576

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	sing	1.43Å	1.42Å
C2	C17	sing	1.53Å	1.55Å
C2	C3	sing	1.53Å	1.54Å
C17	C18	sing	1.51Å	1.55Å
C18	O20	doub	1.21Å	1.22Å
C18	O19	sing	1.34Å	1.23Å
C3	C4	sing	1.53Å	1.53Å
C4	C5	sing	1.51Å	1.52Å
C5	C6	sing	1.38Å	1.41Å	Aromatic
C5	C10	doub	1.38Å	1.42Å	Aromatic
C6	C7	doub	1.38Å	1.41Å	Aromatic
C7	C1	sing	1.51Å	1.53Å
C7	C8	sing	1.39Å	1.39Å	Aromatic
C1	C16	sing	1.51Å	1.54Å
C16	C15	sing	1.38Å	1.43Å	Aromatic
C16	C11	doub	1.39Å	1.40Å	Aromatic
C15	C14	doub	1.38Å	1.42Å	Aromatic
C14	C13	sing	1.38Å	1.43Å	Aromatic
C13	C12	doub	1.38Å	1.43Å	Aromatic
C12	C11	sing	1.40Å	1.41Å	Aromatic
C11	C8	sing	1.48Å	1.48Å	Aromatic
C8	C9	doub	1.40Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.41Å	Aromatic
O1	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
O19	H19	sing	0.97Å	0.95Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C17	111.1°	109.5°
O1	C2	C3	109.6°	109.5°
C2	O1	H1	109.5°	114.0°
O1	C2	H2	111.8°	109.5°
C17	C2	C3	117.9°	109.4°
C2	C17	C18	117.1°	109.4°
C17	C2	H2	102.1°	109.4°
C2	C17	H171	107.0°	109.5°
C2	C17	H172	105.2°	109.5°
C2	C3	C4	111.1°	109.4°
C3	C2	H2	103.9°	109.5°
C2	C3	H31C	108.9°	109.5°
C2	C3	H32C	108.5°	109.5°
C17	C18	O20	119.7°	120.0°
C17	C18	O19	121.8°	120.0°
C18	C17	H171	107.0°	109.5°
C18	C17	H172	105.2°	109.5°
O20	C18	O19	118.5°	120.0°
C18	O19	H19	109.5°	117.0°
C3	C4	C5	116.4°	109.5°
C4	C3	H31C	108.9°	109.4°
C4	C3	H32C	108.6°	109.5°
C3	C4	H41C	107.2°	109.5°
C3	C4	H42C	105.6°	109.5°
C4	C5	C6	119.3°	120.0°
C4	C5	C10	121.2°	119.9°
C5	C4	H41C	107.2°	109.5°
C5	C4	H42C	105.6°	109.5°
C6	C5	C10	119.5°	120.1°
C5	C6	C7	118.8°	120.1°
C5	C6	H6	120.6°	120.0°
C5	C10	C9	121.1°	120.2°
C5	C10	H10	119.4°	119.9°
C6	C7	C1	128.1°	132.2°
C6	C7	C8	121.4°	120.3°
C7	C6	H6	120.6°	120.0°
C1	C7	C8	110.4°	107.5°
C7	C1	C16	101.4°	106.0°
C7	C1	H11C	112.3°	110.1°
C7	C1	H12C	114.0°	110.1°
C7	C8	C11	109.5°	109.5°
C7	C8	C9	120.6°	119.3°
C1	C16	C15	127.7°	132.1°
C1	C16	C11	110.7°	107.6°
C16	C1	H11C	112.3°	110.2°
C16	C1	H12C	113.9°	110.1°
C15	C16	C11	121.6°	120.3°
C16	C15	C14	118.8°	120.0°
C16	C15	H15	120.6°	120.0°
C16	C11	C12	120.2°	119.3°
C16	C11	C8	108.0°	109.5°
C15	C14	C13	119.2°	120.1°
C14	C15	H15	120.6°	120.0°
C15	C14	H14	120.4°	120.0°
C14	C13	C12	121.1°	120.2°
C13	C14	H14	120.4°	119.9°
C14	C13	H13	119.5°	119.9°
C13	C12	C11	119.0°	120.0°
C12	C13	H13	119.4°	119.9°
C13	C12	H12	120.4°	120.0°
C12	C11	C8	131.8°	131.2°
C11	C12	H12	120.5°	120.0°
C11	C8	C9	129.8°	131.2°
C8	C9	C10	118.6°	120.0°
C8	C9	H9	120.7°	120.0°
C9	C10	H10	119.4°	119.9°
C10	C9	H9	120.7°	120.0°
H171	C17	H172	115.7°	109.5°
H31C	C3	H32C	110.8°	109.5°
H41C	C4	H42C	115.1°	109.4°
H11C	C1	H12C	103.4°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C17	C3	127.7°	120.0°
O1	C2	C17	H2	119.3°	120.0°
O1	C2	C3	H2	119.6°	120.0°
O1	C2	C17	C18	157.9°	65.0°
O1	C2	C3	C4	86.6°	65.0°
O1	C2	C17	H171	37.8°	175.0°
O1	C2	C17	H172	85.7°	55.0°
O1	C2	C3	H31C	33.4°	55.0°
O1	C2	C3	H32C	154.1°	175.0°
C17	C2	C3	H2	112.0°	120.0°
C2	C17	C18	H171	120.0°	120.0°
C2	C17	C18	H172	116.4°	120.0°
C2	C17	C18	O20	107.0°	0.0°
C2	C17	C18	O19	72.3°	180.0°
C17	C2	C3	C4	145.0°	175.0°
C17	C2	O1	H1	156.5°	60.0°
C2	C17	H171	H172	116.8°	120.0°
C17	C2	C3	H31C	95.0°	65.0°
C17	C2	C3	H32C	25.7°	55.0°
C3	C2	C17	C18	30.2°	175.0°
C2	C3	C4	H31C	120.0°	120.0°
C2	C3	C4	H32C	119.3°	120.0°
C2	C3	C4	C5	173.0°	180.0°
C3	C2	O1	H1	24.5°	60.0°
C3	C2	C17	H171	89.8°	55.0°
C3	C2	C17	H172	146.6°	65.0°
C2	C3	H31C	H32C	119.3°	120.1°
C2	C3	C4	H41C	53.0°	60.0°
C2	C3	C4	H42C	70.2°	59.9°
C17	C18	O20	O19	179.3°	179.9°
C18	C17	C2	H2	82.8°	55.0°
C18	C17	H171	H172	116.9°	120.0°
C17	C18	O19	H19	179.3°	180.0°
O20	C18	C17	H171	13.0°	120.0°
O20	C18	C17	H172	136.5°	120.0°
O20	C18	O19	H19	0.0°	0.1°
O19	C18	C17	H171	167.7°	60.1°
O19	C18	C17	H172	44.2°	60.0°
C3	C4	C5	H41C	120.0°	120.0°
C3	C4	C5	H42C	116.8°	120.0°
C3	C4	C5	C6	177.1°	90.0°
C3	C4	C5	C10	2.9°	90.2°
C4	C3	C2	H2	32.9°	55.1°
C4	C3	H31C	H32C	119.3°	120.0°
C3	C4	H41C	H42C	117.2°	120.0°
C4	C5	C6	C10	179.9°	179.8°
C4	C5	C6	C7	179.9°	180.0°
C4	C5	C10	C9	179.8°	179.8°
C5	C4	C3	H31C	67.0°	60.0°
C5	C4	C3	H32C	53.7°	60.0°
C5	C4	H41C	H42C	117.1°	120.0°
C4	C5	C6	H6	0.1°	0.0°
C4	C5	C10	H10	0.2°	0.1°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C1	179.4°	180.0°
C5	C6	C7	C8	0.3°	0.1°
C6	C5	C10	C9	0.2°	0.4°
C6	C5	C4	H41C	57.2°	30.0°
C6	C5	C4	H42C	66.0°	150.0°
C6	C5	C10	H10	179.8°	179.7°
C10	C5	C6	C7	0.1°	0.3°
C5	C10	C9	C8	0.1°	0.4°
C5	C10	C9	H10	180.0°	179.8°
C10	C5	C4	H41C	122.9°	149.8°
C10	C5	C4	H42C	113.9°	29.8°
C10	C5	C6	H6	179.9°	179.8°
C5	C10	C9	H9	179.9°	179.8°
C6	C7	C1	C8	179.7°	180.0°
C6	C7	C1	C16	179.9°	180.0°
C6	C7	C8	C11	179.3°	180.0°
C6	C7	C8	C9	0.6°	0.0°
C6	C7	C1	H11C	60.1°	60.8°
C6	C7	C1	H12C	57.0°	60.9°
C7	C1	C16	H11C	120.0°	119.2°
C7	C1	C16	H12C	122.9°	119.1°
C7	C1	C16	C15	179.9°	180.0°
C7	C1	C16	C11	0.7°	0.0°
C1	C7	C8	C11	0.4°	0.0°
C1	C7	C8	C9	179.1°	180.0°
C1	C7	C6	H6	0.6°	0.0°
C7	C1	H11C	H12C	123.3°	121.7°
C8	C7	C1	C16	0.2°	0.0°
C7	C8	C11	C16	0.8°	0.0°
C7	C8	C11	C12	179.2°	180.0°
C7	C8	C11	C9	178.5°	179.9°
C7	C8	C9	C10	0.5°	0.2°
C8	C7	C6	H6	179.7°	180.0°
C8	C7	C1	H11C	120.2°	119.2°
C8	C7	C1	H12C	122.7°	119.1°
C7	C8	C9	H9	179.5°	180.0°
C1	C16	C15	C11	179.1°	180.0°
C1	C16	C15	C14	179.4°	180.0°
C1	C16	C11	C12	179.1°	180.0°
C1	C16	C11	C8	1.0°	0.0°
C16	C1	H11C	H12C	123.3°	121.7°
C1	C16	C15	H15	0.6°	0.0°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.3°	0.0°
C15	C16	C11	C12	0.2°	0.0°
C15	C16	C11	C8	179.8°	180.0°
C15	C16	C1	H11C	60.1°	60.8°
C15	C16	C1	H12C	57.0°	60.9°
C16	C15	C14	H14	179.7°	180.0°
C11	C16	C15	C14	0.3°	0.0°
C16	C11	C12	C13	0.6°	0.0°
C16	C11	C12	C8	179.9°	180.0°
C16	C11	C8	C9	179.4°	180.0°
C11	C16	C1	H11C	120.7°	119.2°
C11	C16	C1	H12C	122.2°	119.1°
C11	C16	C15	H15	179.7°	180.0°
C16	C11	C12	H12	179.4°	180.0°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	C12	0.1°	0.1°
C15	C14	C13	H13	179.9°	179.9°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C11	0.6°	0.1°
C13	C14	C15	H15	179.7°	180.0°
C14	C13	C12	H12	179.5°	180.0°
C13	C12	C11	H12	180.0°	180.0°
C13	C12	C11	C8	179.4°	179.9°
C12	C13	C14	H14	179.9°	179.9°
C12	C11	C8	C9	0.7°	0.1°
C11	C12	C13	H13	179.5°	179.9°
C11	C8	C9	C10	178.9°	179.9°
C8	C11	C12	H12	0.6°	0.0°
C11	C8	C9	H9	1.1°	0.1°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	H10	179.9°	179.7°
H1	O1	C2	H2	90.1°	179.9°
H2	C2	C17	H171	157.1°	65.0°
H2	C2	C17	H172	33.6°	175.0°
H2	C2	C3	H31C	152.9°	175.0°
H2	C2	C3	H32C	86.3°	64.9°
H31C	C3	C4	H41C	173.0°	180.0°
H31C	C3	C4	H42C	49.8°	60.0°
H32C	C3	C4	H41C	66.3°	60.0°
H32C	C3	C4	H42C	170.5°	179.9°
H10	C10	C9	H9	0.1°	0.1°
H15	C15	C14	H14	0.3°	0.0°
H14	C14	C13	H13	0.1°	0.1°
H13	C13	C12	H12	0.5°	0.1°

Definition date:	2009-07-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WOA