	N7	sing	1.38Å	1.35Å	Aromatic
N9	C8	doub	1.31Å	1.33Å	Aromatic
N7	C8	sing	1.35Å	1.35Å	Aromatic
N7	CAT	sing	1.46Å	1.47Å
CAU	CAT	sing	1.53Å	1.52Å
C8	H1	sing	1.08Å	1.08Å
N1	H2	sing	0.97Å	1.00Å
CAU	H3	sing	1.09Å	1.10Å
CAU	H4	sing	1.09Å	1.10Å
CAU	H5	sing	1.09Å	1.10Å
CAT	H6	sing	1.09Å	1.10Å
CAT	H7	sing	1.09Å	1.10Å
CAI	H8	sing	1.09Å	1.10Å
CAI	H9	sing	1.09Å	1.10Å
CAK	H10	sing	1.08Å	1.08Å
CAL	H11	sing	1.08Å	1.08Å
CAN	H12	sing	1.08Å	1.08Å
CAO	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	CAM	CAN	121.4°	120.0°
CL	CAM	CAL	120.8°	120.0°
CAM	CAN	CAO	119.7°	120.0°
CAN	CAM	CAL	117.8°	120.0°
CAM	CAN	H12	120.2°	120.0°
CAN	CAO	CAJ	121.0°	120.0°
CAO	CAN	H12	120.1°	120.0°
CAN	CAO	H13	119.5°	120.0°
CAM	CAL	CAK	123.8°	120.0°
CAM	CAL	H11	118.1°	120.0°
CAO	CAJ	CAK	118.3°	120.0°
CAO	CAJ	CAI	120.2°	120.0°
CAJ	CAO	H13	119.5°	120.0°
CAL	CAK	CAJ	119.3°	120.0°
CAL	CAK	H10	120.3°	120.0°
CAK	CAL	H11	118.1°	120.0°
O2	C2	N3	125.9°	119.1°
O2	C2	N1	115.0°	119.2°
CAK	CAJ	CAI	121.3°	119.9°
CAJ	CAK	H10	120.3°	120.0°
CAJ	CAI	N3	109.7°	109.5°
CAJ	CAI	H8	109.4°	109.5°
CAJ	CAI	H9	109.4°	109.4°
CAI	N3	C2	120.4°	120.0°
CAI	N3	C4	118.3°	120.0°
N3	CAI	H8	109.4°	109.5°
N3	CAI	H9	109.5°	109.5°
N3	C2	N1	119.1°	121.7°
C2	N3	C4	121.0°	120.1°
C2	N1	C6	121.3°	121.0°
C2	N1	H2	119.4°	119.5°
N3	C4	C5	121.3°	118.9°
N3	C4	N9	129.3°	133.8°
N1	C6	O6	114.4°	120.4°
N1	C6	C5	117.2°	119.2°
C6	N1	H2	119.3°	119.5°
C5	C4	N9	109.4°	107.3°
C4	C5	C6	120.1°	119.2°
C4	C5	N7	105.6°	106.2°
C4	N9	C8	106.1°	109.7°
O6	C6	C5	128.5°	120.4°
C6	C5	N7	134.3°	134.6°
C5	N7	C8	108.2°	107.0°
C5	N7	CAT	125.3°	126.5°
N9	C8	N7	110.7°	109.7°
N9	C8	H1	124.7°	125.1°
C8	N7	CAT	126.4°	126.5°
N7	C8	H1	124.7°	125.2°
N7	CAT	CAU	109.0°	109.5°
N7	CAT	H6	109.6°	109.5°
N7	CAT	H7	109.6°	109.5°
CAT	CAU	H3	109.5°	109.5°
CAT	CAU	H4	109.5°	109.5°
CAT	CAU	H5	109.5°	109.5°
CAU	CAT	H6	109.6°	109.4°
CAU	CAT	H7	109.6°	109.5°
H3	CAU	H4	109.5°	109.5°
H3	CAU	H5	109.5°	109.5°
H4	CAU	H5	109.4°	109.5°
H6	CAT	H7	109.5°	109.4°
H8	CAI	H9	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	CAM	CAN	CAL	178.8°	179.9°
CL	CAM	CAN	CAO	178.9°	179.7°
CL	CAM	CAL	CAK	179.0°	180.0°
CL	CAM	CAL	H11	1.0°	0.1°
CL	CAM	CAN	H12	1.1°	0.0°
CAM	CAN	CAO	H12	180.0°	179.7°
CAM	CAN	CAO	CAJ	1.4°	0.5°
CAN	CAM	CAL	CAK	0.2°	0.1°
CAN	CAM	CAL	H11	179.8°	180.0°
CAM	CAN	CAO	H13	178.7°	180.0°
CAO	CAN	CAM	CAL	0.1°	0.2°
CAN	CAO	CAJ	H13	180.0°	179.5°
CAN	CAO	CAJ	CAK	2.7°	0.5°
CAN	CAO	CAJ	CAI	178.6°	179.7°
CAM	CAL	CAK	H11	180.0°	179.9°
CAM	CAL	CAK	CAJ	1.6°	0.1°
CAM	CAL	CAK	H10	178.4°	179.9°
CAL	CAM	CAN	H12	179.9°	180.0°
CAO	CAJ	CAK	CAL	2.8°	0.2°
CAO	CAJ	CAK	CAI	175.8°	179.8°
CAO	CAJ	CAI	N3	85.4°	90.3°
CAO	CAJ	CAI	H8	154.5°	149.7°
CAO	CAJ	CAI	H9	34.6°	29.7°
CAO	CAJ	CAK	H10	177.2°	179.8°
CAJ	CAO	CAN	H12	178.6°	179.8°
CAL	CAK	CAJ	H10	180.0°	180.0°
CAL	CAK	CAJ	CAI	178.6°	180.0°
O2	C2	N3	CAI	5.2°	0.5°
O2	C2	N3	N1	177.7°	179.5°
O2	C2	N3	C4	179.7°	180.0°
O2	C2	N1	C6	179.1°	179.7°
O2	C2	N1	H2	0.9°	0.3°
CAK	CAJ	CAI	N3	90.3°	90.0°
CAK	CAJ	CAI	H8	29.7°	30.0°
CAK	CAJ	CAI	H9	149.6°	150.1°
CAJ	CAK	CAL	H11	178.4°	179.9°
CAK	CAJ	CAO	H13	177.3°	180.0°
CAJ	CAI	N3	H8	120.0°	120.0°
CAJ	CAI	N3	H9	120.0°	120.0°
CAJ	CAI	N3	C2	89.1°	90.5°
CAJ	CAI	N3	C4	85.5°	90.0°
CAJ	CAI	H8	H9	119.9°	120.0°
CAI	CAJ	CAK	H10	1.4°	0.0°
CAI	CAJ	CAO	H13	1.4°	0.2°
CAI	N3	C2	C4	174.5°	179.5°
CAI	N3	C2	N1	177.1°	180.0°
CAI	N3	C4	C5	176.0°	180.0°
CAI	N3	C4	N9	3.3°	0.4°
N3	CAI	H8	H9	119.9°	120.0°
N3	C2	N1	C6	1.2°	0.2°
C2	N3	C4	C5	1.4°	0.5°
C2	N3	C4	N9	177.9°	179.9°
N3	C2	N1	H2	178.8°	179.7°
C2	N3	CAI	H8	150.9°	29.5°
C2	N3	CAI	H9	30.9°	149.5°
N1	C2	N3	C4	2.6°	0.5°
C2	N1	C6	H2	180.0°	180.0°
C2	N1	C6	O6	179.9°	180.0°
C2	N1	C6	C5	1.5°	0.0°
N3	C4	C5	N9	179.4°	179.7°
N3	C4	C5	C6	1.5°	0.2°
N3	C4	C5	N7	179.9°	179.8°
N3	C4	N9	C8	179.4°	179.7°
C4	N3	CAI	H8	34.5°	150.0°
C4	N3	CAI	H9	154.5°	30.0°
N1	C6	C5	C4	2.8°	0.0°
N1	C6	O6	C5	178.4°	180.0°
N1	C6	C5	N7	179.3°	180.0°
C4	C5	C6	O6	178.9°	180.0°
C4	C5	C6	N7	177.9°	180.0°
C5	C4	N9	C8	0.0°	0.0°
C4	C5	N7	C8	1.1°	0.0°
C4	C5	N7	CAT	180.0°	180.0°
N9	C4	C5	C6	179.1°	180.0°
N9	C4	C5	N7	0.7°	0.0°
C4	N9	C8	N7	0.7°	0.0°
C4	N9	C8	H1	179.3°	180.0°
O6	C6	C5	N7	1.0°	0.0°
O6	C6	N1	H2	0.1°	0.0°
C6	C5	N7	C8	179.2°	180.0°
C6	C5	N7	CAT	1.9°	0.0°
C5	C6	N1	H2	178.5°	180.0°
C5	N7	C8	N9	1.1°	0.0°
C5	N7	C8	CAT	178.9°	180.0°
C5	N7	CAT	CAU	82.3°	84.9°
C5	N7	C8	H1	178.9°	180.0°
C5	N7	CAT	H6	157.8°	35.0°
C5	N7	CAT	H7	37.7°	155.0°
N9	C8	N7	H1	180.0°	180.0°
N9	C8	N7	CAT	180.0°	180.0°
C8	N7	CAT	CAU	96.5°	95.1°
C8	N7	CAT	H6	23.5°	145.0°
C8	N7	CAT	H7	143.6°	25.0°
N7	CAT	CAU	H6	119.9°	120.0°
N7	CAT	CAU	H7	119.9°	120.1°
CAT	N7	C8	H1	0.0°	0.0°
N7	CAT	CAU	H3	180.0°	60.0°
N7	CAT	CAU	H4	60.0°	180.0°
N7	CAT	CAU	H5	60.0°	60.0°
N7	CAT	H6	H7	120.2°	120.0°
CAT	CAU	H3	H4	120.1°	120.0°
CAT	CAU	H3	H5	120.0°	120.0°
CAT	CAU	H4	H5	120.0°	120.0°
CAU	CAT	H6	H7	120.2°	120.0°
H3	CAU	H4	H5	120.0°	120.0°
H3	CAU	CAT	H6	60.1°	180.0°
H3	CAU	CAT	H7	60.1°	60.0°
H4	CAU	CAT	H6	179.9°	60.0°
H4	CAU	CAT	H7	59.9°	59.9°
H5	CAU	CAT	H6	59.9°	60.0°
H5	CAU	CAT	H7	179.9°	180.0°
H10	CAK	CAL	H11	1.6°	0.0°
H12	CAN	CAO	H13	1.3°	0.3°

Release date:	2016-01-20
Definition date:	2015-10-30
Last modified:	2016-01-15
Release status:	REL
Processing site:	EBI
Derived from:	5EIS