VII

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	1.38Å	1.39Å	Aromatic
C17	C12	sing	1.40Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	C15	sing	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	C14	doub	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C14	C13	sing	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	C12	doub	1.40Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	C10	sing	1.47Å	1.49Å	Aromatic
C10	O11	sing	1.34Å	1.39Å	Aromatic
C10	C9	doub	1.39Å	1.48Å	Aromatic
O11	C7	sing	1.34Å	1.37Å	Aromatic
C9	C18	sing	1.47Å	1.48Å
C9	C8	sing	1.48Å	1.47Å	Aromatic
C18	O22	doub	1.22Å	1.25Å
C18	O23	sing	1.35Å	1.26Å
O23	HO23	sing	0.97Å	0.95Å
C8	C19	sing	1.47Å	1.48Å
C8	C7	doub	1.39Å	1.48Å	Aromatic
C19	O20	doub	1.22Å	1.25Å
C19	O21	sing	1.35Å	1.24Å
O21	HO21	sing	0.97Å	0.95Å
C7	C1	sing	1.47Å	1.50Å	Aromatic
C1	C6	doub	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.40Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C4	C3	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C3	C2	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C12	120.2°	119.8°
C16	C17	H17	119.9°	120.1°
C17	C16	C15	119.6°	120.2°
C17	C16	H16	120.2°	119.9°
C12	C17	H17	119.9°	120.1°
C17	C12	C13	120.4°	119.7°
C17	C12	C10	116.7°	120.1°
C15	C16	H16	120.2°	119.9°
C16	C15	C14	120.2°	120.3°
C16	C15	H15	119.9°	119.9°
C14	C15	H15	119.9°	119.8°
C15	C14	C13	120.7°	120.1°
C15	C14	H14	119.6°	120.0°
C13	C14	H14	119.7°	119.9°
C14	C13	C12	118.9°	119.9°
C14	C13	H13	120.6°	120.1°
C12	C13	H13	120.6°	120.0°
C13	C12	C10	122.9°	120.2°
C12	C10	O11	122.6°	125.6°
C12	C10	C9	131.2°	125.6°
O11	C10	C9	106.1°	108.8°
C10	O11	C7	114.3°	111.4°
C10	C9	C18	128.7°	127.3°
C10	C9	C8	106.1°	105.5°
O11	C7	C8	106.1°	108.8°
O11	C7	C1	121.9°	125.6°
C18	C9	C8	125.2°	127.2°
C9	C18	O22	120.8°	120.0°
C9	C18	O23	118.0°	120.0°
C9	C8	C19	124.8°	127.3°
C9	C8	C7	107.3°	105.4°
O22	C18	O23	121.2°	120.0°
C18	O23	HO23	109.5°	120.0°
C19	C8	C7	127.8°	127.3°
C8	C19	O20	118.2°	120.1°
C8	C19	O21	119.8°	120.0°
C8	C7	C1	131.8°	125.6°
O20	C19	O21	122.0°	119.9°
C19	O21	HO21	109.5°	120.0°
C7	C1	C6	119.2°	120.2°
C7	C1	C2	120.2°	120.1°
C6	C1	C2	120.4°	119.7°
C1	C6	C5	120.1°	119.9°
C1	C6	H6	119.9°	120.0°
C1	C2	C3	119.2°	119.9°
C1	C2	H2	120.4°	120.1°
C5	C6	H6	120.0°	120.1°
C6	C5	C4	119.3°	120.1°
C6	C5	H5	120.3°	120.0°
C4	C5	H5	120.3°	119.9°
C5	C4	C3	120.9°	120.4°
C5	C4	H4	119.6°	119.9°
C3	C4	H4	119.6°	119.8°
C4	C3	C2	120.0°	120.1°
C4	C3	H3	120.0°	119.9°
C2	C3	H3	120.0°	120.0°
C3	C2	H2	120.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C12	H17	180.0°	179.4°
C17	C16	C15	H16	180.0°	179.7°
C17	C16	C15	C14	1.1°	0.4°
C17	C16	C15	H15	178.9°	179.7°
C16	C17	C12	C13	0.9°	0.6°
C16	C17	C12	C10	177.4°	179.7°
C12	C17	C16	C15	0.0°	0.6°
C12	C17	C16	H16	180.0°	179.7°
C17	C12	C13	C14	0.8°	0.3°
C17	C12	C13	C10	176.2°	179.7°
C17	C12	C13	H13	179.2°	179.8°
C17	C12	C10	O11	3.1°	140.0°
C17	C12	C10	C9	172.6°	40.0°
H17	C17	C16	C15	180.0°	180.0°
H17	C17	C16	H16	0.0°	0.3°
H17	C17	C12	C13	179.1°	180.0°
H17	C17	C12	C10	2.6°	0.3°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	1.2°	0.1°
C16	C15	C14	H14	178.7°	180.0°
H16	C16	C15	C14	178.9°	179.9°
H16	C16	C15	H15	1.1°	0.0°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	C12	0.3°	0.1°
C15	C14	C13	H13	179.7°	180.0°
H15	C15	C14	C13	178.8°	180.0°
H15	C15	C14	H14	1.2°	0.1°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C10	177.0°	180.0°
H14	C14	C13	C12	179.7°	180.0°
H14	C14	C13	H13	0.3°	0.1°
C13	C12	C10	O11	179.4°	39.7°
C13	C12	C10	C9	3.7°	140.3°
H13	C13	C12	C10	3.0°	0.1°
C12	C10	O11	C9	176.6°	180.0°
C12	C10	O11	C7	178.3°	180.0°
C12	C10	C9	C18	2.1°	0.1°
C12	C10	C9	C8	176.4°	179.8°
O11	C10	C9	C18	178.3°	180.0°
O11	C10	C9	C8	0.1°	0.2°
C10	O11	C7	C8	2.5°	0.2°
C10	O11	C7	C1	178.3°	180.0°
C9	C10	O11	C7	1.7°	0.0°
C10	C9	C18	C8	178.2°	179.7°
C10	C9	C18	O22	99.3°	90.0°
C10	C9	C18	O23	81.0°	90.0°
C10	C9	C8	C19	178.3°	179.9°
C10	C9	C8	C7	1.3°	0.3°
O11	C7	C8	C9	2.3°	0.4°
O11	C7	C8	C19	179.1°	179.9°
O11	C7	C8	C1	175.2°	179.8°
O11	C7	C1	C6	130.9°	40.0°
O11	C7	C1	C2	43.1°	139.7°
C9	C18	O22	O23	179.7°	180.0°
C9	C18	O23	HO23	179.7°	180.0°
C18	C9	C8	C19	3.2°	0.2°
C18	C9	C8	C7	179.8°	179.9°
C8	C9	C18	O22	82.6°	90.3°
C8	C9	C18	O23	97.1°	89.7°
C9	C8	C19	C7	176.3°	179.6°
C9	C8	C19	O20	150.1°	90.4°
C9	C8	C19	O21	29.0°	89.6°
C9	C8	C7	C1	177.5°	179.9°
O22	C18	O23	HO23	0.0°	0.0°
C8	C19	O20	O21	179.1°	180.0°
C8	C19	O21	HO21	179.0°	180.0°
C19	C8	C7	C1	5.7°	0.2°
C7	C8	C19	O20	26.2°	90.0°
C7	C8	C19	O21	154.7°	90.0°
C8	C7	C1	C6	43.7°	140.3°
C8	C7	C1	C2	142.4°	40.0°
O20	C19	O21	HO21	0.0°	0.0°
C7	C1	C6	C2	174.0°	179.7°
C7	C1	C6	C5	178.1°	180.0°
C7	C1	C6	H6	1.9°	0.1°
C7	C1	C2	C3	177.7°	179.7°
C7	C1	C2	H2	2.3°	0.3°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C4	2.4°	0.1°
C1	C6	C5	H5	177.5°	180.0°
C6	C1	C2	C3	3.8°	0.6°
C6	C1	C2	H2	176.2°	180.0°
C2	C1	C6	C5	4.2°	0.2°
C2	C1	C6	H6	175.8°	179.8°
C1	C2	C3	C4	1.7°	0.6°
C1	C2	C3	H2	180.0°	179.4°
C1	C2	C3	H3	178.3°	179.7°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C3	0.4°	0.0°
C6	C5	C4	H4	179.6°	180.0°
H6	C6	C5	C4	177.6°	179.9°
H6	C6	C5	H5	2.4°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.1°	0.3°
C5	C4	C3	H3	180.0°	180.0°
H5	C5	C4	C3	179.6°	179.9°
H5	C5	C4	H4	0.4°	0.1°
C4	C3	C2	H3	180.0°	179.6°
C4	C3	C2	H2	178.3°	179.9°
H4	C4	C3	C2	180.0°	179.7°
H4	C4	C3	H3	0.0°	0.0°
H3	C3	C2	H2	1.7°	0.3°

Definition date:	2006-03-30
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI