5BJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O18	C13	doub	1.22Å	1.22Å
C13	O17	sing	1.35Å	1.34Å
C13	C9	sing	1.47Å	1.47Å
C9	C4	doub	1.36Å	1.34Å	Aromatic
C9	N7	sing	1.38Å	1.31Å	Aromatic
C4	C1	sing	1.41Å	1.51Å	Aromatic
C16	C19	doub	1.36Å	1.40Å	Aromatic
C16	C11	sing	1.39Å	1.40Å	Aromatic
C19	C14	sing	1.41Å	1.41Å	Aromatic
N7	C3	sing	1.38Å	1.35Å	Aromatic
C11	C5	doub	1.39Å	1.41Å	Aromatic
C1	C3	doub	1.41Å	1.39Å	Aromatic
C1	C2	sing	1.41Å	1.41Å	Aromatic
C14	C20	doub	1.40Å	1.41Å	Aromatic
C14	C10	sing	1.42Å	1.43Å	Aromatic
C5	C10	sing	1.42Å	1.43Å	Aromatic
C5	C2	sing	1.48Å	1.50Å
C20	C22	sing	1.36Å	1.40Å	Aromatic
C3	C8	sing	1.39Å	1.40Å	Aromatic
C10	C15	doub	1.40Å	1.42Å	Aromatic
C2	C6	doub	1.39Å	1.42Å	Aromatic
C22	C21	doub	1.39Å	1.40Å	Aromatic
C15	C21	sing	1.36Å	1.40Å	Aromatic
C8	C12	doub	1.38Å	1.41Å	Aromatic
C6	C12	sing	1.39Å	1.42Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C19	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.08Å	1.08Å
C21	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å
N7	H11	sing	0.97Å	1.00Å
C8	H12	sing	1.08Å	1.08Å
O17	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O18	C13	O17	121.5°	120.1°
O18	C13	C9	119.7°	120.0°
O17	C13	C9	118.8°	120.0°
C13	O17	H13	109.5°	116.9°
C13	C9	C4	126.4°	125.5°
C13	C9	N7	123.1°	125.4°
C4	C9	N7	110.5°	109.1°
C9	C4	C1	105.9°	107.7°
C9	C4	H9	127.1°	126.2°
C9	N7	C3	111.6°	108.7°
C9	N7	H11	124.2°	125.7°
C4	C1	C3	103.2°	107.1°
C4	C1	C2	134.8°	133.3°
C1	C4	H9	127.0°	126.1°
C19	C16	C11	119.2°	121.2°
C16	C19	C14	120.8°	120.1°
C19	C16	H4	120.4°	119.4°
C16	C19	H5	119.6°	119.9°
C16	C11	C5	121.5°	120.7°
C16	C11	H1	119.3°	119.7°
C11	C16	H4	120.4°	119.4°
C19	C14	C20	119.4°	121.2°
C19	C14	C10	120.2°	119.5°
C14	C19	H5	119.6°	120.0°
N7	C3	C1	108.9°	107.4°
N7	C3	C8	129.2°	133.0°
C3	N7	H11	124.2°	125.6°
C11	C5	C10	119.7°	119.2°
C11	C5	C2	115.7°	120.4°
C5	C11	H1	119.3°	119.6°
C3	C1	C2	122.0°	119.6°
C1	C3	C8	122.0°	119.6°
C1	C2	C5	121.6°	120.3°
C1	C2	C6	116.3°	119.4°
C20	C14	C10	120.4°	119.3°
C14	C20	C22	120.2°	119.7°
C14	C20	H6	119.9°	120.2°
C14	C10	C5	118.6°	119.3°
C14	C10	C15	117.7°	119.5°
C10	C5	C2	124.6°	120.4°
C5	C10	C15	123.7°	121.2°
C5	C2	C6	122.1°	120.2°
C20	C22	C21	120.0°	120.9°
C22	C20	H6	119.9°	120.1°
C20	C22	H8	120.0°	119.6°
C3	C8	C12	117.1°	120.3°
C3	C8	H12	121.5°	119.8°
C10	C15	C21	121.7°	119.6°
C10	C15	H3	119.2°	120.2°
C2	C6	C12	121.7°	120.3°
C2	C6	H10	119.2°	119.9°
C22	C21	C15	119.9°	121.0°
C22	C21	H7	120.1°	119.5°
C21	C22	H8	120.0°	119.5°
C21	C15	H3	119.1°	120.2°
C15	C21	H7	120.0°	119.5°
C8	C12	C6	120.9°	120.8°
C8	C12	H2	119.6°	119.6°
C12	C8	H12	121.4°	119.9°
C6	C12	H2	119.6°	119.6°
C12	C6	H10	119.1°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O18	C13	O17	C9	177.7°	180.0°
O18	C13	C9	C4	129.6°	0.0°
O18	C13	C9	N7	54.5°	179.7°
O18	C13	O17	H13	0.0°	0.0°
O17	C13	C9	C4	52.6°	180.0°
O17	C13	C9	N7	123.2°	0.3°
C13	C9	C4	N7	176.3°	179.8°
C13	C9	C4	C1	177.2°	180.0°
C13	C9	N7	C3	176.9°	179.9°
C13	C9	C4	H9	2.8°	0.0°
C13	C9	N7	H11	3.1°	0.2°
C9	C13	O17	H13	177.7°	180.0°
C9	C4	C1	H9	180.0°	180.0°
C4	C9	N7	C3	0.5°	0.3°
C9	C4	C1	C3	1.0°	0.0°
C9	C4	C1	C2	178.1°	179.8°
C4	C9	N7	H11	179.5°	179.9°
N7	C9	C4	C1	0.9°	0.2°
C9	N7	C3	H11	180.0°	179.8°
C9	N7	C3	C1	0.2°	0.3°
C9	N7	C3	C8	179.7°	179.6°
N7	C9	C4	H9	179.1°	179.8°
C4	C1	C3	N7	0.7°	0.1°
C4	C1	C3	C2	177.6°	179.8°
C4	C1	C2	C5	1.7°	0.3°
C4	C1	C3	C8	179.7°	179.7°
C4	C1	C2	C6	178.8°	179.7°
C19	C16	C11	H4	180.0°	180.0°
C16	C19	C14	H5	180.0°	180.0°
C19	C16	C11	C5	0.4°	0.0°
C16	C19	C14	C20	179.1°	179.7°
C16	C19	C14	C10	1.1°	0.3°
C19	C16	C11	H1	179.6°	179.7°
C11	C16	C19	C14	1.4°	0.0°
C16	C11	C5	H1	180.0°	179.7°
C16	C11	C5	C10	0.8°	0.3°
C16	C11	C5	C2	179.2°	179.7°
C11	C16	C19	H5	178.6°	180.0°
C19	C14	C20	C10	179.8°	179.4°
C19	C14	C10	C5	0.1°	0.6°
C19	C14	C20	C22	179.6°	179.5°
C19	C14	C10	C15	179.5°	180.0°
C14	C19	C16	H4	178.6°	180.0°
C19	C14	C20	H6	0.4°	0.6°
N7	C3	C1	C8	179.6°	179.9°
N7	C3	C1	C2	178.3°	180.0°
N7	C3	C8	C12	180.0°	179.9°
N7	C3	C8	H12	0.0°	0.1°
C11	C5	C2	C1	123.6°	115.0°
C11	C5	C10	C14	1.0°	0.6°
C11	C5	C10	C2	178.3°	180.0°
C11	C5	C10	C15	179.6°	180.0°
C11	C5	C2	C6	55.9°	65.0°
C5	C11	C16	H4	179.5°	180.0°
C3	C1	C2	C5	178.3°	179.9°
C3	C1	C2	C6	2.1°	0.1°
C1	C3	C8	C12	0.6°	0.1°
C3	C1	C4	H9	179.0°	180.0°
C1	C3	N7	H11	179.7°	180.0°
C1	C3	C8	H12	179.5°	180.0°
C1	C2	C5	C10	58.1°	65.0°
C1	C2	C5	C6	179.5°	180.0°
C2	C1	C3	C8	2.1°	0.1°
C1	C2	C6	C12	0.7°	0.1°
C2	C1	C4	H9	1.9°	0.2°
C1	C2	C6	H10	179.2°	180.0°
C20	C14	C10	C5	179.7°	180.0°
C14	C20	C22	H6	180.0°	179.9°
C20	C14	C10	C15	0.3°	0.6°
C14	C20	C22	C21	2.5°	1.1°
C20	C14	C19	H5	0.9°	0.3°
C14	C20	C22	H8	177.5°	180.0°
C14	C10	C5	C15	179.4°	179.4°
C14	C10	C5	C2	179.3°	179.4°
C10	C14	C20	C22	0.6°	0.1°
C14	C10	C15	C21	0.7°	0.0°
C14	C10	C15	H3	179.3°	180.0°
C10	C14	C19	H5	178.9°	179.7°
C10	C14	C20	H6	179.4°	180.0°
C10	C5	C2	C6	122.4°	115.0°
C5	C10	C15	C21	178.7°	179.4°
C10	C5	C11	H1	179.2°	180.0°
C5	C10	C15	H3	1.3°	0.6°
C2	C5	C10	C15	1.3°	0.0°
C5	C2	C6	C12	179.7°	179.9°
C2	C5	C11	H1	0.8°	0.0°
C5	C2	C6	H10	0.3°	0.0°
C20	C22	C21	H8	180.0°	178.9°
C20	C22	C21	C15	3.4°	1.7°
C20	C22	C21	H7	176.6°	179.4°
C3	C8	C12	H12	180.0°	179.9°
C3	C8	C12	C6	0.8°	0.1°
C3	C8	C12	H2	179.2°	180.0°
C8	C3	N7	H11	0.2°	0.2°
C10	C15	C21	C22	2.6°	1.2°
C10	C15	C21	H3	180.0°	180.0°
C10	C15	C21	H7	177.5°	180.0°
C2	C6	C12	C8	0.7°	0.1°
C2	C6	C12	H10	180.0°	179.9°
C2	C6	C12	H2	179.3°	180.0°
C22	C21	C15	H7	180.0°	178.8°
C22	C21	C15	H3	177.4°	178.9°
C21	C22	C20	H6	177.6°	178.9°
C15	C21	C22	H8	176.6°	179.3°
C8	C12	C6	H2	180.0°	179.9°
C8	C12	C6	H10	179.3°	180.0°
C6	C12	C8	H12	179.2°	180.0°
H1	C11	C16	H4	0.4°	0.3°
H2	C12	C6	H10	0.7°	0.1°
H2	C12	C8	H12	0.8°	0.1°
H3	C15	C21	H7	2.6°	0.0°
H4	C16	C19	H5	1.4°	0.1°
H6	C20	C22	H8	2.4°	0.1°
H7	C21	C22	H8	3.4°	0.5°

Release date:	2015-09-30
Definition date:	2015-09-02
Last modified:	2015-09-25
Release status:	REL
Processing site:	EBI
Derived from:	5DJP