RO5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	C10	doub	1.38Å	1.39Å	Aromatic
C6	C11	doub	1.38Å	1.38Å	Aromatic
C10	C8	sing	1.38Å	1.40Å	Aromatic
C1	O1	doub	1.22Å	1.22Å
C1	N1	sing	1.35Å	1.33Å
C1	N5	sing	1.35Å	1.31Å
N1	C4	sing	1.39Å	1.32Å
C4	S16	sing	1.71Å	1.74Å	Aromatic
C4	N17	doub	1.30Å	1.34Å	Aromatic
O3	S2	doub	1.42Å	1.42Å
C15	C14	doub	1.33Å	1.36Å	Aromatic
C15	N17	sing	1.32Å	1.30Å	Aromatic
C14	BR2	sing	1.89Å	1.91Å
C14	S16	sing	1.76Å	1.73Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C12	C8	doub	1.38Å	1.39Å	Aromatic
O2	S2	doub	1.42Å	1.43Å
N5	S2	sing	1.66Å	1.64Å
S2	C11	sing	1.76Å	1.76Å
C8	C20	sing	1.51Å	1.52Å
C20	C21	sing	1.53Å	1.50Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N1	H1	sing	0.97Å	1.00Å
N5	HA	sing	0.97Å	1.00Å
C15	H15	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C21	H213	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C10	119.7°	120.0°
C5	C6	C11	120.5°	120.0°
C6	C5	H5	120.1°	119.9°
C5	C6	H6	119.7°	120.0°
C5	C10	C8	119.5°	120.0°
C10	C5	H5	120.1°	120.1°
C5	C10	H10	120.3°	120.0°
C6	C11	C12	120.1°	120.0°
C6	C11	S2	121.7°	120.0°
C11	C6	H6	119.7°	120.0°
C10	C8	C12	120.4°	120.0°
C10	C8	C20	121.4°	120.0°
C8	C10	H10	120.2°	120.0°
O1	C1	N1	122.7°	120.0°
O1	C1	N5	122.0°	120.0°
N1	C1	N5	115.2°	120.0°
C1	N1	C4	117.3°	120.0°
C1	N1	H1	121.3°	120.0°
C1	N5	S2	126.1°	120.0°
C1	N5	HA	117.0°	120.0°
N1	C4	S16	127.7°	124.9°
N1	C4	N17	127.4°	125.0°
C4	N1	H1	121.4°	120.0°
S16	C4	N17	104.7°	110.1°
C4	S16	C14	95.1°	90.3°
C4	N17	C15	118.4°	117.0°
O3	S2	O2	107.3°	123.1°
O3	S2	N5	105.9°	106.4°
O3	S2	C11	113.4°	106.4°
C14	C15	N17	117.1°	114.5°
C15	C14	BR2	130.1°	126.0°
C15	C14	S16	104.6°	108.1°
C14	C15	H15	121.4°	122.7°
N17	C15	H15	121.4°	122.8°
BR2	C14	S16	125.3°	126.0°
C11	C12	C8	119.7°	120.1°
C12	C11	S2	118.2°	120.1°
C11	C12	H12	120.1°	119.9°
C12	C8	C20	118.2°	120.0°
C8	C12	H12	120.1°	120.0°
O2	S2	N5	112.4°	106.4°
O2	S2	C11	107.4°	106.4°
N5	S2	C11	110.5°	107.2°
S2	N5	HA	117.0°	120.0°
C8	C20	C21	111.0°	109.5°
C8	C20	H201	109.0°	109.5°
C8	C20	H202	108.6°	109.5°
C21	C20	H201	109.0°	109.4°
C21	C20	H202	108.6°	109.5°
C20	C21	H211	109.5°	109.6°
C20	C21	H212	109.5°	109.4°
C20	C21	H213	109.5°	109.5°
H201	C20	H202	110.7°	109.4°
H211	C21	H212	109.5°	109.5°
H211	C21	H213	109.4°	109.5°
H212	C21	H213	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C10	H5	180.0°	179.7°
C5	C6	C11	H6	180.0°	179.9°
C6	C5	C10	C8	1.0°	0.0°
C5	C6	C11	C12	0.9°	0.1°
C5	C6	C11	S2	179.8°	179.9°
C6	C5	C10	H10	179.0°	179.9°
C10	C5	C6	C11	0.2°	0.1°
C5	C10	C8	H10	180.0°	179.9°
C5	C10	C8	C12	0.6°	0.0°
C5	C10	C8	C20	177.5°	180.0°
C10	C5	C6	H6	179.8°	179.9°
C6	C11	S2	O3	48.4°	23.6°
C6	C11	C12	S2	178.9°	180.0°
C6	C11	C12	C8	1.2°	0.1°
C6	C11	S2	O2	166.8°	156.5°
C6	C11	S2	N5	70.3°	90.0°
C11	C6	C5	H5	179.8°	179.8°
C6	C11	C12	H12	178.8°	179.9°
C10	C8	C12	C11	0.4°	0.0°
C10	C8	C12	C20	178.2°	179.9°
C10	C8	C20	C21	64.7°	89.9°
C8	C10	C5	H5	179.0°	179.7°
C10	C8	C12	H12	179.5°	179.9°
C10	C8	C20	H201	175.3°	150.0°
C10	C8	C20	H202	54.7°	30.1°
O1	C1	N1	N5	179.2°	179.9°
O1	C1	N1	C4	4.2°	0.0°
O1	C1	N5	S2	0.3°	0.1°
O1	C1	N1	H1	175.8°	179.9°
O1	C1	N5	HA	179.8°	180.0°
C1	N1	C4	H1	180.0°	179.9°
C1	N1	C4	S16	18.9°	179.9°
C1	N1	C4	N17	154.5°	0.3°
N1	C1	N5	S2	179.4°	180.0°
N1	C1	N5	HA	0.6°	0.1°
N5	C1	N1	C4	176.6°	179.9°
C1	N5	S2	O3	151.3°	178.5°
C1	N5	S2	O2	34.5°	48.6°
C1	N5	S2	HA	180.0°	179.9°
C1	N5	S2	C11	85.5°	64.9°
N5	C1	N1	H1	3.4°	0.0°
N1	C4	S16	N17	174.5°	179.6°
N1	C4	N17	C15	177.4°	179.9°
N1	C4	S16	C14	176.8°	179.9°
C4	S16	C14	C15	1.3°	0.2°
S16	C4	N17	C15	2.9°	0.3°
C4	S16	C14	BR2	178.5°	179.8°
S16	C4	N1	H1	161.1°	0.1°
C4	N17	C15	C14	2.1°	0.2°
N17	C4	S16	C14	2.3°	0.3°
N17	C4	N1	H1	25.6°	179.7°
C4	N17	C15	H15	177.9°	179.8°
O3	S2	C11	C12	130.5°	156.4°
O3	S2	O2	N5	116.0°	123.0°
O3	S2	O2	C11	122.2°	122.9°
O3	S2	N5	C11	123.1°	113.6°
O3	S2	N5	HA	28.6°	1.4°
C14	C15	N17	H15	180.0°	180.0°
C15	C14	BR2	S16	179.7°	180.0°
N17	C15	C14	BR2	179.9°	180.0°
N17	C15	C14	S16	0.1°	0.1°
BR2	C14	C15	H15	0.1°	0.0°
S16	C14	C15	H15	179.9°	180.0°
C11	C12	C8	H12	180.0°	179.9°
C12	C11	S2	O2	12.1°	23.5°
C12	C11	S2	N5	110.9°	90.0°
C11	C12	C8	C20	178.7°	180.0°
C12	C11	C6	H6	179.1°	180.0°
C8	C12	C11	S2	179.9°	179.9°
C12	C8	C20	C21	117.1°	90.0°
C12	C8	C10	H10	179.4°	179.9°
C12	C8	C20	H201	2.9°	30.0°
C12	C8	C20	H202	123.5°	150.0°
O2	S2	N5	C11	120.0°	113.5°
O2	S2	N5	HA	145.5°	131.5°
S2	C11	C6	H6	0.2°	0.0°
C11	S2	N5	HA	94.5°	115.0°
S2	C11	C12	H12	0.1°	0.1°
C8	C20	C21	H201	120.0°	120.0°
C8	C20	C21	H202	119.4°	120.0°
C20	C8	C10	H10	2.5°	0.1°
C20	C8	C12	H12	1.3°	0.1°
C8	C20	H201	H202	119.4°	120.0°
C8	C20	C21	H211	21.4°	180.0°
C8	C20	C21	H212	98.6°	60.0°
C8	C20	C21	H213	141.4°	60.0°
C21	C20	H201	H202	119.4°	119.9°
C20	C21	H211	H212	120.0°	120.0°
C20	C21	H211	H213	120.0°	120.0°
C20	C21	H212	H213	120.0°	120.0°
H5	C5	C6	H6	0.2°	0.4°
H5	C5	C10	H10	1.0°	0.2°
H201	C20	C21	H211	141.4°	60.0°
H201	C20	C21	H212	21.4°	180.0°
H201	C20	C21	H213	98.6°	60.1°
H202	C20	C21	H211	97.9°	59.9°
H202	C20	C21	H212	142.0°	60.1°
H202	C20	C21	H213	22.0°	180.0°
H211	C21	H212	H213	119.9°	120.0°

Definition date:	2009-02-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WBD