HY7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	sing	1.53Å	1.57Å
C5	N2	sing	1.47Å	1.47Å
C6	N3	sing	1.47Å	1.49Å
N3	C7	sing	1.47Å	1.50Å
N3	C8	sing	1.47Å	1.49Å
C8	C9	sing	1.53Å	1.54Å
C9	N2	sing	1.47Å	1.51Å
N2	C4	sing	1.47Å	1.47Å
C4	C3	sing	1.51Å	1.50Å
C3	N4	doub	1.30Å	1.29Å
C3	N1	sing	1.36Å	1.35Å
N4	C10	sing	1.34Å	1.37Å
C10	C11	sing	1.47Å	1.39Å	Aromatic
C10	C1	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C11	C16	doub	1.41Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C13	BR1	sing	1.89Å	1.91Å
C13	C14	sing	1.39Å	1.43Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.39Å	1.38Å	Aromatic
C16	O2	sing	1.35Å	1.35Å	Aromatic
O2	C1	sing	1.35Å	1.32Å	Aromatic
C1	C2	sing	1.41Å	1.41Å
C2	O1	doub	1.22Å	1.24Å
C2	N1	sing	1.35Å	1.36Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C7	H73C	sing	1.09Å	1.10Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	N2	110.2°	109.4°
C5	C6	N3	107.2°	109.3°
C6	C5	H51C	109.3°	109.5°
C6	C5	H52C	109.3°	109.5°
C5	C6	H61C	110.0°	109.5°
C5	C6	H62C	110.0°	109.5°
C5	N2	C9	116.6°	110.8°
C5	N2	C4	111.4°	111.0°
N2	C5	H51C	109.3°	109.4°
N2	C5	H52C	109.3°	109.5°
C6	N3	C7	112.2°	111.0°
C6	N3	C8	115.7°	110.9°
N3	C6	H61C	110.0°	109.5°
N3	C6	H62C	110.1°	109.5°
C7	N3	C8	102.3°	111.0°
N3	C7	H71C	109.5°	109.5°
N3	C7	H72C	109.5°	109.4°
N3	C7	H73C	109.5°	109.5°
N3	C8	C9	107.1°	109.3°
N3	C8	H81C	110.0°	109.5°
N3	C8	H82C	110.1°	109.5°
C8	C9	N2	105.1°	109.4°
C9	C8	H81C	110.1°	109.5°
C9	C8	H82C	110.1°	109.5°
C8	C9	H91C	110.6°	109.5°
C8	C9	H92C	110.6°	109.5°
C9	N2	C4	111.9°	111.1°
N2	C9	H91C	110.5°	109.5°
N2	C9	H92C	110.6°	109.4°
N2	C4	C3	119.8°	109.5°
N2	C4	H41C	106.8°	109.5°
N2	C4	H42C	106.8°	109.4°
C4	C3	N4	120.1°	119.1°
C4	C3	N1	118.1°	119.1°
C3	C4	H41C	106.8°	109.5°
C3	C4	H42C	106.8°	109.5°
N4	C3	N1	121.3°	121.8°
C3	N4	C10	121.4°	121.2°
C3	N1	C2	121.8°	120.5°
C3	N1	H1	119.1°	119.7°
N4	C10	C11	134.5°	134.3°
N4	C10	C1	118.0°	120.0°
C11	C10	C1	107.4°	105.7°
C10	C11	C12	132.5°	134.1°
C10	C11	C16	107.2°	105.7°
C10	C1	O2	107.1°	109.0°
C10	C1	C2	120.9°	118.1°
C12	C11	C16	120.3°	120.2°
C11	C12	C13	112.4°	119.7°
C11	C12	H12	123.8°	120.1°
C11	C16	C15	127.6°	119.2°
C11	C16	O2	105.5°	108.3°
C12	C13	BR1	117.4°	119.9°
C12	C13	C14	128.0°	120.2°
C13	C12	H12	123.8°	120.2°
BR1	C13	C14	114.6°	119.9°
C13	C14	C15	118.2°	120.6°
C13	C14	H14	120.9°	119.7°
C14	C15	C16	113.4°	120.1°
C15	C14	H14	120.9°	119.7°
C14	C15	H15	123.3°	119.9°
C15	C16	O2	126.8°	132.5°
C16	C15	H15	123.3°	120.0°
C16	O2	C1	112.5°	111.3°
O2	C1	C2	131.6°	132.9°
C1	C2	O1	124.1°	120.8°
C1	C2	N1	115.8°	118.5°
O1	C2	N1	120.0°	120.7°
C2	N1	H1	119.1°	119.8°
H51C	C5	H52C	109.5°	109.5°
H61C	C6	H62C	109.5°	109.5°
H71C	C7	H72C	109.5°	109.5°
H71C	C7	H73C	109.5°	109.5°
H72C	C7	H73C	109.5°	109.5°
H81C	C8	H82C	109.5°	109.5°
H91C	C9	H92C	109.5°	109.4°
H41C	C4	H42C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	N2	H51C	120.1°	119.9°
C6	C5	N2	H52C	120.1°	120.0°
C5	C6	N3	H61C	119.6°	119.9°
C5	C6	N3	H62C	119.7°	120.0°
C5	C6	N3	C7	173.5°	176.8°
C5	C6	N3	C8	56.5°	59.4°
C6	C5	N2	C9	56.3°	59.3°
C6	C5	N2	C4	173.7°	176.8°
C6	C5	H51C	H52C	119.7°	120.1°
C5	C6	H61C	H62C	121.1°	120.0°
N2	C5	C6	N3	48.7°	58.4°
C5	N2	C9	C8	61.1°	59.3°
C5	N2	C9	C4	129.8°	123.9°
C5	N2	C4	C3	78.2°	170.0°
N2	C5	H51C	H52C	119.6°	120.0°
N2	C5	C6	H61C	168.4°	178.4°
N2	C5	C6	H62C	70.9°	61.6°
C5	N2	C9	H91C	58.2°	60.7°
C5	N2	C9	H92C	179.6°	179.3°
C5	N2	C4	H41C	160.3°	50.0°
C5	N2	C4	H42C	43.2°	70.0°
C6	N3	C7	C8	124.7°	123.8°
C6	N3	C8	C9	64.1°	59.3°
N3	C6	C5	H51C	168.8°	178.4°
N3	C6	C5	H52C	71.4°	61.5°
N3	C6	H61C	H62C	121.0°	120.1°
C6	N3	C7	H71C	180.0°	60.0°
C6	N3	C7	H72C	60.0°	180.0°
C6	N3	C7	H73C	60.0°	60.1°
C6	N3	C8	H81C	176.3°	179.3°
C6	N3	C8	H82C	55.6°	60.6°
C7	N3	C8	C9	173.6°	176.9°
C7	N3	C6	H61C	66.9°	56.9°
C7	N3	C6	H62C	53.8°	63.2°
N3	C7	H71C	H72C	120.0°	120.0°
N3	C7	H71C	H73C	120.0°	120.0°
N3	C7	H72C	H73C	120.0°	119.9°
C7	N3	C8	H81C	54.0°	56.9°
C7	N3	C8	H82C	66.8°	63.2°
N3	C8	C9	H81C	119.6°	120.0°
N3	C8	C9	H82C	119.6°	119.9°
N3	C8	C9	N2	59.6°	58.4°
C8	N3	C6	H61C	176.2°	179.3°
C8	N3	C6	H62C	63.1°	60.6°
C8	N3	C7	H71C	55.3°	63.8°
C8	N3	C7	H72C	175.3°	56.2°
C8	N3	C7	H73C	64.7°	176.2°
N3	C8	H81C	H82C	121.1°	120.1°
N3	C8	C9	H91C	59.7°	61.6°
N3	C8	C9	H92C	178.9°	178.4°
C8	C9	N2	H91C	119.3°	120.0°
C8	C9	N2	H92C	119.3°	120.0°
C8	C9	N2	C4	169.1°	176.8°
C9	C8	H81C	H82C	121.1°	120.0°
C8	C9	H91C	H92C	122.0°	120.0°
C9	N2	C4	C3	54.2°	66.2°
C9	N2	C5	H51C	176.4°	179.3°
C9	N2	C5	H52C	63.9°	60.7°
N2	C9	C8	H81C	179.1°	178.4°
N2	C9	C8	H82C	60.1°	61.5°
N2	C9	H91C	H92C	122.0°	120.0°
C9	N2	C4	H41C	67.2°	173.8°
C9	N2	C4	H42C	175.7°	53.8°
N2	C4	C3	H41C	121.4°	120.1°
N2	C4	C3	H42C	121.5°	120.0°
N2	C4	C3	N4	125.4°	0.0°
N2	C4	C3	N1	62.8°	179.8°
C4	N2	C5	H51C	53.6°	56.8°
C4	N2	C5	H52C	66.2°	63.2°
C4	N2	C9	H91C	71.6°	63.2°
C4	N2	C9	H92C	49.8°	56.8°
N2	C4	H41C	H42C	115.3°	120.0°
C4	C3	N4	N1	171.6°	179.7°
C4	C3	N4	C10	175.6°	180.0°
C4	C3	N1	C2	179.2°	179.8°
C3	C4	H41C	H42C	115.3°	120.0°
C4	C3	N1	H1	0.8°	0.0°
C3	N4	C10	C11	178.2°	180.0°
C3	N4	C10	C1	1.1°	0.0°
N4	C3	N1	C2	9.1°	0.5°
N4	C3	C4	H41C	4.0°	120.0°
N4	C3	C4	H42C	113.1°	120.0°
N4	C3	N1	H1	170.9°	179.7°
N1	C3	N4	C10	4.0°	0.3°
C3	N1	C2	C1	10.4°	0.5°
C3	N1	C2	O1	173.4°	179.8°
C3	N1	C2	H1	180.0°	179.7°
N1	C3	C4	H41C	175.8°	59.7°
N1	C3	C4	H42C	58.7°	60.3°
N4	C10	C11	C1	179.3°	180.0°
N4	C10	C11	C12	4.6°	0.0°
N4	C10	C11	C16	178.6°	180.0°
N4	C10	C1	O2	175.8°	180.0°
N4	C10	C1	C2	2.9°	0.0°
C10	C11	C12	C16	176.5°	180.0°
C10	C11	C12	C13	179.1°	180.0°
C10	C11	C16	C15	179.8°	180.0°
C10	C11	C16	O2	2.3°	0.0°
C11	C10	C1	O2	3.6°	0.0°
C11	C10	C1	C2	176.6°	180.0°
C10	C11	C12	H12	0.9°	0.0°
C1	C10	C11	C12	176.1°	180.0°
C1	C10	C11	C16	0.7°	0.0°
C10	C1	O2	C16	5.4°	0.0°
C10	C1	O2	C2	171.9°	180.0°
C10	C1	C2	O1	176.6°	180.0°
C10	C1	C2	N1	7.4°	0.3°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	BR1	176.5°	180.0°
C11	C12	C13	C14	2.0°	0.1°
C12	C11	C16	C15	2.9°	0.0°
C12	C11	C16	O2	179.6°	180.0°
C16	C11	C12	C13	2.6°	0.1°
C11	C16	C15	C14	1.9°	0.0°
C11	C16	C15	O2	177.0°	180.0°
C11	C16	O2	C1	4.9°	0.0°
C16	C11	C12	H12	177.4°	180.0°
C11	C16	C15	H15	178.0°	180.0°
C12	C13	BR1	C14	178.7°	180.0°
C12	C13	C14	C15	1.3°	0.0°
C12	C13	C14	H14	178.7°	180.0°
BR1	C13	C14	C15	177.2°	180.0°
BR1	C13	C12	H12	3.5°	0.0°
BR1	C13	C14	H14	2.8°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	1.0°	0.0°
C14	C13	C12	H12	178.0°	180.0°
C13	C14	C15	H15	178.9°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	O2	178.9°	180.0°
C15	C16	O2	C1	177.6°	180.0°
C16	C15	C14	H14	179.0°	179.9°
C16	O2	C1	C2	177.3°	180.0°
O2	C16	C15	H15	1.0°	0.0°
O2	C1	C2	O1	5.6°	0.0°
O2	C1	C2	N1	178.3°	179.7°
C1	C2	O1	N1	175.9°	179.7°
C1	C2	N1	H1	169.6°	179.7°
O1	C2	N1	H1	6.6°	0.0°
H51C	C5	C6	H61C	71.5°	61.7°
H51C	C5	C6	H62C	49.2°	58.4°
H52C	C5	C6	H61C	48.3°	58.4°
H52C	C5	C6	H62C	169.0°	178.5°
H71C	C7	H72C	H73C	120.0°	120.1°
H81C	C8	C9	H91C	59.8°	58.4°
H81C	C8	C9	H92C	61.5°	61.6°
H82C	C8	C9	H91C	179.4°	178.4°
H82C	C8	C9	H92C	59.2°	58.4°
H14	C14	C15	H15	1.1°	0.0°

Release date:	2013-01-11
Definition date:	2012-03-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4ALW