XIW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.40Å	1.39Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.48Å	1.48Å
C6	N7	doub	1.32Å	1.34Å	Aromatic
N7	N8	sing	1.29Å	1.33Å	Aromatic
N8	N9	sing	1.29Å	1.33Å	Aromatic
N9	C10	doub	1.32Å	1.34Å	Aromatic
C10	C11	sing	1.48Å	1.48Å
C11	C12	doub	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.40Å	1.39Å	Aromatic
C14	C15	sing	1.48Å	1.51Å
C15	O16	sing	1.35Å	1.26Å
C15	O17	doub	1.21Å	1.25Å
C14	C18	sing	1.40Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C5	C20	sing	1.39Å	1.39Å	Aromatic
C20	C21	doub	1.38Å	1.38Å	Aromatic
C21	C2	sing	1.39Å	1.40Å	Aromatic
C10	C6	sing	1.42Å	1.50Å	Aromatic
C19	C11	sing	1.40Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
N1	H1A	sing	0.97Å	1.00Å
N1	H1B	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
N8	H8	sing	0.97Å	1.00Å
O16	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	C3	120.9°	119.9°
N1	C2	C21	120.8°	120.0°
C2	N1	H1A	109.5°	120.0°
C2	N1	H1B	109.5°	120.0°
C2	C3	C4	120.7°	120.0°
C3	C2	C21	118.3°	120.1°
C2	C3	H3	119.6°	120.0°
C3	C4	C5	120.8°	119.9°
C3	C4	H4	119.6°	120.0°
C4	C3	H3	119.6°	120.0°
C4	C5	C6	122.3°	120.0°
C4	C5	C20	118.5°	119.9°
C5	C4	H4	119.6°	120.1°
C5	C6	N7	120.5°	127.3°
C6	C5	C20	119.1°	120.1°
C5	C6	C10	132.5°	127.2°
C6	N7	N8	104.0°	108.9°
N7	C6	C10	106.9°	105.5°
N7	N8	N9	118.0°	111.3°
N7	N8	H8	121.0°	124.3°
N8	N9	C10	103.9°	108.9°
N9	N8	H8	121.0°	124.3°
N9	C10	C11	120.5°	127.3°
N9	C10	C6	107.1°	105.4°
C10	C11	C12	119.4°	120.0°
C11	C10	C6	132.4°	127.3°
C10	C11	C19	122.2°	120.0°
C11	C12	C13	120.9°	120.0°
C12	C11	C19	118.4°	120.1°
C11	C12	H12	119.5°	120.0°
C12	C13	C14	120.7°	120.0°
C13	C12	H12	119.5°	120.0°
C12	C13	H13	119.7°	120.1°
C13	C14	C15	120.5°	120.0°
C13	C14	C18	118.4°	119.9°
C14	C13	H13	119.6°	120.0°
C14	C15	O16	117.4°	119.9°
C14	C15	O17	117.9°	120.0°
C15	C14	C18	121.0°	120.1°
O16	C15	O17	124.8°	120.0°
C15	O16	H1	109.5°	116.9°
C14	C18	C19	120.9°	120.0°
C14	C18	H18	119.5°	120.0°
C18	C19	C11	120.6°	120.0°
C19	C18	H18	119.6°	120.0°
C18	C19	H19	119.7°	120.0°
C5	C20	C21	121.0°	120.0°
C5	C20	H20	119.5°	120.0°
C20	C21	C2	120.7°	120.0°
C21	C20	H20	119.5°	120.0°
C20	C21	H21	119.7°	120.0°
C2	C21	H21	119.7°	120.0°
C11	C19	H19	119.7°	120.0°
H1A	N1	H1B	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	C3	C21	179.0°	179.8°
N1	C2	C3	C4	178.9°	180.0°
N1	C2	C21	C20	179.0°	180.0°
C2	N1	H1A	H1B	120.0°	179.9°
N1	C2	C21	H21	1.0°	0.1°
N1	C2	C3	H3	1.1°	0.3°
C2	C3	C4	H3	180.0°	179.7°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C21	C20	0.0°	0.2°
C2	C3	C4	H4	180.0°	180.0°
C3	C2	N1	H1A	180.0°	0.1°
C3	C2	N1	H1B	60.0°	180.0°
C3	C2	C21	H21	180.0°	179.7°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	175.6°	179.9°
C3	C4	C5	C20	0.2°	0.2°
C4	C3	C2	C21	0.1°	0.3°
C4	C5	C6	C20	175.8°	179.7°
C4	C5	C6	N7	161.9°	144.7°
C4	C5	C20	C21	0.3°	0.3°
C4	C5	C6	C10	14.2°	35.3°
C4	C5	C20	H20	179.7°	179.7°
C5	C4	C3	H3	179.9°	179.7°
C5	C6	N7	C10	177.0°	180.0°
C5	C6	N7	N8	177.1°	180.0°
C5	C6	C10	N9	176.7°	180.0°
C5	C6	C10	C11	0.7°	0.0°
C6	C5	C20	C21	175.6°	180.0°
C6	C5	C4	H4	4.4°	0.0°
C6	C5	C20	H20	4.4°	0.0°
C6	N7	N8	N9	0.0°	0.0°
N7	C6	C10	N9	0.1°	0.0°
N7	C6	C10	C11	177.2°	180.0°
N7	C6	C5	C20	13.8°	35.0°
C6	N7	N8	H8	180.0°	180.0°
N7	N8	N9	H8	180.0°	180.0°
N7	N8	N9	C10	0.1°	0.0°
N8	N7	C6	C10	0.1°	0.0°
N8	N9	C10	C11	177.6°	180.0°
N8	N9	C10	C6	0.1°	0.0°
N9	C10	C11	C6	177.1°	180.0°
N9	C10	C11	C12	37.4°	35.0°
N9	C10	C11	C19	141.2°	144.8°
C10	N9	N8	H8	179.9°	180.0°
C10	C11	C12	C19	178.6°	179.7°
C10	C11	C12	C13	178.6°	179.9°
C10	C11	C19	C18	178.6°	179.7°
C10	C11	C12	H12	1.4°	0.1°
C10	C11	C19	H19	1.4°	0.1°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.1°	0.1°
C12	C11	C19	C18	0.0°	0.5°
C12	C11	C10	C6	139.7°	145.0°
C11	C12	C13	H13	179.9°	180.0°
C12	C11	C19	H19	180.0°	179.9°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	178.1°	179.9°
C12	C13	C14	C18	0.2°	0.0°
C13	C12	C11	C19	0.0°	0.3°
C13	C14	C15	C18	178.3°	179.9°
C13	C14	C15	O16	1.2°	180.0°
C13	C14	C15	O17	178.4°	0.0°
C13	C14	C18	C19	0.2°	0.2°
C14	C13	C12	H12	179.9°	180.0°
C13	C14	C18	H18	179.9°	180.0°
C14	C15	O16	O17	179.6°	180.0°
C15	C14	C18	C19	178.1°	179.7°
C15	C14	C13	H13	1.9°	0.0°
C15	C14	C18	H18	1.8°	0.1°
C14	C15	O16	H1	179.6°	180.0°
O16	C15	C14	C18	179.4°	0.1°
O17	C15	C14	C18	0.2°	180.0°
O17	C15	O16	H1	0.0°	0.0°
C14	C18	C19	H18	180.0°	179.8°
C14	C18	C19	C11	0.0°	0.5°
C18	C14	C13	H13	179.8°	180.0°
C14	C18	C19	H19	180.0°	179.9°
C18	C19	C11	H19	180.0°	179.6°
C5	C20	C21	H20	180.0°	180.0°
C5	C20	C21	C2	0.2°	0.0°
C20	C5	C6	C10	170.0°	145.0°
C20	C5	C4	H4	179.8°	179.7°
C5	C20	C21	H21	179.8°	179.9°
C20	C21	C2	H21	180.0°	179.9°
C21	C2	N1	H1A	1.1°	179.8°
C21	C2	N1	H1B	119.0°	0.3°
C2	C21	C20	H20	179.8°	180.0°
C21	C2	C3	H3	180.0°	179.9°
C6	C10	C11	C19	41.8°	35.2°
C19	C11	C12	H12	180.0°	179.8°
C11	C19	C18	H18	180.0°	179.7°
H4	C4	C3	H3	0.1°	0.4°
H12	C12	C13	H13	0.1°	0.1°
H18	C18	C19	H19	0.0°	0.1°
H20	C20	C21	H21	0.2°	0.1°

Release date:	2024-11-13
Definition date:	2023-11-02
Last modified:	2024-11-08
Release status:	REL
Processing site:	PDBE
Derived from:	8R1W