55E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C2	doub	1.22Å	1.25Å
N4	C2	sing	1.34Å	1.35Å
C2	N1	sing	1.34Å	1.35Å
N4	C5	doub	1.31Å	1.35Å
C6	C5	sing	1.47Å	1.48Å
C5	C7	sing	1.52Å	1.38Å
C15	C6	doub	1.40Å	1.39Å	Aromatic
C6	C21	sing	1.40Å	1.39Å	Aromatic
C19	C21	doub	1.37Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C17	C19	sing	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.51Å	1.51Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C20	H20B	sing	1.09Å	1.10Å
C16	C17	doub	1.39Å	1.39Å	Aromatic
O18	C17	sing	1.36Å	1.36Å
O18	HO18	sing	0.97Å	0.95Å
C16	C15	sing	1.37Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C7	C8	sing	1.52Å	1.39Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
N1	C8	doub	1.31Å	1.35Å
C8	C9	sing	1.47Å	1.49Å
C9	C10	doub	1.40Å	1.39Å	Aromatic
C9	C14	sing	1.40Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	C12	sing	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C2	N4	118.9°	117.6°
O3	C2	N1	120.5°	117.6°
N4	C2	N1	120.6°	124.8°
C2	N4	C5	120.7°	122.0°
C2	N1	C8	120.3°	122.1°
N4	C5	C6	119.9°	121.3°
N4	C5	C7	119.8°	117.4°
C6	C5	C7	120.2°	121.3°
C5	C6	C15	118.7°	120.1°
C5	C6	C21	121.0°	120.1°
C5	C7	C8	119.0°	116.2°
C5	C7	H7	106.4°	108.2°
C5	C7	H7A	104.2°	108.1°
C15	C6	C21	120.2°	119.7°
C6	C15	C16	119.8°	119.9°
C6	C15	H15	120.1°	120.0°
C6	C21	C19	119.9°	119.9°
C6	C21	H21	120.0°	120.1°
C19	C21	H21	120.0°	120.1°
C21	C19	C17	119.9°	120.1°
C21	C19	C20	120.2°	119.9°
C17	C19	C20	119.9°	119.9°
C19	C17	C16	120.0°	120.2°
C19	C17	O18	120.8°	119.9°
C19	C20	H20	109.5°	109.5°
C19	C20	H20A	109.4°	109.4°
C19	C20	H20B	109.5°	109.5°
H20	C20	H20A	109.5°	109.5°
H20	C20	H20B	109.5°	109.5°
H20A	C20	H20B	109.5°	109.5°
C16	C17	O18	119.1°	119.9°
C17	C16	C15	120.2°	120.2°
C17	C16	H16	119.9°	119.9°
C17	O18	HO18	109.5°	114.1°
C15	C16	H16	119.9°	120.0°
C16	C15	H15	120.1°	120.1°
C8	C7	H7	106.4°	108.2°
C8	C7	H7A	104.2°	108.1°
C7	C8	N1	119.6°	117.4°
C7	C8	C9	119.0°	121.3°
H7	C7	H7A	117.2°	107.8°
N1	C8	C9	121.4°	121.3°
C8	C9	C10	119.6°	120.2°
C8	C9	C14	120.7°	120.2°
C10	C9	C14	119.6°	119.6°
C9	C10	C11	120.5°	119.8°
C9	C10	H10	119.8°	120.1°
C9	C14	C13	119.8°	119.8°
C9	C14	H14	120.1°	120.1°
C13	C14	H14	120.1°	120.2°
C14	C13	C12	120.6°	120.2°
C14	C13	H13	119.7°	119.8°
C12	C13	H13	119.7°	119.9°
C13	C12	C11	119.5°	120.4°
C13	C12	H12	120.3°	119.8°
C11	C12	H12	120.3°	119.8°
C12	C11	C10	120.0°	120.2°
C12	C11	H11	120.0°	119.9°
C10	C11	H11	120.0°	119.9°
C11	C10	H10	119.7°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C2	N4	N1	179.9°	179.7°
O3	C2	N4	C5	179.5°	180.0°
O3	C2	N1	C8	180.0°	179.7°
C2	N4	C5	C6	178.2°	180.0°
C2	N4	C5	C7	1.4°	0.0°
N4	C2	N1	C8	0.1°	0.5°
N1	C2	N4	C5	0.6°	0.2°
C2	N1	C8	C7	0.4°	0.5°
C2	N1	C8	C9	179.4°	179.7°
N4	C5	C6	C7	176.7°	180.0°
N4	C5	C6	C15	8.1°	179.7°
N4	C5	C6	C21	175.4°	0.0°
N4	C5	C7	C8	1.8°	0.1°
N4	C5	C7	H7	121.8°	121.8°
N4	C5	C7	H7A	113.7°	121.8°
C5	C6	C15	C21	176.5°	179.7°
C5	C6	C21	C19	178.1°	180.0°
C5	C6	C21	H21	1.9°	0.0°
C5	C6	C15	C16	178.1°	179.8°
C5	C6	C15	H15	1.8°	0.3°
C6	C5	C7	C8	178.5°	180.0°
C6	C5	C7	H7	61.5°	58.2°
C6	C5	C7	H7A	63.0°	58.3°
C7	C5	C6	C15	168.6°	0.3°
C7	C5	C6	C21	7.9°	180.0°
C5	C7	C8	H7	120.0°	121.8°
C5	C7	C8	H7A	115.4°	121.7°
C5	C7	H7	H7A	116.1°	116.7°
C5	C7	C8	N1	1.2°	0.2°
C5	C7	C8	C9	179.7°	180.0°
C15	C6	C21	C19	1.7°	0.3°
C15	C6	C21	H21	178.3°	179.7°
C6	C15	C16	C17	0.6°	0.5°
C6	C15	C16	H15	180.0°	179.5°
C6	C15	C16	H16	179.4°	179.7°
C6	C21	C19	H21	180.0°	180.0°
C6	C21	C19	C17	0.7°	0.0°
C6	C21	C19	C20	179.1°	180.0°
C21	C6	C15	C16	1.6°	0.5°
C21	C6	C15	H15	178.4°	180.0°
C21	C19	C17	C20	179.9°	180.0°
C21	C19	C20	H20	150.3°	90.0°
C21	C19	C20	H20A	89.7°	150.0°
C21	C19	C20	H20B	30.3°	30.0°
C21	C19	C17	C16	0.3°	0.0°
C21	C19	C17	O18	179.9°	180.0°
H21	C21	C19	C17	179.3°	180.0°
H21	C21	C19	C20	0.8°	0.0°
C17	C19	C20	H20	29.6°	90.0°
C17	C19	C20	H20A	90.4°	30.0°
C17	C19	C20	H20B	149.6°	150.0°
C19	C17	C16	O18	179.9°	179.9°
C19	C17	O18	HO18	157.5°	90.0°
C19	C17	C16	C15	0.3°	0.2°
C19	C17	C16	H16	179.7°	180.0°
C19	C20	H20	H20A	120.0°	120.0°
C19	C20	H20	H20B	120.0°	120.0°
C19	C20	H20A	H20B	120.0°	120.0°
C20	C19	C17	C16	179.8°	179.9°
C20	C19	C17	O18	0.0°	0.0°
H20	C20	H20A	H20B	120.0°	120.0°
C16	C17	O18	HO18	22.3°	89.9°
C17	C16	C15	H16	180.0°	179.8°
C17	C16	C15	H15	179.4°	180.0°
O18	C17	C16	C15	179.8°	179.7°
O18	C17	C16	H16	0.2°	0.1°
H16	C16	C15	H15	0.6°	0.2°
C8	C7	H7	H7A	116.1°	116.7°
C7	C8	N1	C9	179.0°	179.8°
C7	C8	C9	C10	119.1°	180.0°
C7	C8	C9	C14	59.6°	0.3°
H7	C7	C8	N1	121.2°	122.0°
H7	C7	C8	C9	59.7°	58.2°
H7A	C7	C8	N1	114.2°	121.5°
H7A	C7	C8	C9	64.8°	58.3°
N1	C8	C9	C10	59.9°	0.3°
N1	C8	C9	C14	121.5°	179.4°
C8	C9	C10	C14	178.6°	179.7°
C8	C9	C14	C13	179.5°	180.0°
C8	C9	C14	H14	0.6°	0.1°
C8	C9	C10	C11	179.5°	179.7°
C8	C9	C10	H10	0.5°	0.1°
C10	C9	C14	C13	0.9°	0.3°
C10	C9	C14	H14	179.2°	179.8°
C9	C10	C11	C12	0.5°	0.6°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	H11	179.5°	179.8°
C9	C14	C13	H14	180.0°	179.9°
C9	C14	C13	C12	0.6°	0.0°
C9	C14	C13	H13	179.5°	179.9°
C14	C9	C10	C11	0.8°	0.6°
C14	C9	C10	H10	179.1°	179.7°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C11	0.3°	0.0°
C14	C13	C12	H12	179.7°	180.0°
H14	C14	C13	C12	179.5°	179.9°
H14	C14	C13	H13	0.5°	0.0°
C13	C12	C11	H12	180.0°	180.0°
C13	C12	C11	C10	0.2°	0.3°
C13	C12	C11	H11	179.8°	180.0°
H13	C13	C12	C11	179.8°	179.9°
H13	C13	C12	H12	0.2°	0.1°
C12	C11	C10	H11	180.0°	179.7°
C12	C11	C10	H10	179.5°	179.7°
H12	C12	C11	C10	179.8°	179.7°
H12	C12	C11	H11	0.2°	0.0°
H11	C11	C10	H10	0.5°	0.0°

Definition date:	2008-06-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3DCV