UJS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C24	doub	1.35Å	1.39Å	Aromatic
C23	C22	sing	1.40Å	1.40Å	Aromatic
C24	C15	sing	1.41Å	1.42Å	Aromatic
C22	C21	doub	1.35Å	1.39Å	Aromatic
C15	C16	doub	1.37Å	1.43Å	Aromatic
C15	C14	sing	1.48Å	1.37Å	Aromatic
C16	N12	sing	1.36Å	1.34Å	Aromatic
C21	C14	sing	1.41Å	1.41Å	Aromatic
C14	C13	doub	1.37Å	1.42Å	Aromatic
N12	C13	sing	1.36Å	1.32Å	Aromatic
N12	C07	sing	1.35Å	1.43Å
O11	C07	doub	1.21Å	1.19Å
C07	C01	sing	1.47Å	1.51Å
O29	C02	sing	1.35Å	1.41Å
C01	C02	doub	1.41Å	1.40Å	Aromatic
C01	C06	sing	1.39Å	1.38Å	Aromatic
C02	C03	sing	1.39Å	1.38Å	Aromatic
C06	C05	doub	1.39Å	1.39Å	Aromatic
C03	C04	doub	1.38Å	1.37Å	Aromatic
C25	C26	doub	1.35Å	1.39Å	Aromatic
C25	C18	sing	1.41Å	1.41Å	Aromatic
C17	C18	doub	1.37Å	1.42Å	Aromatic
C17	N10	sing	1.36Å	1.33Å	Aromatic
C05	C04	sing	1.40Å	1.38Å	Aromatic
C05	C08	sing	1.47Å	1.51Å
C26	C27	sing	1.40Å	1.40Å	Aromatic
C18	C19	sing	1.48Å	1.37Å	Aromatic
N10	C08	sing	1.35Å	1.44Å
N10	C20	sing	1.36Å	1.32Å	Aromatic
C08	O09	doub	1.21Å	1.19Å
C27	C28	doub	1.35Å	1.39Å	Aromatic
C19	C20	doub	1.37Å	1.42Å	Aromatic
C19	C28	sing	1.41Å	1.41Å	Aromatic
C03	H1	sing	1.08Å	1.08Å
C04	H2	sing	1.08Å	1.08Å
C06	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.08Å	1.08Å
C22	H9	sing	1.08Å	1.08Å
C23	H10	sing	1.08Å	1.08Å
C24	H11	sing	1.08Å	1.08Å
C25	H12	sing	1.08Å	1.08Å
C26	H13	sing	1.08Å	1.08Å
C27	H14	sing	1.08Å	1.08Å
C28	H15	sing	1.08Å	1.08Å
O29	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C24	C23	C22	121.1°	121.9°
C23	C24	C15	119.3°	119.5°
C24	C23	H10	119.4°	119.0°
C23	C24	H11	120.4°	120.2°
C23	C22	C21	119.6°	121.9°
C23	C22	H9	120.2°	119.0°
C22	C23	H10	119.5°	119.1°
C24	C15	C16	132.1°	135.3°
C24	C15	C14	119.3°	118.6°
C15	C24	H11	120.3°	120.3°
C22	C21	C14	119.2°	119.5°
C22	C21	H8	120.4°	120.2°
C21	C22	H9	120.2°	119.1°
C16	C15	C14	108.6°	106.1°
C15	C16	N12	105.7°	108.6°
C15	C16	H5	127.1°	125.7°
C15	C14	C21	121.5°	118.6°
C15	C14	C13	105.5°	106.1°
C16	N12	C13	111.7°	110.6°
C16	N12	C07	123.9°	124.7°
N12	C16	H5	127.1°	125.7°
C21	C14	C13	133.0°	135.3°
C14	C21	H8	120.4°	120.3°
C14	C13	N12	108.5°	108.5°
C14	C13	H4	125.7°	125.8°
C13	N12	C07	124.4°	124.7°
N12	C13	H4	125.8°	125.7°
N12	C07	O11	122.3°	120.0°
N12	C07	C01	118.5°	120.0°
O11	C07	C01	119.0°	120.0°
C07	C01	C02	115.3°	120.1°
C07	C01	C06	123.5°	120.1°
O29	C02	C01	121.4°	120.0°
O29	C02	C03	118.3°	120.0°
C02	O29	H16	109.5°	114.0°
C02	C01	C06	121.0°	119.8°
C01	C02	C03	120.3°	120.0°
C01	C06	C05	117.7°	119.7°
C01	C06	H3	121.1°	120.1°
C02	C03	C04	118.5°	120.3°
C02	C03	H1	120.7°	119.8°
C06	C05	C04	121.0°	120.0°
C06	C05	C08	122.9°	120.0°
C05	C06	H3	121.2°	120.2°
C03	C04	C05	121.3°	120.2°
C04	C03	H1	120.7°	119.9°
C03	C04	H2	119.3°	119.9°
C26	C25	C18	119.3°	119.5°
C25	C26	C27	120.3°	121.9°
C26	C25	H12	120.3°	120.3°
C25	C26	H13	119.9°	119.1°
C25	C18	C17	133.0°	135.3°
C25	C18	C19	120.5°	118.6°
C18	C25	H12	120.3°	120.2°
C18	C17	N10	108.0°	108.5°
C17	C18	C19	106.5°	106.1°
C18	C17	H6	126.0°	125.8°
C17	N10	C08	126.9°	124.6°
C17	N10	C20	110.7°	110.7°
N10	C17	H6	126.0°	125.7°
C04	C05	C08	116.0°	120.0°
C05	C04	H2	119.3°	119.9°
C05	C08	N10	119.5°	120.0°
C05	C08	O09	120.9°	120.0°
C26	C27	C28	120.3°	121.9°
C27	C26	H13	119.9°	119.0°
C26	C27	H14	119.8°	119.1°
C18	C19	C20	106.8°	106.1°
C18	C19	C28	120.1°	118.6°
C08	N10	C20	122.3°	124.7°
N10	C08	O09	119.5°	120.0°
N10	C20	C19	108.0°	108.5°
N10	C20	H7	126.0°	125.7°
C27	C28	C19	119.5°	119.5°
C28	C27	H14	119.9°	119.1°
C27	C28	H15	120.2°	120.2°
C20	C19	C28	133.1°	135.3°
C19	C20	H7	126.0°	125.7°
C19	C28	H15	120.3°	120.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C24	C23	C22	H10	180.0°	179.9°
C23	C24	C15	H11	180.0°	179.8°
C24	C23	C22	C21	0.6°	0.1°
C23	C24	C15	C16	179.8°	179.8°
C23	C24	C15	C14	1.1°	0.2°
C24	C23	C22	H9	179.4°	179.9°
C22	C23	C24	C15	0.9°	0.2°
C23	C22	C21	H9	180.0°	179.9°
C23	C22	C21	C14	0.7°	0.0°
C23	C22	C21	H8	179.3°	180.0°
C22	C23	C24	H11	179.1°	180.0°
C24	C15	C16	C14	179.1°	179.6°
C24	C15	C16	N12	179.7°	180.0°
C24	C15	C14	C21	1.2°	0.1°
C24	C15	C14	C13	179.9°	179.9°
C24	C15	C16	H5	0.3°	0.4°
C15	C24	C23	H10	179.2°	179.9°
C22	C21	C14	C15	1.0°	0.0°
C22	C21	C14	H8	180.0°	180.0°
C22	C21	C14	C13	179.3°	179.9°
C21	C22	C23	H10	179.4°	180.0°
C15	C16	N12	H5	180.0°	179.7°
C16	C15	C14	C21	179.5°	179.8°
C16	C15	C14	C13	0.8°	0.2°
C15	C16	N12	C13	0.0°	0.4°
C15	C16	N12	C07	179.0°	179.9°
C16	C15	C24	H11	0.2°	0.5°
C14	C15	C16	N12	0.6°	0.3°
C15	C14	C21	C13	178.3°	179.9°
C15	C14	C13	N12	0.8°	0.1°
C15	C14	C13	H4	179.2°	179.9°
C14	C15	C16	H5	179.5°	180.0°
C15	C14	C21	H8	179.0°	180.0°
C14	C15	C24	H11	178.8°	179.9°
C16	N12	C13	C14	0.5°	0.3°
C16	N12	C13	C07	179.0°	179.7°
C16	N12	C07	O11	0.5°	4.7°
C16	N12	C07	C01	176.1°	175.3°
C16	N12	C13	H4	179.6°	179.9°
C21	C14	C13	N12	179.3°	180.0°
C21	C14	C13	H4	0.7°	0.1°
C14	C21	C22	H9	179.3°	180.0°
C14	C13	N12	H4	180.0°	179.9°
C14	C13	N12	C07	178.5°	180.0°
C13	C14	C21	H8	0.7°	0.1°
C13	N12	C07	O11	178.3°	174.9°
C13	N12	C07	C01	2.8°	5.0°
C13	N12	C16	H5	180.0°	180.0°
N12	C07	O11	C01	175.5°	180.0°
N12	C07	C01	C02	62.9°	75.4°
N12	C07	C01	C06	121.4°	104.8°
C07	N12	C13	H4	1.5°	0.2°
C07	N12	C16	H5	1.0°	0.3°
O11	C07	C01	C02	112.7°	104.6°
O11	C07	C01	C06	62.9°	75.2°
C07	C01	C02	O29	3.0°	0.2°
C07	C01	C02	C06	175.8°	179.8°
C07	C01	C02	C03	178.1°	179.8°
C07	C01	C06	C05	178.2°	179.7°
C07	C01	C06	H3	1.8°	0.2°
O29	C02	C01	C03	178.8°	180.0°
O29	C02	C01	C06	178.8°	180.0°
O29	C02	C03	C04	179.6°	179.9°
O29	C02	C03	H1	0.4°	0.0°
C02	C01	C06	C05	2.7°	0.1°
C01	C02	C03	C04	1.5°	0.1°
C01	C02	C03	H1	178.5°	180.0°
C02	C01	C06	H3	177.3°	180.0°
C01	C02	O29	H16	180.0°	90.0°
C06	C01	C02	C03	2.4°	0.0°
C01	C06	C05	H3	180.0°	179.9°
C01	C06	C05	C04	2.4°	0.1°
C01	C06	C05	C08	179.6°	180.0°
C02	C03	C04	H1	180.0°	179.9°
C02	C03	C04	C05	1.3°	0.1°
C02	C03	C04	H2	178.7°	180.0°
C03	C02	O29	H16	1.2°	90.0°
C06	C05	C04	C03	1.8°	0.1°
C06	C05	C04	C08	177.3°	179.9°
C06	C05	C08	N10	47.6°	159.0°
C06	C05	C08	O09	136.9°	21.0°
C06	C05	C04	H2	178.2°	180.0°
C03	C04	C05	H2	180.0°	179.9°
C03	C04	C05	C08	179.1°	180.0°
C26	C25	C18	H12	180.0°	179.9°
C26	C25	C18	C17	179.8°	180.0°
C25	C26	C27	H13	180.0°	179.9°
C26	C25	C18	C19	0.3°	0.1°
C25	C26	C27	C28	0.8°	0.1°
C25	C26	C27	H14	179.2°	180.0°
C25	C18	C17	C19	179.6°	179.9°
C25	C18	C17	N10	179.9°	180.0°
C18	C25	C26	C27	0.4°	0.1°
C25	C18	C19	C20	179.8°	179.7°
C25	C18	C19	C28	0.5°	0.0°
C25	C18	C17	H6	0.1°	0.1°
C18	C25	C26	H13	179.6°	180.0°
C18	C17	N10	H6	180.0°	180.0°
C18	C17	N10	C08	179.6°	180.0°
C18	C17	N10	C20	0.1°	0.3°
C17	C18	C19	C20	0.5°	0.3°
C17	C18	C19	C28	179.8°	180.0°
C17	C18	C25	H12	0.1°	0.0°
C17	N10	C08	C05	2.2°	25.6°
N10	C17	C18	C19	0.3°	0.0°
C17	N10	C08	C20	179.5°	179.7°
C17	N10	C08	O09	177.8°	154.4°
C17	N10	C20	C19	0.4°	0.5°
C17	N10	C20	H7	179.6°	179.8°
C04	C05	C08	N10	129.6°	21.1°
C04	C05	C08	O09	45.8°	158.9°
C05	C04	C03	H1	178.8°	180.0°
C04	C05	C06	H3	177.6°	180.0°
C05	C08	N10	O09	175.5°	180.0°
C05	C08	N10	C20	177.2°	154.8°
C08	C05	C04	H2	0.9°	0.1°
C08	C05	C06	H3	0.4°	0.1°
C26	C27	C28	H14	180.0°	179.9°
C26	C27	C28	C19	1.0°	0.1°
C27	C26	C25	H12	179.6°	179.9°
C26	C27	C28	H15	179.0°	179.9°
C18	C19	C20	N10	0.6°	0.5°
C18	C19	C28	C27	0.8°	0.1°
C18	C19	C20	C28	179.2°	179.6°
C19	C18	C17	H6	179.7°	180.0°
C18	C19	C20	H7	179.4°	179.8°
C19	C18	C25	H12	179.7°	180.0°
C18	C19	C28	H15	179.1°	180.0°
C08	N10	C20	C19	179.9°	179.8°
C08	N10	C17	H6	0.4°	0.0°
C08	N10	C20	H7	0.1°	0.1°
C20	N10	C08	O09	1.7°	25.2°
N10	C20	C19	H7	180.0°	179.8°
N10	C20	C19	C28	179.8°	179.9°
C20	N10	C17	H6	180.0°	179.7°
C27	C28	C19	C20	179.9°	179.6°
C27	C28	C19	H15	180.0°	180.0°
C28	C27	C26	H13	179.3°	180.0°
C20	C19	C28	H15	0.0°	0.4°
C28	C19	C20	H7	0.3°	0.2°
C19	C28	C27	H14	179.0°	180.0°
H1	C03	C04	H2	1.2°	0.1°
H8	C21	C22	H9	0.7°	0.0°
H9	C22	C23	H10	0.6°	0.1°
H10	C23	C24	H11	0.9°	0.2°
H12	C25	C26	H13	0.4°	0.1°
H13	C26	C27	H14	0.8°	0.1°
H14	C27	C28	H15	1.0°	0.0°

Release date:	2023-08-16
Definition date:	2020-05-18
Last modified:	2023-08-11
Release status:	REL
Processing site:	RCSB
Derived from:	6X0W