A1W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.51Å	1.52Å
O	C	doub	1.21Å	1.23Å
C	N	sing	1.35Å	1.38Å
N	N1	sing	1.39Å	1.39Å
N	C4	sing	1.47Å	1.48Å
N1	C2	doub	1.29Å	1.30Å
C22	C21	doub	1.38Å	1.38Å	Aromatic
C22	C17	sing	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C4	C3	sing	1.54Å	1.55Å
C2	C17	sing	1.47Å	1.48Å
C2	C3	sing	1.51Å	1.51Å
C7	C8	sing	1.38Å	1.38Å	Aromatic
C21	C20	sing	1.38Å	1.38Å	Aromatic
C5	C10	doub	1.38Å	1.39Å	Aromatic
C17	C18	doub	1.40Å	1.40Å	Aromatic
C8	C9	doub	1.38Å	1.37Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C3	C11	sing	1.51Å	1.52Å
C20	C19	doub	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.39Å	Aromatic
C11	C16	sing	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C1	H2	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å
C3	H	sing	1.09Å	1.10Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C18	H14	sing	1.08Å	1.08Å
C19	H15	sing	1.08Å	1.08Å
C20	H16	sing	1.08Å	1.08Å
C21	H17	sing	1.08Å	1.08Å
C22	H18	sing	1.08Å	1.08Å
C4	H1	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C1	CL1	sing	1.80Å	1.73Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	O	120.0°	120.0°
C1	C	N	118.9°	120.0°
C	C1	H2	111.3°	109.5°
C	C1	H19	111.3°	109.5°
C	C1	CL1	102.0°	109.5°
O	C	N	121.0°	120.0°
C	N	N1	121.8°	125.6°
C	N	C4	125.2°	125.6°
N1	N	C4	112.7°	108.8°
N	N1	C2	108.4°	114.1°
N	C4	C5	114.4°	110.6°
N	C4	C3	102.0°	103.6°
N	C4	H1	108.7°	110.6°
N1	C2	C17	121.1°	125.3°
N1	C2	C3	114.1°	109.5°
C21	C22	C17	120.3°	119.8°
C22	C21	C20	120.4°	120.2°
C22	C21	H17	119.8°	119.9°
C21	C22	H18	119.8°	120.1°
C22	C17	C2	120.7°	120.2°
C22	C17	C18	118.7°	119.7°
C17	C22	H18	119.8°	120.0°
C7	C6	C5	120.6°	120.0°
C6	C7	C8	120.2°	119.9°
C6	C7	H5	119.9°	120.1°
C7	C6	H4	119.7°	120.0°
C6	C5	C4	122.2°	120.0°
C6	C5	C10	118.5°	120.0°
C5	C6	H4	119.7°	120.0°
C5	C4	C3	115.4°	110.7°
C4	C5	C10	119.3°	120.0°
C5	C4	H1	108.2°	110.5°
C4	C3	C2	101.5°	103.9°
C4	C3	C11	117.8°	110.6°
C4	C3	H	107.5°	110.6°
C3	C4	H1	107.7°	110.6°
C17	C2	C3	124.8°	125.2°
C2	C17	C18	120.6°	120.1°
C2	C3	C11	113.6°	110.5°
C2	C3	H	108.0°	110.5°
C7	C8	C9	119.7°	120.1°
C7	C8	H6	120.1°	120.0°
C8	C7	H5	119.9°	120.0°
C21	C20	C19	119.9°	120.3°
C21	C20	H16	120.0°	119.8°
C20	C21	H17	119.8°	119.9°
C5	C10	C9	120.7°	120.0°
C5	C10	H8	119.6°	120.0°
C17	C18	C19	120.5°	119.8°
C17	C18	H14	119.8°	120.1°
C8	C9	C10	120.2°	120.0°
C8	C9	H7	119.9°	120.0°
C9	C8	H6	120.1°	120.0°
C9	C10	H8	119.7°	120.0°
C10	C9	H7	119.9°	120.0°
C3	C11	C12	121.4°	120.0°
C3	C11	C16	120.3°	120.0°
C11	C3	H	107.9°	110.5°
C20	C19	C18	120.2°	120.2°
C20	C19	H15	119.9°	119.9°
C19	C20	H16	120.1°	119.8°
C11	C12	C13	120.8°	120.0°
C12	C11	C16	118.2°	120.0°
C11	C12	H9	119.6°	120.0°
C12	C13	C14	120.3°	120.0°
C13	C12	H9	119.6°	120.0°
C12	C13	H10	119.9°	120.0°
C19	C18	H14	119.8°	120.1°
C18	C19	H15	119.9°	119.9°
C11	C16	C15	120.8°	120.0°
C11	C16	H13	119.6°	120.0°
C13	C14	C15	119.6°	120.0°
C14	C13	H10	119.9°	120.0°
C13	C14	H11	120.2°	120.0°
C16	C15	C14	120.3°	120.0°
C16	C15	H12	119.8°	119.9°
C15	C16	H13	119.6°	120.0°
C15	C14	H11	120.2°	120.0°
C14	C15	H12	119.8°	120.1°
H2	C1	H19	109.5°	109.5°
H2	C1	CL1	111.3°	109.4°
H19	C1	CL1	111.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	O	N	177.6°	180.0°
C1	C	N	N1	8.0°	0.0°
C1	C	N	C4	165.3°	179.6°
C	C1	H2	H19	123.5°	120.0°
C	C1	H2	CL1	113.0°	120.0°
C	C1	H19	CL1	113.1°	120.0°
O	C	N	N1	174.4°	180.0°
O	C	N	C4	12.3°	0.4°
O	C	C1	H2	17.8°	120.0°
O	C	C1	H19	140.2°	120.0°
O	C	C1	CL1	101.0°	0.0°
C	N	N1	C4	174.1°	179.6°
C	N	N1	C2	177.9°	180.0°
C	N	C4	C5	50.9°	61.1°
C	N	C4	C3	176.3°	179.8°
N	C	C1	H2	159.9°	60.0°
N	C	C1	H19	37.4°	60.0°
C	N	C4	H1	70.1°	61.7°
N	C	C1	CL1	81.4°	180.0°
N1	N	C4	C5	135.2°	118.5°
N1	N	C4	C3	9.9°	0.2°
N	N1	C2	C17	174.1°	179.9°
N	N1	C2	C3	4.6°	0.4°
N1	N	C4	H1	103.7°	118.7°
C4	N	N1	C2	3.8°	0.4°
N	C4	C5	C6	38.1°	30.6°
N	C4	C5	C3	118.0°	114.2°
N	C4	C5	H1	121.3°	122.8°
N	C4	C3	H1	114.3°	118.5°
N	C4	C3	C2	11.1°	0.1°
N	C4	C5	C10	145.6°	149.1°
N	C4	C3	C11	113.6°	118.6°
N	C4	C3	H	124.3°	118.7°
N1	C2	C17	C22	13.3°	180.0°
N1	C2	C3	C4	10.3°	0.3°
N1	C2	C17	C3	178.5°	179.7°
N1	C2	C17	C18	165.1°	0.3°
N1	C2	C3	C11	117.1°	118.4°
N1	C2	C3	H	123.2°	119.0°
C21	C22	C17	H18	180.0°	179.5°
C21	C22	C17	C2	176.6°	179.7°
C22	C21	C20	H17	180.0°	179.8°
C21	C22	C17	C18	1.9°	0.6°
C22	C21	C20	C19	1.5°	0.3°
C22	C21	C20	H16	178.5°	179.7°
C22	C17	C2	C18	178.4°	179.7°
C22	C17	C2	C3	168.2°	0.3°
C17	C22	C21	C20	0.3°	0.5°
C22	C17	C18	C19	1.7°	0.3°
C22	C17	C18	H14	178.3°	179.8°
C17	C22	C21	H17	179.7°	179.7°
C7	C6	C5	H4	180.0°	179.5°
C7	C6	C5	C4	174.8°	179.8°
C6	C7	C8	H5	180.0°	179.8°
C7	C6	C5	C10	1.6°	0.6°
C6	C7	C8	C9	0.7°	0.2°
C6	C7	C8	H6	179.3°	179.7°
C6	C5	C4	C10	176.3°	179.7°
C6	C5	C4	C3	79.9°	83.7°
C5	C6	C7	C8	0.5°	0.5°
C6	C5	C10	C9	1.5°	0.3°
C6	C5	C4	H1	159.4°	153.4°
C6	C5	C10	H8	178.5°	179.7°
C5	C6	C7	H5	179.5°	179.7°
C5	C4	C3	H1	121.0°	122.9°
C5	C4	C3	C2	135.8°	118.6°
C4	C5	C10	C9	175.0°	180.0°
C5	C4	C3	C11	11.1°	0.0°
C5	C4	C3	H	111.0°	122.8°
C4	C5	C10	H8	5.0°	0.1°
C4	C5	C6	H4	5.2°	0.3°
C4	C3	C2	C17	168.3°	180.0°
C4	C3	C2	C11	127.5°	118.6°
C4	C3	C2	H	112.9°	118.7°
C3	C4	C5	C10	96.5°	96.6°
C4	C3	C11	H	121.9°	122.8°
C4	C3	C11	C12	89.5°	80.9°
C4	C3	C11	C16	93.7°	99.4°
C17	C2	C3	C11	64.3°	61.4°
C2	C17	C18	C19	176.8°	180.0°
C17	C2	C3	H	55.4°	61.3°
C2	C17	C18	H14	3.2°	0.1°
C2	C17	C22	H18	3.4°	0.2°
C3	C2	C17	C18	13.4°	180.0°
C2	C3	C11	H	119.7°	122.7°
C2	C3	C11	C12	28.9°	33.6°
C2	C3	C11	C16	147.9°	146.1°
C2	C3	C4	H1	103.2°	118.5°
C7	C8	C9	H6	180.0°	180.0°
C7	C8	C9	C10	0.8°	0.0°
C7	C8	C9	H7	179.2°	180.0°
C8	C7	C6	H4	179.5°	180.0°
C21	C20	C19	H16	180.0°	180.0°
C21	C20	C19	C18	1.8°	0.0°
C21	C20	C19	H15	178.2°	180.0°
C20	C21	C22	H18	179.7°	180.0°
C5	C10	C9	C8	0.4°	0.0°
C5	C10	C9	H8	180.0°	180.0°
C10	C5	C4	H1	24.3°	26.3°
C5	C10	C9	H7	179.7°	179.9°
C10	C5	C6	H4	178.4°	179.9°
C17	C18	C19	C20	0.1°	0.0°
C17	C18	C19	H14	180.0°	179.9°
C17	C18	C19	H15	179.8°	179.9°
C18	C17	C22	H18	178.1°	180.0°
C8	C9	C10	H7	180.0°	180.0°
C8	C9	C10	H8	179.6°	180.0°
C9	C8	C7	H5	179.3°	179.9°
C10	C9	C8	H6	179.2°	180.0°
C3	C11	C12	C16	176.8°	179.7°
C3	C11	C12	C13	176.2°	180.0°
C3	C11	C16	C15	175.8°	179.8°
C3	C11	C12	H9	3.8°	0.0°
C3	C11	C16	H13	4.2°	0.0°
C11	C3	C4	H1	132.1°	122.9°
C20	C19	C18	H15	180.0°	180.0°
C20	C19	C18	H14	179.9°	179.9°
C19	C20	C21	H17	178.5°	180.0°
C11	C12	C13	H9	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.0°
C12	C11	C16	C15	1.1°	0.5°
C12	C11	C3	H	148.6°	156.3°
C11	C12	C13	H10	179.8°	179.9°
C12	C11	C16	H13	178.9°	179.7°
C13	C12	C11	C16	0.6°	0.3°
C12	C13	C14	H10	180.0°	179.9°
C12	C13	C14	C15	0.5°	0.1°
C12	C13	C14	H11	179.5°	179.9°
C18	C19	C20	H16	178.3°	180.0°
C11	C16	C15	H13	180.0°	179.8°
C11	C16	C15	C14	0.9°	0.5°
C16	C11	C3	H	28.2°	23.4°
C16	C11	C12	H9	179.4°	179.7°
C11	C16	C15	H12	179.1°	179.7°
C13	C14	C15	C16	0.1°	0.2°
C13	C14	C15	H11	180.0°	180.0°
C14	C13	C12	H9	179.8°	180.0°
C13	C14	C15	H12	179.9°	180.0°
C16	C15	C14	H12	180.0°	179.8°
C16	C15	C14	H11	180.0°	179.8°
C15	C14	C13	H10	179.5°	179.9°
C14	C15	C16	H13	179.2°	179.7°
H2	C1	H19	CL1	123.5°	120.0°
H	C3	C4	H1	10.0°	0.1°
H9	C12	C13	H10	0.2°	0.1°
H10	C13	C14	H11	0.5°	0.1°
H11	C14	C15	H12	0.0°	0.0°
H12	C15	C16	H13	0.8°	0.1°
H14	C18	C19	H15	0.2°	0.0°
H15	C19	C20	H16	1.8°	0.0°
H16	C20	C21	H17	1.5°	0.0°
H17	C21	C22	H18	0.3°	0.2°
H8	C10	C9	H7	0.3°	0.0°
H7	C9	C8	H6	0.8°	0.1°
H6	C8	C7	H5	0.7°	0.1°
H5	C7	C6	H4	0.5°	0.1°

Release date:	2023-06-07
Definition date:	2023-04-20
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	8SKH