89E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C15	doub	1.38Å	1.40Å	Aromatic
C13	N12	sing	1.32Å	1.35Å	Aromatic
C15	C7	sing	1.40Å	1.39Å	Aromatic
N12	C10	doub	1.32Å	1.36Å	Aromatic
N1	C6	sing	1.36Å	1.34Å	Aromatic
N1	N3	sing	1.40Å	1.38Å	Aromatic
C7	C6	sing	1.48Å	1.51Å
C7	C8	doub	1.40Å	1.39Å	Aromatic
C6	C5	doub	1.36Å	1.33Å	Aromatic
C10	C8	sing	1.38Å	1.40Å	Aromatic
N3	C4	doub	1.32Å	1.24Å	Aromatic
C4	C5	sing	1.40Å	1.27Å	Aromatic
C4	C21	sing	1.49Å	1.47Å
C5	C17	sing	1.51Å	1.54Å
C21	C22	sing	1.40Å	1.39Å	Aromatic
C21	C20	doub	1.39Å	1.38Å	Aromatic
C17	C20	sing	1.51Å	1.61Å
C22	C24	doub	1.38Å	1.41Å	Aromatic
C20	C28	sing	1.38Å	1.39Å	Aromatic
C24	C26	sing	1.38Å	1.41Å	Aromatic
C28	C26	doub	1.38Å	1.41Å	Aromatic
C8	HC8	sing	1.08Å	1.08Å
C10	HC10	sing	1.08Å	1.08Å
C13	HC13	sing	1.08Å	1.08Å
C15	HC15	sing	1.08Å	1.08Å
C17	H171	sing	1.09Å	1.10Å
C22	HC22	sing	1.08Å	1.08Å
C24	HC24	sing	1.08Å	1.08Å
C26	HC26	sing	1.08Å	1.08Å
C28	HC28	sing	1.08Å	1.08Å
N1	HN1	sing	0.97Å	1.00Å
C17	H172	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C13	N12	120.6°	120.9°
C13	C15	C7	119.5°	119.0°
C15	C13	HC13	119.7°	119.5°
C13	C15	HC15	120.2°	120.6°
C13	N12	C10	120.7°	122.1°
N12	C13	HC13	119.7°	119.6°
C15	C7	C6	120.3°	120.9°
C15	C7	C8	119.1°	118.2°
C7	C15	HC15	120.2°	120.4°
N12	C10	C8	120.7°	120.9°
N12	C10	HC10	119.6°	119.5°
C6	N1	N3	103.5°	107.9°
N1	C6	C7	125.6°	126.3°
N1	C6	C5	108.6°	107.5°
C6	N1	HN1	128.2°	126.0°
N1	N3	C4	108.3°	108.5°
N3	N1	HN1	128.3°	126.1°
C6	C7	C8	120.6°	120.9°
C7	C6	C5	125.8°	126.2°
C7	C8	C10	119.4°	119.0°
C7	C8	HC8	120.3°	120.5°
C6	C5	C4	106.7°	108.1°
C6	C5	C17	138.2°	144.5°
C10	C8	HC8	120.3°	120.5°
C8	C10	HC10	119.7°	119.6°
N3	C4	C5	112.9°	108.0°
N3	C4	C21	134.1°	142.8°
C5	C4	C21	113.0°	109.2°
C4	C5	C17	115.1°	107.4°
C4	C21	C22	131.4°	131.1°
C4	C21	C20	104.7°	109.5°
C5	C17	C20	94.9°	106.1°
C5	C17	H171	113.0°	110.1°
C5	C17	H172	113.0°	110.1°
C22	C21	C20	123.9°	119.4°
C21	C22	C24	116.4°	120.0°
C21	C22	HC22	121.8°	120.0°
C21	C20	C17	112.3°	107.8°
C21	C20	C28	120.3°	120.2°
C17	C20	C28	127.4°	132.0°
C20	C17	H171	113.0°	110.1°
C20	C17	H172	113.0°	110.1°
C22	C24	C26	120.7°	120.2°
C24	C22	HC22	121.8°	120.0°
C22	C24	HC24	119.7°	119.9°
C20	C28	C26	117.6°	120.0°
C20	C28	HC28	121.2°	120.0°
C24	C26	C28	121.2°	120.1°
C26	C24	HC24	119.7°	119.9°
C24	C26	HC26	119.4°	119.9°
C28	C26	HC26	119.4°	119.9°
C26	C28	HC28	121.2°	119.9°
H171	C17	H172	109.5°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C13	N12	HC13	180.0°	179.4°
C13	C15	C7	HC15	180.0°	179.5°
C15	C13	N12	C10	0.4°	0.3°
C13	C15	C7	C6	179.7°	179.7°
C13	C15	C7	C8	0.1°	0.5°
N12	C13	C15	C7	0.1°	0.5°
C13	N12	C10	C8	0.4°	0.0°
C13	N12	C10	HC10	179.6°	180.0°
N12	C13	C15	HC15	179.9°	180.0°
C15	C7	C6	N1	1.6°	135.2°
C15	C7	C6	C8	179.6°	179.8°
C15	C7	C6	C5	178.0°	44.8°
C15	C7	C8	C10	0.1°	0.2°
C15	C7	C8	HC8	179.9°	179.8°
C7	C15	C13	HC13	179.9°	179.9°
N12	C10	C8	C7	0.2°	0.1°
N12	C10	C8	HC10	180.0°	179.9°
N12	C10	C8	HC8	179.8°	180.0°
C10	N12	C13	HC13	179.6°	179.7°
C6	N1	N3	HN1	180.0°	179.7°
N1	C6	C7	C5	179.6°	180.0°
N1	C6	C7	C8	178.0°	45.0°
C6	N1	N3	C4	0.3°	0.0°
N1	C6	C5	C4	0.5°	0.0°
N1	C6	C5	C17	179.8°	180.0°
N3	N1	C6	C7	179.8°	180.0°
N3	N1	C6	C5	0.5°	0.0°
N1	N3	C4	C5	0.0°	0.0°
N1	N3	C4	C21	179.7°	180.0°
C6	C7	C8	C10	179.7°	180.0°
C7	C6	C5	C4	179.8°	180.0°
C7	C6	C5	C17	0.1°	0.0°
C6	C7	C8	HC8	0.3°	0.0°
C6	C7	C15	HC15	0.2°	0.2°
C7	C6	N1	HN1	0.2°	0.3°
C8	C7	C6	C5	2.3°	135.0°
C7	C8	C10	HC8	180.0°	180.0°
C7	C8	C10	HC10	179.9°	180.0°
C8	C7	C15	HC15	179.9°	180.0°
C6	C5	C4	N3	0.3°	0.0°
C6	C5	C4	C17	179.8°	180.0°
C6	C5	C4	C21	179.5°	180.0°
C6	C5	C17	C20	179.6°	180.0°
C6	C5	C17	H171	62.9°	60.8°
C5	C6	N1	HN1	179.5°	179.7°
C6	C5	C17	H172	62.1°	60.9°
N3	C4	C5	C21	179.7°	180.0°
N3	C4	C5	C17	179.9°	180.0°
N3	C4	C21	C22	0.3°	0.0°
N3	C4	C21	C20	179.9°	180.0°
C4	N3	N1	HN1	179.7°	179.8°
C5	C4	C21	C22	180.0°	180.0°
C5	C4	C21	C20	0.4°	0.0°
C4	C5	C17	C20	0.2°	0.0°
C4	C5	C17	H171	117.3°	119.2°
C4	C5	C17	H172	117.7°	119.1°
C21	C4	C5	C17	0.3°	0.0°
C4	C21	C22	C20	179.6°	180.0°
C4	C21	C20	C17	0.3°	0.0°
C4	C21	C22	C24	180.0°	180.0°
C4	C21	C20	C28	179.9°	180.0°
C4	C21	C22	HC22	0.0°	0.0°
C5	C17	C20	C21	0.1°	0.0°
C5	C17	C20	H171	117.5°	119.2°
C5	C17	C20	H172	117.5°	119.2°
C5	C17	C20	C28	179.9°	180.0°
C5	C17	H171	H172	126.9°	121.7°
C22	C21	C20	C17	179.9°	180.0°
C21	C22	C24	HC22	180.0°	180.0°
C22	C21	C20	C28	0.3°	0.0°
C21	C22	C24	C26	0.4°	0.1°
C21	C22	C24	HC24	179.7°	179.9°
C21	C20	C17	C28	179.8°	180.0°
C20	C21	C22	C24	0.4°	0.0°
C21	C20	C28	C26	0.0°	0.1°
C21	C20	C17	H171	117.6°	119.2°
C20	C21	C22	HC22	179.6°	180.0°
C21	C20	C28	HC28	180.0°	180.0°
C21	C20	C17	H172	117.5°	119.1°
C17	C20	C28	C26	179.8°	179.9°
C20	C17	H171	H172	126.8°	121.6°
C17	C20	C28	HC28	0.2°	0.0°
C22	C24	C26	HC24	180.0°	180.0°
C22	C24	C26	C28	0.1°	0.1°
C22	C24	C26	HC26	179.9°	180.0°
C20	C28	C26	C24	0.1°	0.1°
C20	C28	C26	HC28	180.0°	179.9°
C28	C20	C17	H171	62.6°	60.8°
C20	C28	C26	HC26	179.9°	180.0°
C28	C20	C17	H172	62.3°	60.8°
C24	C26	C28	HC26	180.0°	179.9°
C26	C24	C22	HC22	179.6°	180.0°
C24	C26	C28	HC28	179.9°	180.0°
C28	C26	C24	HC24	179.9°	179.9°
HC8	C8	C10	HC10	0.1°	0.0°
HC13	C13	C15	HC15	0.1°	0.6°
HC22	C22	C24	HC24	0.3°	0.0°
HC24	C24	C26	HC26	0.1°	0.0°
HC26	C26	C28	HC28	0.1°	0.1°

Release date:	2021-09-22
Definition date:	2021-09-13
Last modified:	2021-10-22
Release status:	REL
Processing site:	RCSB
Replaces:	LIG
Derived from:	1JVP