A1AG5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C10	doub	1.39Å	1.38Å	Aromatic
C1	C2	sing	1.37Å	1.36Å	Aromatic
C2	C3	doub	1.40Å	1.41Å	Aromatic
C3	C8	sing	1.41Å	1.42Å	Aromatic
C3	C4	sing	1.46Å	1.43Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C4	C23	sing	1.47Å	1.50Å
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.38Å	1.37Å	Aromatic
C7	C8	sing	1.42Å	1.43Å	Aromatic
C7	N11	sing	1.39Å	1.42Å
C8	N9	doub	1.33Å	1.37Å	Aromatic
N9	C10	sing	1.31Å	1.32Å	Aromatic
N11	S12	sing	1.66Å	1.63Å
S12	O13	doub	1.42Å	1.43Å
S12	O14	doub	1.42Å	1.43Å
S12	C15	sing	1.76Å	1.76Å
C15	C20	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	CL22	sing	1.74Å	1.74Å
C19	C20	sing	1.38Å	1.38Å	Aromatic
C19	CL21	sing	1.74Å	1.74Å
C23	O24	doub	1.22Å	1.22Å
C23	O25	sing	1.35Å	1.30Å
C6	H29	sing	1.08Å	1.08Å
C20	H34	sing	1.08Å	1.08Å
C16	H32	sing	1.08Å	1.08Å
C1	H26	sing	1.08Å	1.08Å
C2	H27	sing	1.08Å	1.08Å
C5	H28	sing	1.08Å	1.08Å
C10	H30	sing	1.08Å	1.08Å
N11	H31	sing	0.97Å	1.00Å
C17	H33	sing	1.08Å	1.08Å
O25	H35	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C1	C2	118.9°	119.8°
C1	C10	N9	124.4°	121.7°
C10	C1	H26	120.5°	120.1°
C1	C10	H30	117.8°	119.1°
C1	C2	C3	120.0°	118.1°
C2	C1	H26	120.6°	120.1°
C1	C2	H27	120.0°	121.0°
C2	C3	C8	116.7°	119.3°
C2	C3	C4	125.0°	121.5°
C3	C2	H27	120.0°	121.0°
C8	C3	C4	118.3°	119.2°
C3	C8	C7	119.8°	119.2°
C3	C8	N9	122.6°	119.8°
C3	C4	C5	120.0°	118.9°
C3	C4	C23	122.9°	120.6°
C5	C4	C23	116.8°	120.5°
C4	C5	C6	121.4°	120.6°
C4	C5	H28	119.3°	119.7°
C4	C23	O24	120.3°	120.0°
C4	C23	O25	116.6°	120.0°
C5	C6	C7	120.8°	121.6°
C5	C6	H29	119.6°	119.2°
C6	C5	H28	119.3°	119.7°
C6	C7	C8	119.6°	120.5°
C6	C7	N11	124.1°	119.7°
C7	C6	H29	119.6°	119.2°
C8	C7	N11	116.2°	119.8°
C7	C8	N9	117.6°	121.1°
C7	N11	S12	125.8°	120.0°
C7	N11	H31	105.2°	119.9°
C8	N9	C10	117.3°	121.4°
N9	C10	H30	117.8°	119.2°
N11	S12	O13	105.6°	106.4°
N11	S12	O14	107.7°	106.4°
N11	S12	C15	107.2°	107.2°
S12	N11	H31	105.2°	120.0°
O13	S12	O14	119.5°	123.2°
O13	S12	C15	108.2°	106.4°
O14	S12	C15	107.9°	106.4°
S12	C15	C20	119.2°	120.0°
S12	C15	C16	119.6°	120.0°
C20	C15	C16	121.2°	120.0°
C15	C20	C19	118.9°	120.0°
C15	C20	H34	120.6°	120.0°
C15	C16	C17	119.4°	120.1°
C15	C16	H32	120.3°	120.0°
C16	C17	C18	120.2°	120.0°
C17	C16	H32	120.3°	119.9°
C16	C17	H33	119.9°	120.0°
C17	C18	C19	119.9°	119.9°
C17	C18	CL22	118.7°	120.1°
C18	C17	H33	119.9°	120.0°
C19	C18	CL22	121.4°	120.0°
C18	C19	C20	120.4°	120.0°
C18	C19	CL21	121.1°	120.0°
C20	C19	CL21	118.5°	120.0°
C19	C20	H34	120.6°	120.0°
O24	C23	O25	123.1°	120.0°
C23	O25	H35	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C1	C2	H26	180.0°	179.3°
C10	C1	C2	C3	0.4°	0.2°
C1	C10	N9	C8	0.5°	1.0°
C1	C10	N9	H30	180.0°	179.3°
C10	C1	C2	H27	179.6°	179.8°
C1	C2	C3	H27	180.0°	180.0°
C1	C2	C3	C8	1.1°	0.0°
C1	C2	C3	C4	177.8°	180.0°
C2	C1	C10	N9	0.5°	0.7°
C2	C1	C10	H30	179.5°	180.0°
C2	C3	C8	C4	179.0°	180.0°
C2	C3	C4	C5	178.3°	180.0°
C2	C3	C4	C23	7.7°	0.3°
C2	C3	C8	C7	179.8°	179.5°
C2	C3	C8	N9	1.1°	0.3°
C3	C2	C1	H26	179.6°	179.5°
C8	C3	C4	C5	0.6°	0.0°
C8	C3	C4	C23	173.4°	179.7°
C3	C8	C7	C6	1.5°	0.8°
C3	C8	C7	N9	179.1°	179.2°
C3	C8	C7	N11	176.8°	179.2°
C3	C8	N9	C10	0.3°	0.8°
C8	C3	C2	H27	178.9°	180.0°
C3	C4	C5	C23	174.3°	179.7°
C3	C4	C5	C6	2.2°	0.2°
C4	C3	C8	C7	1.2°	0.5°
C4	C3	C8	N9	177.9°	179.7°
C3	C4	C23	O24	144.0°	5.5°
C3	C4	C23	O25	36.2°	174.5°
C4	C3	C2	H27	2.2°	0.0°
C3	C4	C5	H28	177.8°	179.7°
C4	C5	C6	H28	180.0°	179.9°
C4	C5	C6	C7	1.9°	0.1°
C5	C4	C23	O24	30.2°	174.3°
C5	C4	C23	O25	149.7°	5.7°
C4	C5	C6	H29	178.1°	179.5°
C23	C4	C5	C6	172.2°	179.9°
C4	C23	O24	O25	179.8°	180.0°
C23	C4	C5	H28	7.8°	0.0°
C4	C23	O25	H35	179.8°	180.0°
C5	C6	C7	H29	180.0°	179.4°
C5	C6	C7	C8	0.0°	0.6°
C5	C6	C7	N11	178.2°	179.5°
C6	C7	C8	N11	178.3°	180.0°
C6	C7	C8	N9	177.6°	180.0°
C6	C7	N11	S12	26.7°	35.6°
C7	C6	C5	H28	178.1°	180.0°
C6	C7	N11	H31	148.9°	144.4°
C7	C8	N9	C10	179.4°	180.0°
C8	C7	N11	S12	155.0°	144.4°
C8	C7	C6	H29	180.0°	180.0°
C8	C7	N11	H31	32.8°	35.6°
N11	C7	C8	N9	4.0°	0.0°
C7	N11	S12	H31	122.2°	180.0°
C7	N11	S12	O13	157.2°	173.6°
C7	N11	S12	O14	28.3°	53.5°
C7	N11	S12	C15	87.6°	60.0°
N11	C7	C6	H29	1.8°	0.1°
C8	N9	C10	H30	179.4°	179.7°
N9	C10	C1	H26	179.5°	180.0°
N11	S12	O13	O14	121.5°	122.9°
N11	S12	O13	C15	114.6°	114.1°
N11	S12	O14	C15	115.5°	114.1°
N11	S12	C15	C20	8.5°	90.0°
N11	S12	C15	C16	169.8°	90.0°
O13	S12	O14	C15	124.1°	123.0°
O13	S12	C15	C20	105.0°	23.5°
O13	S12	C15	C16	76.7°	156.4°
O13	S12	N11	H31	35.0°	6.4°
O14	S12	C15	C20	124.3°	156.5°
O14	S12	C15	C16	54.0°	23.5°
O14	S12	N11	H31	93.8°	126.5°
S12	C15	C20	C16	178.3°	180.0°
S12	C15	C16	C17	178.2°	180.0°
S12	C15	C20	C19	177.7°	179.7°
S12	C15	C20	H34	2.3°	0.0°
S12	C15	C16	H32	1.8°	0.2°
C15	S12	N11	H31	150.2°	119.9°
C20	C15	C16	C17	0.2°	0.0°
C15	C20	C19	C18	1.0°	0.3°
C15	C20	C19	H34	180.0°	179.7°
C15	C20	C19	CL21	176.6°	179.8°
C20	C15	C16	H32	179.8°	179.8°
C15	C16	C17	H32	180.0°	179.8°
C15	C16	C17	C18	0.1°	0.2°
C16	C15	C20	C19	0.7°	0.3°
C16	C15	C20	H34	179.3°	180.0°
C15	C16	C17	H33	180.0°	179.7°
C16	C17	C18	H33	180.0°	180.0°
C16	C17	C18	C19	0.3°	0.2°
C16	C17	C18	CL22	178.4°	179.8°
C17	C18	C19	CL22	178.6°	180.0°
C17	C18	C19	C20	0.8°	0.1°
C17	C18	C19	CL21	176.7°	180.0°
C18	C17	C16	H32	180.0°	180.0°
C18	C19	C20	CL21	177.6°	179.9°
C18	C19	C20	H34	179.0°	180.0°
C19	C18	C17	H33	179.7°	179.8°
CL22	C18	C19	C20	177.9°	180.0°
CL22	C18	C19	CL21	4.6°	0.0°
CL22	C18	C17	H33	1.6°	0.3°
CL21	C19	C20	H34	3.4°	0.0°
O24	C23	O25	H35	0.0°	0.0°
H29	C6	C5	H28	1.9°	0.6°
H32	C16	C17	H33	0.0°	0.1°
H26	C1	C2	H27	0.4°	0.5°
H26	C1	C10	H30	0.5°	0.7°

Release date:	2024-11-27
Definition date:	2024-03-04
Last modified:	2024-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	9AV5