3D9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	doub	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.38Å	1.39Å	Aromatic
C21	C22	doub	1.38Å	1.38Å	Aromatic
C21	N20	sing	1.32Å	1.33Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C22	C17	sing	1.39Å	1.40Å	Aromatic
C1	C2	doub	1.38Å	1.38Å	Aromatic
N20	C19	doub	1.32Å	1.32Å	Aromatic
C4	C7	sing	1.48Å	1.48Å
C4	C3	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C17	N16	sing	1.39Å	1.41Å
C17	C18	doub	1.39Å	1.40Å	Aromatic
C8	C7	sing	1.41Å	1.41Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
N16	C10	sing	1.38Å	1.39Å
C7	C15	doub	1.38Å	1.37Å	Aromatic
C19	C18	sing	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.41Å	1.42Å	Aromatic
C9	N14	sing	1.38Å	1.39Å	Aromatic
C10	N11	doub	1.32Å	1.33Å	Aromatic
C15	N14	sing	1.34Å	1.34Å	Aromatic
N14	N13	sing	1.40Å	1.40Å	Aromatic
N11	C12	sing	1.33Å	1.33Å	Aromatic
N13	C12	doub	1.30Å	1.30Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
N16	H9	sing	0.97Å	1.00Å
C18	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C1	120.7°	120.1°
C6	C5	C4	118.9°	119.9°
C6	C5	H1	120.5°	120.1°
C5	C6	H2	119.6°	119.9°
C6	C1	C2	120.6°	120.3°
C1	C6	H2	119.7°	120.0°
C6	C1	H6	119.7°	119.8°
C22	C21	N20	120.8°	120.8°
C21	C22	C17	119.6°	119.1°
C22	C21	H12	119.6°	119.6°
C21	C22	H13	120.2°	120.5°
C21	N20	C19	121.7°	121.9°
N20	C21	H12	119.6°	119.6°
C5	C4	C7	120.8°	120.1°
C5	C4	C3	120.1°	119.8°
C4	C5	H1	120.5°	120.1°
C22	C17	N16	118.6°	120.9°
C22	C17	C18	117.0°	118.3°
C17	C22	H13	120.2°	120.4°
C1	C2	C3	119.5°	120.1°
C2	C1	H6	119.7°	119.9°
C1	C2	H7	120.3°	119.9°
N20	C19	C18	120.7°	120.9°
N20	C19	H11	119.6°	119.5°
C7	C4	C3	119.1°	120.1°
C4	C7	C8	128.0°	126.3°
C4	C7	C15	124.0°	126.3°
C4	C3	C2	120.2°	119.9°
C4	C3	H5	119.9°	120.1°
C2	C3	H5	119.9°	120.0°
C3	C2	H7	120.3°	120.0°
N16	C17	C18	124.4°	120.9°
C17	N16	C10	127.1°	120.0°
C17	N16	H9	116.4°	120.1°
C17	C18	C19	120.2°	119.1°
C17	C18	H10	119.9°	120.5°
C7	C8	C9	106.3°	106.9°
C8	C7	C15	108.0°	107.4°
C7	C8	H3	126.9°	126.6°
C8	C9	C10	133.9°	133.5°
C8	C9	N14	108.1°	108.0°
C9	C8	H3	126.9°	126.5°
N16	C10	C9	119.0°	120.4°
N16	C10	N11	123.1°	120.4°
C10	N16	H9	116.4°	119.9°
C7	C15	N14	108.8°	108.8°
C7	C15	H8	125.6°	125.7°
C19	C18	H10	119.9°	120.5°
C18	C19	H11	119.7°	119.6°
C10	C9	N14	118.0°	118.5°
C9	C10	N11	117.9°	119.3°
C9	N14	C15	108.8°	108.9°
C9	N14	N13	119.4°	118.3°
C10	N11	C12	123.4°	121.6°
C15	N14	N13	131.8°	132.8°
N14	C15	H8	125.6°	125.6°
N14	N13	C12	119.9°	120.1°
N11	C12	N13	121.5°	122.3°
N11	C12	H4	119.3°	118.8°
N13	C12	H4	119.3°	118.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C1	H2	180.0°	180.0°
C6	C5	C4	H1	180.0°	179.9°
C5	C6	C1	C2	0.4°	0.2°
C6	C5	C4	C7	178.9°	180.0°
C6	C5	C4	C3	1.0°	0.4°
C5	C6	C1	H6	179.6°	180.0°
C1	C6	C5	C4	0.7°	0.1°
C6	C1	C2	H6	180.0°	179.7°
C6	C1	C2	C3	0.6°	0.3°
C1	C6	C5	H1	179.3°	180.0°
C6	C1	C2	H7	179.5°	179.9°
C22	C21	N20	H12	180.0°	179.6°
C21	C22	C17	H13	180.0°	179.6°
C22	C21	N20	C19	0.2°	0.2°
C21	C22	C17	N16	179.5°	179.8°
C21	C22	C17	C18	0.5°	0.4°
N20	C21	C22	C17	0.1°	0.4°
C21	N20	C19	C18	0.0°	0.1°
C21	N20	C19	H11	179.9°	180.0°
N20	C21	C22	H13	179.9°	180.0°
C5	C4	C7	C3	177.9°	179.6°
C5	C4	C3	C2	1.2°	0.4°
C5	C4	C7	C8	1.7°	0.1°
C5	C4	C7	C15	176.6°	179.7°
C4	C5	C6	H2	179.3°	180.0°
C5	C4	C3	H5	178.8°	179.8°
C22	C17	N16	C18	178.8°	179.8°
C22	C17	N16	C10	161.7°	148.0°
C22	C17	C18	C19	0.8°	0.2°
C22	C17	N16	H9	18.3°	31.9°
C22	C17	C18	H10	179.2°	179.8°
C17	C22	C21	H12	179.9°	180.0°
C1	C2	C3	C4	0.9°	0.0°
C1	C2	C3	H7	180.0°	179.7°
C2	C1	C6	H2	179.5°	179.7°
C1	C2	C3	H5	179.1°	179.9°
N20	C19	C18	C17	0.5°	0.1°
N20	C19	C18	H11	180.0°	179.9°
N20	C19	C18	H10	179.5°	179.9°
C19	N20	C21	H12	179.8°	179.8°
C7	C4	C3	C2	179.1°	180.0°
C4	C7	C8	C15	178.5°	179.8°
C4	C7	C8	C9	178.7°	179.9°
C4	C7	C15	N14	178.5°	179.8°
C7	C4	C5	H1	1.1°	0.1°
C4	C7	C8	H3	1.3°	0.0°
C7	C4	C3	H5	1.0°	0.1°
C4	C7	C15	H8	1.5°	0.1°
C4	C3	C2	H5	180.0°	179.9°
C3	C4	C7	C8	179.5°	179.7°
C3	C4	C7	C15	1.2°	0.1°
C3	C4	C5	H1	178.9°	179.7°
C4	C3	C2	H7	179.1°	179.7°
C3	C2	C1	H6	179.4°	180.0°
C17	N16	C10	H9	180.0°	180.0°
N16	C17	C18	C19	179.6°	180.0°
C17	N16	C10	C9	177.1°	174.4°
C17	N16	C10	N11	2.3°	5.5°
N16	C17	C18	H10	0.4°	0.0°
N16	C17	C22	H13	0.5°	0.2°
C18	C17	N16	C10	19.5°	32.2°
C17	C18	C19	H10	180.0°	180.0°
C18	C17	N16	H9	160.5°	147.8°
C17	C18	C19	H11	179.4°	180.0°
C18	C17	C22	H13	179.4°	180.0°
C7	C8	C9	H3	180.0°	179.9°
C7	C8	C9	C10	179.6°	180.0°
C7	C8	C9	N14	0.3°	0.0°
C8	C7	C15	N14	0.1°	0.4°
C8	C7	C15	H8	179.9°	179.7°
C8	C9	C10	N16	0.1°	0.1°
C9	C8	C7	C15	0.1°	0.3°
C8	C9	C10	N14	179.2°	179.9°
C8	C9	C10	N11	179.3°	180.0°
C8	C9	N14	C15	0.4°	0.2°
C8	C9	N14	N13	179.8°	180.0°
N16	C10	C9	N11	179.4°	179.9°
N16	C10	C9	N14	179.4°	180.0°
N16	C10	N11	C12	179.5°	180.0°
C7	C15	N14	C9	0.3°	0.4°
C7	C15	N14	H8	180.0°	179.9°
C7	C15	N14	N13	179.7°	179.9°
C15	C7	C8	H3	179.8°	179.8°
C10	C9	N14	C15	179.8°	179.7°
C10	C9	N14	N13	0.8°	0.0°
C9	C10	N11	C12	0.0°	0.0°
C10	C9	C8	H3	0.4°	0.1°
C9	C10	N16	H9	2.9°	5.6°
N14	C9	C10	N11	0.1°	0.0°
C9	N14	C15	N13	179.4°	179.7°
C9	N14	N13	C12	1.3°	0.0°
N14	C9	C8	H3	179.7°	179.9°
C9	N14	C15	H8	179.7°	179.7°
C10	N11	C12	N13	0.5°	0.0°
C10	N11	C12	H4	179.5°	180.0°
N11	C10	N16	H9	177.7°	174.5°
C15	N14	N13	C12	179.4°	179.6°
N14	N13	C12	N11	1.2°	0.0°
N14	N13	C12	H4	178.8°	180.0°
N13	N14	C15	H8	0.3°	0.0°
N11	C12	N13	H4	180.0°	179.9°
H1	C5	C6	H2	0.7°	0.0°
H2	C6	C1	H6	0.5°	0.0°
H5	C3	C2	H7	0.9°	0.2°
H6	C1	C2	H7	0.6°	0.3°
H10	C18	C19	H11	0.6°	0.0°
H12	C21	C22	H13	0.1°	0.4°

Release date:	2014-09-03
Definition date:	2014-07-28
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4U44