Y70

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.41Å	Aromatic
C1	C6	doub	1.40Å	1.41Å	Aromatic
C2	C3	doub	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.41Å	1.40Å	Aromatic
C4	C7	sing	1.48Å	1.51Å
C5	C6	sing	1.39Å	1.39Å	Aromatic
C5	C9	sing	1.47Å	1.50Å
C6	N10	sing	1.39Å	1.36Å
C7	N8	sing	1.35Å	1.39Å
C7	O13	doub	1.22Å	1.24Å
N8	C9	sing	1.35Å	1.37Å
N8	C12	sing	1.46Å	1.46Å
C9	O11	doub	1.22Å	1.23Å
C12	C14	sing	1.53Å	1.55Å
C12	C15	sing	1.51Å	1.52Å
C14	C18	sing	1.53Å	1.55Å
C15	N16	sing	1.34Å	1.36Å
C15	O19	doub	1.21Å	1.23Å
N16	C17	sing	1.34Å	1.36Å
C17	C18	sing	1.51Å	1.52Å
C17	O20	doub	1.21Å	1.22Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
N10	H101	sing	0.97Å	1.00Å
N10	H102	sing	0.97Å	1.00Å
C12	H12	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
N16	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	122.1°	120.4°
C1	C2	C3	121.2°	120.6°
C2	C1	H1	118.9°	119.8°
C1	C2	H2	119.4°	119.7°
C1	C6	C5	115.6°	119.5°
C1	C6	N10	124.2°	120.3°
C6	C1	H1	118.9°	119.8°
C2	C3	C4	116.5°	119.9°
C3	C2	H2	119.4°	119.7°
C2	C3	H3	121.8°	120.0°
C3	C4	C5	121.9°	119.9°
C3	C4	C7	131.6°	134.3°
C4	C3	H3	121.8°	120.1°
C5	C4	C7	106.5°	105.8°
C4	C5	C6	122.6°	119.7°
C4	C5	C9	107.0°	106.0°
C4	C7	N8	107.7°	108.5°
C4	C7	O13	120.6°	125.8°
C6	C5	C9	130.4°	134.4°
C5	C6	N10	120.2°	120.2°
C5	C9	N8	108.5°	108.7°
C5	C9	O11	121.9°	125.7°
C6	N10	H101	109.5°	120.0°
C6	N10	H102	109.5°	120.0°
N8	C7	O13	131.7°	125.7°
C7	N8	C9	110.3°	111.0°
C7	N8	C12	126.3°	124.5°
C9	N8	C12	123.4°	124.5°
N8	C9	O11	129.7°	125.6°
N8	C12	C14	109.9°	109.6°
N8	C12	C15	110.9°	109.5°
N8	C12	H12	109.1°	109.5°
C14	C12	C15	110.6°	109.1°
C12	C14	C18	109.0°	108.6°
C14	C12	H12	107.9°	109.5°
C12	C14	H141	109.6°	109.7°
C12	C14	H142	109.6°	109.7°
C12	C15	N16	119.1°	121.3°
C12	C15	O19	119.0°	119.3°
C15	C12	H12	108.3°	109.5°
C14	C18	C17	110.5°	109.1°
C18	C14	H141	109.6°	109.6°
C18	C14	H142	109.6°	109.6°
C14	C18	H181	109.2°	109.5°
C14	C18	H182	109.2°	109.5°
N16	C15	O19	121.9°	119.4°
C15	N16	C17	125.6°	122.6°
C15	N16	H16	117.2°	118.7°
N16	C17	C18	119.2°	121.3°
N16	C17	O20	121.8°	119.4°
C17	N16	H16	117.2°	118.8°
C18	C17	O20	118.9°	119.4°
C17	C18	H181	109.2°	109.5°
C17	C18	H182	109.2°	109.5°
H101	N10	H102	109.4°	120.0°
H141	C14	H142	109.5°	109.8°
H181	C18	H182	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	1.3°	0.1°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	N10	179.6°	179.9°
C1	C2	C3	H3	178.7°	180.0°
C6	C1	C2	C3	1.4°	0.0°
C1	C6	C5	C4	1.5°	0.0°
C1	C6	C5	N10	179.6°	179.9°
C1	C6	C5	C9	180.0°	180.0°
C6	C1	C2	H2	178.6°	180.0°
C1	C6	N10	H101	180.0°	0.0°
C1	C6	N10	H102	60.0°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.1°
C2	C3	C4	C7	179.0°	180.0°
C3	C2	C1	H1	178.6°	179.7°
C3	C4	C5	C7	179.1°	180.0°
C3	C4	C5	C6	1.7°	0.0°
C3	C4	C5	C9	179.6°	179.9°
C3	C4	C7	N8	178.8°	179.9°
C3	C4	C7	O13	1.8°	0.0°
C4	C3	C2	H2	178.7°	180.0°
C4	C5	C6	C9	178.5°	179.9°
C4	C5	C6	N10	178.1°	179.9°
C5	C4	C7	N8	0.1°	0.0°
C5	C4	C7	O13	179.2°	179.9°
C4	C5	C9	N8	1.0°	0.0°
C4	C5	C9	O11	178.3°	179.9°
C5	C4	C3	H3	179.8°	180.0°
C7	C4	C5	C6	179.3°	180.0°
C7	C4	C5	C9	0.5°	0.0°
C4	C7	N8	O13	179.3°	179.9°
C4	C7	N8	C9	0.8°	0.0°
C4	C7	N8	C12	178.0°	180.0°
C7	C4	C3	H3	1.0°	0.0°
C6	C5	C9	N8	179.6°	180.0°
C6	C5	C9	O11	0.3°	0.1°
C5	C6	C1	H1	180.0°	179.7°
C5	C6	N10	H101	0.4°	179.9°
C5	C6	N10	H102	120.4°	0.1°
C9	C5	C6	N10	0.4°	0.1°
C5	C9	N8	C7	1.1°	0.0°
C5	C9	N8	O11	179.2°	179.9°
C5	C9	N8	C12	178.4°	180.0°
N10	C6	C1	H1	0.4°	0.2°
C6	N10	H101	H102	120.0°	180.0°
C7	N8	C9	C12	177.3°	180.0°
C7	N8	C9	O11	178.1°	179.9°
C7	N8	C12	C14	109.0°	105.2°
C7	N8	C12	C15	128.3°	135.1°
C7	N8	C12	H12	9.1°	14.9°
O13	C7	N8	C9	178.5°	179.9°
O13	C7	N8	C12	1.3°	0.1°
C9	N8	C12	C14	74.1°	74.7°
C9	N8	C12	C15	48.5°	44.9°
C9	N8	C12	H12	167.7°	165.1°
C12	N8	C9	O11	0.8°	0.0°
N8	C12	C14	C15	122.8°	119.9°
N8	C12	C14	H12	118.9°	120.2°
N8	C12	C15	H12	119.7°	120.2°
N8	C12	C14	C18	176.5°	64.3°
N8	C12	C15	N16	149.8°	90.8°
N8	C12	C15	O19	32.0°	89.2°
N8	C12	C14	H141	63.6°	176.0°
N8	C12	C14	H142	56.5°	55.4°
C14	C12	C15	H12	118.1°	119.9°
C12	C14	C18	H141	119.9°	119.8°
C12	C14	C18	H142	119.9°	119.7°
C14	C12	C15	N16	27.6°	29.1°
C14	C12	C15	O19	154.2°	150.9°
C12	C14	C18	C17	54.0°	55.6°
C12	C14	H141	H142	120.2°	120.5°
C12	C14	C18	H181	66.2°	175.5°
C12	C14	C18	H182	174.2°	64.3°
C15	C12	C14	C18	53.7°	55.7°
C12	C15	N16	O19	178.1°	180.0°
C12	C15	N16	C17	0.2°	0.6°
C15	C12	C14	H141	173.6°	64.1°
C15	C12	C14	H142	66.2°	175.3°
C12	C15	N16	H16	179.8°	179.4°
C14	C18	C17	N16	28.3°	29.1°
C14	C18	C17	H181	120.1°	119.9°
C14	C18	C17	H182	120.2°	119.9°
C14	C18	C17	O20	153.9°	150.9°
C18	C14	C12	H12	64.6°	175.6°
C18	C14	H141	H142	120.2°	120.4°
C14	C18	H181	H182	119.5°	120.2°
C15	N16	C17	H16	180.0°	179.9°
C15	N16	C17	C18	0.1°	0.5°
C15	N16	C17	O20	177.9°	179.5°
N16	C15	C12	H12	90.5°	149.0°
O19	C15	N16	C17	177.9°	179.5°
O19	C15	C12	H12	87.7°	31.0°
O19	C15	N16	H16	2.2°	0.6°
N16	C17	C18	O20	177.8°	180.0°
N16	C17	C18	H181	91.9°	149.0°
N16	C17	C18	H182	148.4°	90.9°
C17	C18	C14	H141	173.9°	64.1°
C17	C18	C14	H142	66.0°	175.4°
C17	C18	H181	H182	119.5°	120.1°
C18	C17	N16	H16	179.9°	179.4°
O20	C17	C18	H181	86.0°	31.0°
O20	C17	C18	H182	33.7°	89.1°
O20	C17	N16	H16	2.1°	0.6°
H1	C1	C2	H2	1.4°	0.3°
H2	C2	C3	H3	1.2°	0.0°
H12	C12	C14	H141	55.3°	55.8°
H12	C12	C14	H142	175.4°	64.8°
H141	C14	C18	H181	53.8°	55.8°
H141	C14	C18	H182	65.9°	176.0°
H142	C14	C18	H181	173.9°	64.7°
H142	C14	C18	H182	54.2°	55.5°

Release date:	2014-07-16
Definition date:	2013-12-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4CI3