S61

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C26	C25	sing	1.51Å	1.57Å
C25	C24	sing	1.38Å	1.40Å	Aromatic
C25	C20	doub	1.38Å	1.40Å	Aromatic
C24	C23	doub	1.38Å	1.39Å	Aromatic
C23	C22	sing	1.38Å	1.41Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.41Å	Aromatic
C20	C16	sing	1.51Å	1.58Å
C16	C17	sing	1.53Å	1.57Å
C16	N15	sing	1.47Å	1.48Å
C17	C18	sing	1.51Å	1.56Å
C18	O27	doub	1.21Å	1.24Å
C18	O19	sing	1.34Å	1.26Å
N15	C14	sing	1.35Å	1.33Å
C14	O28	doub	1.21Å	1.23Å
C14	C10	sing	1.48Å	1.53Å
C10	N9	sing	1.38Å	1.33Å
C10	C11	doub	1.36Å	1.34Å
N9	N7	sing	1.40Å	1.23Å
C11	C12	sing	1.47Å	1.33Å
C12	O13	doub	1.22Å	1.35Å
C12	N7	sing	1.35Å	1.33Å
N7	C5	sing	1.40Å	1.37Å
C5	C4	sing	1.39Å	1.40Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.41Å	Aromatic
C6	F8	sing	1.35Å	1.35Å
C26	H261	sing	1.09Å	1.10Å
C26	H262	sing	1.09Å	1.10Å
C26	H263	sing	1.09Å	1.10Å
C24	H24	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C16	H16	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
N15	H15	sing	0.97Å	1.00Å
O19	H19	sing	0.97Å	0.95Å
N9	H9	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C26	C25	C24	119.4°	120.0°
C26	C25	C20	121.3°	120.0°
C25	C26	H261	109.5°	109.5°
C25	C26	H262	109.5°	109.5°
C25	C26	H263	109.5°	109.5°
C24	C25	C20	119.3°	120.0°
C25	C24	C23	120.3°	120.0°
C25	C24	H24	119.8°	120.0°
C25	C20	C21	119.0°	120.0°
C25	C20	C16	120.8°	120.0°
C24	C23	C22	121.7°	119.9°
C23	C24	H24	119.8°	120.0°
C24	C23	H23	119.1°	120.0°
C23	C22	C21	117.0°	120.0°
C22	C23	H23	119.2°	120.1°
C23	C22	H22	121.5°	119.9°
C22	C21	C20	122.6°	120.0°
C21	C22	H22	121.5°	120.0°
C22	C21	H21	118.7°	120.0°
C21	C20	C16	120.2°	120.0°
C20	C21	H21	118.7°	120.0°
C20	C16	C17	112.5°	109.5°
C20	C16	N15	107.2°	109.5°
C20	C16	H16	109.7°	109.5°
C17	C16	N15	106.6°	109.4°
C16	C17	C18	112.7°	109.5°
C17	C16	H16	109.7°	109.5°
C16	C17	H171	108.7°	109.4°
C16	C17	H172	108.7°	109.4°
C16	N15	C14	127.8°	120.0°
N15	C16	H16	111.0°	109.5°
C16	N15	H15	116.1°	120.0°
C17	C18	O27	115.8°	120.0°
C17	C18	O19	119.2°	120.0°
C18	C17	H171	108.7°	109.5°
C18	C17	H172	108.7°	109.5°
O27	C18	O19	125.0°	120.0°
C18	O19	H19	109.5°	117.0°
N15	C14	O28	125.6°	120.0°
N15	C14	C10	111.8°	120.0°
C14	N15	H15	116.1°	120.0°
O28	C14	C10	122.6°	120.0°
C14	C10	N9	120.9°	125.8°
C14	C10	C11	127.9°	125.8°
N9	C10	C11	111.0°	108.4°
C10	N9	N7	108.5°	109.1°
C10	N9	H9	109.7°	125.4°
C10	C11	C12	101.2°	107.2°
C10	C11	H11	129.4°	126.4°
N9	N7	C12	107.7°	108.2°
N9	N7	C5	125.8°	125.9°
N7	N9	H9	109.7°	125.5°
C11	C12	O13	126.1°	126.5°
C11	C12	N7	111.5°	107.0°
C12	C11	H11	129.4°	126.4°
O13	C12	N7	122.4°	126.5°
C12	N7	C5	126.5°	125.9°
N7	C5	C4	122.5°	120.1°
N7	C5	C6	119.6°	120.1°
C4	C5	C6	117.9°	119.8°
C5	C4	C3	120.5°	119.9°
C5	C4	H4	119.8°	120.0°
C5	C6	C1	121.6°	119.9°
C5	C6	F8	117.3°	120.1°
C4	C3	C2	121.6°	120.1°
C3	C4	H4	119.8°	120.1°
C4	C3	H3	119.2°	119.9°
C3	C2	C1	118.2°	120.2°
C2	C3	H3	119.2°	120.0°
C3	C2	H2	120.9°	119.9°
C2	C1	C6	120.2°	120.1°
C1	C2	H2	120.9°	119.9°
C2	C1	H1	119.9°	120.0°
C1	C6	F8	121.1°	120.1°
C6	C1	H1	119.9°	120.0°
H261	C26	H262	109.5°	109.4°
H261	C26	H263	109.4°	109.4°
H262	C26	H263	109.5°	109.5°
H171	C17	H172	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C26	C25	C24	C20	179.1°	179.7°
C26	C25	C24	C23	179.9°	180.0°
C26	C25	C20	C21	179.2°	179.8°
C26	C25	C20	C16	0.6°	0.0°
C25	C26	H261	H262	120.0°	120.0°
C25	C26	H261	H263	120.0°	120.0°
C25	C26	H262	H263	120.0°	120.0°
C26	C25	C24	H24	0.1°	0.1°
C25	C24	C23	H24	180.0°	179.9°
C25	C24	C23	C22	0.6°	0.0°
C24	C25	C20	C21	0.1°	0.5°
C24	C25	C20	C16	179.7°	179.7°
C24	C25	C26	H261	90.4°	90.0°
C24	C25	C26	H262	149.5°	150.0°
C24	C25	C26	H263	29.6°	29.9°
C25	C24	C23	H23	179.5°	180.0°
C20	C25	C24	C23	1.0°	0.3°
C25	C20	C21	C22	1.4°	0.4°
C25	C20	C21	C16	179.8°	179.8°
C25	C20	C16	C17	168.4°	87.2°
C25	C20	C16	N15	74.7°	152.8°
C20	C25	C26	H261	90.5°	90.3°
C20	C25	C26	H262	29.5°	29.7°
C20	C25	C26	H263	149.5°	149.8°
C20	C25	C24	H24	179.0°	179.8°
C25	C20	C21	H21	178.6°	179.8°
C25	C20	C16	H16	45.9°	32.8°
C24	C23	C22	H23	180.0°	180.0°
C24	C23	C22	C21	0.8°	0.0°
C24	C23	C22	H22	179.2°	179.9°
C23	C22	C21	H22	180.0°	180.0°
C23	C22	C21	C20	1.8°	0.2°
C22	C23	C24	H24	179.4°	180.0°
C23	C22	C21	H21	178.2°	180.0°
C22	C21	C20	H21	180.0°	179.8°
C22	C21	C20	C16	178.8°	179.8°
C21	C22	C23	H23	179.2°	180.0°
C21	C20	C16	C17	11.4°	93.0°
C21	C20	C16	N15	105.5°	27.0°
C20	C21	C22	H22	178.2°	179.9°
C21	C20	C16	H16	133.9°	147.0°
C20	C16	C17	N15	117.3°	120.0°
C20	C16	C17	H16	122.4°	120.0°
C20	C16	N15	H16	119.8°	120.0°
C20	C16	C17	C18	71.3°	174.7°
C20	C16	N15	C14	151.1°	84.3°
C16	C20	C21	H21	1.2°	0.0°
C20	C16	C17	H171	168.2°	65.2°
C20	C16	C17	H172	49.2°	54.7°
C20	C16	N15	H15	28.9°	95.7°
C17	C16	N15	H16	119.5°	120.0°
C16	C17	C18	H171	120.5°	120.0°
C16	C17	C18	H172	120.5°	120.0°
C16	C17	C18	O27	37.1°	5.7°
C16	C17	C18	O19	141.8°	174.3°
C17	C16	N15	C14	88.2°	155.7°
C16	C17	H171	H172	118.5°	119.9°
C17	C16	N15	H15	91.8°	24.4°
N15	C16	C17	C18	171.4°	65.3°
C16	N15	C14	H15	180.0°	180.0°
C16	N15	C14	O28	0.9°	4.7°
C16	N15	C14	C10	177.4°	175.3°
N15	C16	C17	H171	50.9°	54.8°
N15	C16	C17	H172	68.1°	174.7°
C17	C18	O27	O19	178.8°	180.0°
C18	C17	C16	H16	51.1°	54.7°
C18	C17	H171	H172	118.5°	120.1°
C17	C18	O19	H19	178.7°	179.9°
O27	C18	C17	H171	83.4°	125.7°
O27	C18	C17	H172	157.6°	114.3°
O27	C18	O19	H19	0.0°	0.1°
O19	C18	C17	H171	97.7°	54.3°
O19	C18	C17	H172	21.3°	65.7°
N15	C14	O28	C10	178.1°	180.0°
N15	C14	C10	N9	2.4°	180.0°
N15	C14	C10	C11	177.9°	0.3°
C14	N15	C16	H16	31.4°	35.7°
O28	C14	C10	N9	175.9°	0.0°
O28	C14	C10	C11	0.4°	179.7°
O28	C14	N15	H15	179.2°	175.2°
C14	C10	N9	C11	176.2°	179.8°
C14	C10	N9	N7	178.0°	179.9°
C14	C10	C11	C12	178.3°	180.0°
C10	C14	N15	H15	2.5°	4.8°
C14	C10	N9	H9	62.2°	0.0°
C14	C10	C11	H11	1.7°	0.1°
C10	N9	N7	H9	119.9°	180.0°
N9	C10	C11	C12	2.5°	0.2°
C10	N9	N7	C12	0.1°	0.1°
C10	N9	N7	C5	178.1°	180.0°
N9	C10	C11	H11	177.5°	179.7°
C11	C10	N9	N7	1.7°	0.2°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	O13	177.9°	180.0°
C10	C11	C12	N7	2.4°	0.1°
C11	C10	N9	H9	121.6°	179.8°
N9	N7	C12	C11	1.5°	0.0°
N9	N7	C12	O13	178.8°	179.9°
N9	N7	C12	C5	178.2°	180.0°
N9	N7	C5	C4	65.9°	125.0°
N9	N7	C5	C6	113.7°	55.2°
C11	C12	O13	N7	179.6°	179.8°
C11	C12	N7	C5	179.7°	179.9°
O13	C12	N7	C5	0.6°	0.0°
O13	C12	C11	H11	2.1°	0.1°
C12	N7	C5	C4	116.2°	54.9°
C12	N7	C5	C6	64.3°	124.8°
C12	N7	N9	H9	120.0°	179.9°
N7	C12	C11	H11	177.6°	179.8°
N7	C5	C4	C6	179.6°	179.8°
N7	C5	C4	C3	179.6°	180.0°
N7	C5	C6	C1	179.6°	179.8°
N7	C5	C6	F8	0.3°	0.0°
C5	N7	N9	H9	58.2°	0.1°
N7	C5	C4	H4	0.5°	0.0°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	C2	0.1°	0.0°
C4	C5	C6	C1	0.0°	0.5°
C4	C5	C6	F8	179.8°	179.7°
C5	C4	C3	H3	179.9°	179.9°
C6	C5	C4	C3	0.0°	0.2°
C5	C6	C1	C2	0.1°	0.5°
C5	C6	C1	F8	179.8°	179.8°
C6	C5	C4	H4	180.0°	179.7°
C5	C6	C1	H1	180.0°	179.7°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C2	H2	179.9°	179.9°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C6	0.2°	0.2°
C2	C3	C4	H4	179.9°	180.0°
C3	C2	C1	H1	179.9°	179.9°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	F8	179.9°	179.7°
C1	C2	C3	H3	179.8°	180.0°
C6	C1	C2	H2	179.9°	179.8°
F8	C6	C1	H1	0.1°	0.2°
H261	C26	H262	H263	120.0°	119.9°
H24	C24	C23	H23	0.5°	0.0°
H23	C23	C22	H22	0.9°	0.1°
H22	C22	C21	H21	1.9°	0.1°
H16	C16	C17	H171	69.4°	174.8°
H16	C16	C17	H172	171.6°	65.3°
H16	C16	N15	H15	148.7°	144.3°
H4	C4	C3	H3	0.1°	0.0°
H3	C3	C2	H2	0.2°	0.1°
H2	C2	C1	H1	0.1°	0.0°

Release date:	2012-09-21
Definition date:	2012-06-22
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4AZ0