OE2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C18	sing	1.38Å	1.38Å	Aromatic
C19	C12	doub	1.38Å	1.37Å	Aromatic
C18	C16	doub	1.39Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.37Å	Aromatic
C13	C14	doub	1.38Å	1.36Å	Aromatic
C12	C11	sing	1.51Å	1.49Å
C16	C14	sing	1.39Å	1.37Å	Aromatic
C16	O17	sing	1.36Å	1.39Å
C14	BR	sing	1.89Å	1.82Å
C10	C2	sing	1.48Å	1.50Å
C10	C11	sing	1.51Å	1.50Å
C10	N20	doub	1.29Å	1.30Å
C2	N3	sing	1.35Å	1.38Å
C2	O1	doub	1.22Å	1.23Å
C4	C5	sing	1.53Å	1.49Å
C4	N3	sing	1.47Å	1.42Å
C5	S6	sing	1.81Å	1.75Å
N20	O21	sing	1.42Å	1.39Å
N8	S6	sing	1.66Å	1.72Å
O7	S6	doub	1.42Å	1.44Å
O9	S6	doub	1.42Å	1.45Å
C19	H19	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
O17	H17	sing	0.97Å	0.95Å
N3	H3	sing	0.97Å	1.00Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
O21	H21	sing	0.97Å	0.95Å
N8	H81N	sing	0.97Å	1.00Å
N8	H82N	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C19	C12	121.4°	120.1°
C19	C18	C16	118.1°	119.9°
C18	C19	H19	119.3°	119.9°
C19	C18	H18	121.0°	120.0°
C19	C12	C13	120.5°	120.1°
C19	C12	C11	118.4°	120.0°
C12	C19	H19	119.3°	120.0°
C18	C16	C14	119.5°	119.9°
C18	C16	O17	120.8°	120.1°
C16	C18	H18	120.9°	120.0°
C12	C13	C14	117.4°	120.1°
C13	C12	C11	121.1°	119.9°
C12	C13	H13	121.3°	120.0°
C13	C14	C16	123.1°	119.9°
C13	C14	BR	118.4°	120.1°
C14	C13	H13	121.3°	119.9°
C12	C11	C10	113.2°	109.5°
C12	C11	H111	108.6°	109.5°
C12	C11	H112	108.5°	109.5°
C14	C16	O17	119.6°	120.0°
C16	C14	BR	118.5°	120.0°
C16	O17	H17	109.5°	114.0°
C2	C10	C11	116.4°	120.0°
C2	C10	N20	117.5°	120.0°
C10	C2	N3	111.5°	120.1°
C10	C2	O1	120.3°	120.0°
C11	C10	N20	126.1°	120.0°
C10	C11	H111	108.5°	109.5°
C10	C11	H112	108.5°	109.5°
C10	N20	O21	108.6°	120.0°
N3	C2	O1	128.2°	119.9°
C2	N3	C4	118.4°	120.1°
C2	N3	H3	120.8°	120.0°
C5	C4	N3	109.4°	109.5°
C4	C5	S6	102.3°	109.4°
C5	C4	H41C	109.5°	109.5°
C5	C4	H42C	109.5°	109.5°
C4	C5	H51C	111.2°	109.5°
C4	C5	H52C	111.3°	109.5°
C4	N3	H3	120.8°	120.0°
N3	C4	H41C	109.5°	109.5°
N3	C4	H42C	109.5°	109.4°
C5	S6	N8	102.5°	104.4°
C5	S6	O7	105.6°	110.5°
C5	S6	O9	104.0°	110.6°
S6	C5	H51C	111.3°	109.4°
S6	C5	H52C	111.2°	109.5°
N20	O21	H21	109.5°	114.0°
N8	S6	O7	109.3°	104.2°
N8	S6	O9	115.7°	104.2°
S6	N8	H81N	109.5°	120.0°
S6	N8	H82N	109.5°	120.0°
O7	S6	O9	117.8°	121.1°
H111	C11	H112	109.5°	109.4°
H41C	C4	H42C	109.5°	109.5°
H51C	C5	H52C	109.5°	109.5°
H81N	N8	H82N	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C19	C12	H19	180.0°	179.6°
C19	C18	C16	H18	180.0°	179.9°
C18	C19	C12	C13	0.0°	0.1°
C18	C19	C12	C11	179.9°	180.0°
C19	C18	C16	C14	0.3°	0.0°
C19	C18	C16	O17	179.8°	179.9°
C12	C19	C18	C16	0.1°	0.1°
C19	C12	C13	C11	180.0°	179.9°
C19	C12	C13	C14	0.6°	0.1°
C19	C12	C11	C10	147.1°	90.0°
C12	C19	C18	H18	179.8°	180.0°
C19	C12	C13	H13	179.4°	180.0°
C19	C12	C11	H111	26.6°	150.0°
C19	C12	C11	H112	92.3°	30.1°
C18	C16	C14	C13	1.0°	0.0°
C18	C16	C14	O17	179.5°	180.0°
C18	C16	C14	BR	179.6°	180.0°
C16	C18	C19	H19	179.9°	179.7°
C18	C16	O17	H17	180.0°	89.9°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C16	1.1°	0.1°
C12	C13	C14	BR	179.8°	179.9°
C13	C12	C11	C10	32.9°	90.0°
C13	C12	C19	H19	180.0°	179.7°
C13	C12	C11	H111	153.5°	30.1°
C13	C12	C11	H112	87.6°	150.0°
C14	C13	C12	C11	179.4°	180.0°
C13	C14	C16	BR	178.6°	180.0°
C13	C14	C16	O17	179.5°	179.9°
C12	C11	C10	C2	94.3°	94.3°
C12	C11	C10	H111	120.6°	120.0°
C12	C11	C10	H112	120.5°	120.1°
C12	C11	C10	N20	84.7°	85.7°
C11	C12	C19	H19	0.1°	0.4°
C11	C12	C13	H13	0.5°	0.1°
C12	C11	H111	H112	118.3°	120.0°
C14	C16	C18	H18	179.7°	180.0°
C16	C14	C13	H13	178.9°	180.0°
C14	C16	O17	H17	0.5°	90.1°
O17	C16	C14	BR	0.9°	0.1°
O17	C16	C18	H18	0.2°	0.0°
BR	C14	C13	H13	0.3°	0.0°
C2	C10	C11	N20	178.9°	180.0°
C10	C2	N3	O1	178.9°	180.0°
C10	C2	N3	C4	179.8°	180.0°
C2	C10	N20	O21	179.6°	174.3°
C2	C10	C11	H111	145.2°	145.7°
C2	C10	C11	H112	26.3°	25.8°
C10	C2	N3	H3	0.2°	0.0°
C11	C10	C2	N3	120.7°	180.0°
C11	C10	C2	O1	58.4°	0.0°
C11	C10	N20	O21	0.6°	5.7°
C10	C11	H111	H112	118.3°	120.0°
N20	C10	C2	N3	58.4°	0.0°
N20	C10	C2	O1	122.6°	180.0°
N20	C10	C11	H111	35.9°	34.3°
N20	C10	C11	H112	154.8°	154.2°
C10	N20	O21	H21	180.0°	180.0°
C2	N3	C4	C5	174.2°	180.0°
C2	N3	C4	H3	180.0°	180.0°
C2	N3	C4	H41C	65.8°	60.0°
C2	N3	C4	H42C	54.2°	60.0°
O1	C2	N3	C4	1.3°	0.0°
O1	C2	N3	H3	178.7°	180.0°
C5	C4	N3	H41C	120.0°	120.0°
C5	C4	N3	H42C	120.0°	120.0°
C4	C5	S6	H51C	118.8°	119.9°
C4	C5	S6	H52C	118.8°	120.0°
C4	C5	S6	N8	160.2°	180.0°
C4	C5	S6	O7	85.4°	68.4°
C4	C5	S6	O9	39.3°	68.4°
C5	C4	N3	H3	5.9°	0.0°
C5	C4	H41C	H42C	120.0°	120.1°
C4	C5	H51C	H52C	123.4°	120.0°
N3	C4	C5	S6	157.3°	180.0°
N3	C4	H41C	H42C	120.0°	119.9°
N3	C4	C5	H51C	38.5°	60.0°
N3	C4	C5	H52C	83.8°	60.0°
C5	S6	N8	O7	111.7°	116.0°
C5	S6	N8	O9	112.5°	116.1°
C5	S6	O7	O9	115.5°	131.6°
S6	C5	C4	H41C	37.3°	60.0°
S6	C5	C4	H42C	82.7°	60.1°
S6	C5	H51C	H52C	123.3°	120.0°
C5	S6	N8	H81N	180.0°	0.0°
C5	S6	N8	H82N	60.0°	179.9°
N8	S6	O7	O9	134.8°	116.7°
N8	S6	C5	H51C	81.0°	60.0°
N8	S6	C5	H52C	41.4°	60.0°
S6	N8	H81N	H82N	120.0°	179.9°
O7	S6	C5	H51C	33.5°	171.6°
O7	S6	C5	H52C	155.8°	51.6°
O7	S6	N8	H81N	68.4°	116.0°
O7	S6	N8	H82N	51.7°	63.9°
O9	S6	C5	H51C	158.1°	51.5°
O9	S6	C5	H52C	79.6°	171.6°
O9	S6	N8	H81N	67.5°	116.1°
O9	S6	N8	H82N	172.4°	64.0°
H19	C19	C18	H18	0.2°	0.4°
H3	N3	C4	H41C	114.1°	120.0°
H3	N3	C4	H42C	125.9°	120.0°
H41C	C4	C5	H51C	81.5°	60.0°
H41C	C4	C5	H52C	156.2°	180.0°
H42C	C4	C5	H51C	158.5°	180.0°
H42C	C4	C5	H52C	36.1°	59.9°

Release date:	2016-05-25
Definition date:	2015-06-26
Last modified:	2016-05-20
Release status:	REL
Processing site:	EBI
Derived from:	5A6H