3JE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C6	P7	sing	1.81Å	1.74Å
C19	C18	doub	1.38Å	1.39Å	Aromatic
C19	C14	sing	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C8	sing	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
P7	C14	sing	1.81Å	1.75Å
P7	C8	sing	1.81Å	1.74Å
P7	C20	sing	1.81Å	1.64Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C20	C21	trip	1.17Å	1.18Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C21	C22	sing	1.43Å	1.28Å
C9	C10	sing	1.38Å	1.39Å	Aromatic
C27	C22	doub	1.40Å	1.38Å	Aromatic
C27	C26	sing	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.39Å	1.40Å	Aromatic
C26	C25	doub	1.38Å	1.39Å	Aromatic
C23	C24	doub	1.38Å	1.39Å	Aromatic
C25	C24	sing	1.38Å	1.39Å	Aromatic
C27	H1	sing	1.08Å	1.08Å
C26	H2	sing	1.08Å	1.08Å
C25	H3	sing	1.08Å	1.08Å
C24	H4	sing	1.08Å	1.08Å
C23	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C13	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C11	H18	sing	1.08Å	1.08Å
C10	H19	sing	1.08Å	1.08Å
C9	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	119.4°	120.0°
C3	C2	C1	120.5°	120.0°
C2	C3	H8	120.3°	120.0°
C3	C2	H9	119.7°	120.0°
C3	C4	C5	120.1°	120.0°
C3	C4	H7	119.9°	120.0°
C4	C3	H8	120.3°	120.0°
C2	C1	C6	120.0°	120.0°
C1	C2	H9	119.8°	120.0°
C2	C1	H10	120.0°	120.0°
C4	C5	C6	120.3°	120.0°
C4	C5	H6	119.8°	120.0°
C5	C4	H7	119.9°	120.0°
C1	C6	C5	119.5°	120.0°
C1	C6	P7	120.9°	120.0°
C6	C1	H10	120.0°	120.0°
C5	C6	P7	119.6°	120.0°
C6	C5	H6	119.8°	120.0°
C6	P7	C14	112.8°	109.5°
C6	P7	C8	109.0°	109.5°
C6	P7	C20	109.4°	109.5°
C18	C19	C14	119.1°	120.0°
C19	C18	C17	120.1°	120.0°
C18	C19	H11	120.4°	120.0°
C19	C18	H12	120.0°	119.9°
C19	C14	P7	121.1°	120.0°
C19	C14	C15	120.9°	120.0°
C14	C19	H11	120.5°	120.0°
C12	C13	C8	120.2°	120.0°
C13	C12	C11	120.1°	120.0°
C12	C13	H16	119.9°	120.0°
C13	C12	H17	119.9°	120.0°
C13	C8	P7	119.8°	120.0°
C13	C8	C9	119.7°	120.0°
C8	C13	H16	119.9°	120.0°
C18	C17	C16	120.6°	120.0°
C17	C18	H12	119.9°	120.0°
C18	C17	H13	119.7°	120.0°
C12	C11	C10	119.8°	120.0°
C11	C12	H17	119.9°	120.0°
C12	C11	H18	120.1°	120.0°
C14	P7	C8	110.8°	109.5°
C14	P7	C20	107.4°	109.4°
P7	C14	C15	118.1°	120.0°
C8	P7	C20	107.3°	109.5°
P7	C8	C9	120.4°	120.0°
P7	C20	C21	172.7°	179.9°
C14	C15	C16	120.0°	120.0°
C14	C15	H15	120.0°	120.0°
C17	C16	C15	119.4°	120.0°
C16	C17	H13	119.7°	119.9°
C17	C16	H14	120.3°	120.0°
C8	C9	C10	120.1°	120.0°
C8	C9	H20	120.0°	120.0°
C15	C16	H14	120.3°	120.0°
C16	C15	H15	120.0°	120.0°
C20	C21	C22	174.2°	179.9°
C11	C10	C9	120.0°	120.0°
C10	C11	H18	120.1°	120.0°
C11	C10	H19	120.0°	120.0°
C21	C22	C27	120.1°	120.1°
C21	C22	C23	119.5°	120.1°
C9	C10	H19	120.0°	120.0°
C10	C9	H20	119.9°	120.0°
C22	C27	C26	120.1°	119.8°
C27	C22	C23	120.4°	119.8°
C22	C27	H1	120.0°	120.1°
C27	C26	C25	119.8°	120.2°
C26	C27	H1	120.0°	120.1°
C27	C26	H2	120.1°	119.9°
C22	C23	C24	119.3°	119.8°
C22	C23	H5	120.4°	120.1°
C26	C25	C24	120.2°	120.3°
C25	C26	H2	120.1°	119.9°
C26	C25	H3	119.9°	119.9°
C23	C24	C25	120.3°	120.2°
C23	C24	H4	119.9°	119.9°
C24	C23	H5	120.4°	120.1°
C24	C25	H3	119.9°	119.8°
C25	C24	H4	119.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H8	180.0°	179.6°
C3	C2	C1	H9	180.0°	179.6°
C2	C3	C4	C5	0.1°	0.1°
C3	C2	C1	C6	0.4°	0.6°
C2	C3	C4	H7	179.9°	180.0°
C3	C2	C1	H10	179.6°	180.0°
C4	C3	C2	C1	0.1°	0.3°
C3	C4	C5	H7	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C5	H6	179.7°	180.0°
C4	C3	C2	H9	179.9°	180.0°
C2	C1	C6	H10	180.0°	179.4°
C2	C1	C6	C5	0.6°	0.6°
C2	C1	C6	P7	179.7°	179.7°
C1	C2	C3	H8	179.9°	180.0°
C4	C5	C6	C1	0.6°	0.3°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C6	P7	179.7°	180.0°
C5	C4	C3	H8	180.0°	179.7°
C1	C6	C5	P7	179.1°	179.7°
C1	C6	P7	C14	38.9°	86.0°
C1	C6	P7	C8	84.7°	154.0°
C1	C6	P7	C20	158.2°	34.0°
C1	C6	C5	H6	179.4°	179.7°
C6	C1	C2	H9	179.6°	179.7°
C5	C6	P7	C14	142.1°	94.3°
C5	C6	P7	C8	94.4°	25.7°
C5	C6	P7	C20	22.7°	145.7°
C6	C5	C4	H7	179.7°	180.0°
C5	C6	C1	H10	179.4°	180.0°
C6	P7	C14	C19	69.5°	156.7°
C6	P7	C8	C13	38.3°	90.3°
C6	P7	C14	C8	122.5°	120.0°
C6	P7	C14	C20	120.5°	120.0°
C6	P7	C8	C20	118.4°	120.1°
C6	P7	C14	C15	111.1°	23.0°
C6	P7	C8	C9	141.4°	90.0°
C6	P7	C20	C21	46.8°	57.0°
P7	C6	C5	H6	0.3°	0.0°
P7	C6	C1	H10	0.3°	0.3°
C18	C19	C14	H11	180.0°	179.9°
C19	C18	C17	H12	180.0°	180.0°
C18	C19	C14	P7	179.9°	180.0°
C18	C19	C14	C15	0.5°	0.3°
C19	C18	C17	C16	0.1°	0.0°
C19	C18	C17	H13	179.9°	180.0°
C14	C19	C18	C17	0.4°	0.1°
C19	C14	P7	C15	179.4°	179.7°
C19	C14	P7	C8	53.0°	36.7°
C19	C14	P7	C20	170.0°	83.3°
C19	C14	C15	C16	0.4°	0.5°
C14	C19	C18	H12	179.6°	179.9°
C19	C14	C15	H15	179.5°	179.7°
C12	C13	C8	H16	180.0°	180.0°
C13	C12	C11	H17	180.0°	179.9°
C12	C13	C8	P7	179.7°	180.0°
C12	C13	C8	C9	0.1°	0.3°
C13	C12	C11	C10	0.1°	0.1°
C13	C12	C11	H18	179.9°	180.0°
C8	C13	C12	C11	0.1°	0.0°
C13	C8	P7	C14	86.4°	29.7°
C13	C8	P7	C9	179.6°	179.7°
C13	C8	P7	C20	156.6°	149.7°
C13	C8	C9	C10	0.2°	0.5°
C8	C13	C12	H17	179.9°	179.9°
C13	C8	C9	H20	179.8°	179.7°
C18	C17	C16	H13	180.0°	179.9°
C18	C17	C16	C15	0.0°	0.1°
C17	C18	C19	H11	179.6°	179.9°
C18	C17	C16	H14	179.9°	180.0°
C12	C11	C10	H18	180.0°	179.9°
C12	C11	C10	C9	0.0°	0.1°
C11	C12	C13	H16	179.9°	180.0°
C12	C11	C10	H19	180.0°	180.0°
C14	P7	C8	C20	117.0°	119.9°
C14	P7	C8	C9	93.9°	150.0°
P7	C14	C15	C16	179.9°	179.8°
C14	P7	C20	C21	75.8°	177.0°
P7	C14	C19	H11	0.1°	0.1°
P7	C14	C15	H15	0.1°	0.0°
C8	P7	C14	C15	126.4°	143.0°
C8	P7	C20	C21	165.0°	63.0°
P7	C8	C9	C10	179.8°	179.8°
P7	C8	C13	H16	0.3°	0.0°
P7	C8	C9	H20	0.2°	0.0°
C20	P7	C14	C15	9.4°	97.0°
C20	P7	C8	C9	23.0°	30.0°
P7	C20	C21	C22	179.9°	135.9°
C14	C15	C16	C17	0.2°	0.4°
C14	C15	C16	H15	180.0°	179.8°
C15	C14	C19	H11	179.5°	179.8°
C14	C15	C16	H14	179.8°	179.8°
C17	C16	C15	H14	180.0°	179.9°
C16	C17	C18	H12	179.9°	180.0°
C17	C16	C15	H15	179.8°	179.8°
C8	C9	C10	C11	0.2°	0.4°
C8	C9	C10	H20	180.0°	179.8°
C9	C8	C13	H16	179.9°	179.7°
C8	C9	C10	H19	179.8°	179.7°
C15	C16	C17	H13	180.0°	179.8°
C20	C21	C22	C27	179.1°	139.0°
C20	C21	C22	C23	0.7°	41.1°
C11	C10	C9	H19	180.0°	179.9°
C10	C11	C12	H17	179.9°	180.0°
C11	C10	C9	H20	179.8°	179.8°
C21	C22	C27	C23	179.7°	180.0°
C21	C22	C27	C26	179.6°	179.9°
C21	C22	C23	C24	179.7°	179.9°
C21	C22	C27	H1	0.4°	0.2°
C21	C22	C23	H5	0.3°	0.1°
C9	C10	C11	H18	180.0°	179.8°
C22	C27	C26	H1	180.0°	179.7°
C22	C27	C26	C25	0.2°	0.0°
C27	C22	C23	C24	0.1°	0.0°
C22	C27	C26	H2	179.8°	180.0°
C27	C22	C23	H5	179.9°	179.9°
C26	C27	C22	C23	0.2°	0.0°
C27	C26	C25	H2	180.0°	180.0°
C27	C26	C25	C24	0.1°	0.0°
C27	C26	C25	H3	180.0°	180.0°
C22	C23	C24	H5	180.0°	180.0°
C22	C23	C24	C25	0.0°	0.0°
C23	C22	C27	H1	179.8°	179.7°
C22	C23	C24	H4	180.0°	180.0°
C26	C25	C24	C23	0.0°	0.0°
C26	C25	C24	H3	180.0°	180.0°
C25	C26	C27	H1	179.9°	179.7°
C26	C25	C24	H4	179.9°	180.0°
C23	C24	C25	H4	180.0°	180.0°
C23	C24	C25	H3	179.9°	180.0°
C24	C25	C26	H2	180.0°	180.0°
C25	C24	C23	H5	179.9°	179.9°
H1	C27	C26	H2	0.1°	0.3°
H2	C26	C25	H3	0.0°	0.0°
H3	C25	C24	H4	0.1°	0.0°
H4	C24	C23	H5	0.1°	0.0°
H6	C5	C4	H7	0.3°	0.0°
H7	C4	C3	H8	0.0°	0.3°
H8	C3	C2	H9	0.1°	0.4°
H9	C2	C1	H10	0.4°	0.3°
H11	C19	C18	H12	0.3°	0.0°
H12	C18	C17	H13	0.1°	0.0°
H13	C17	C16	H14	0.1°	0.1°
H14	C16	C15	H15	0.2°	0.1°
H16	C13	C12	H17	0.1°	0.1°
H17	C12	C11	H18	0.1°	0.0°
H18	C11	C10	H19	0.0°	0.0°
H19	C10	C9	H20	0.2°	0.0°

Release date:	2014-09-10
Definition date:	2014-08-27
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4R5G