A1CAA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.38Å	1.34Å	Aromatic
C2	C7	sing	1.39Å	1.37Å	Aromatic
C2	F19	sing	1.35Å	1.35Å
C3	C4	sing	1.39Å	1.36Å	Aromatic
C4	C5	doub	1.41Å	1.42Å	Aromatic
C4	N8	sing	1.38Å	1.50Å
C5	C6	sing	1.40Å	1.42Å	Aromatic
C5	C8	sing	1.47Å	1.50Å
C6	C7	doub	1.38Å	1.40Å	Aromatic
C6	F18	sing	1.35Å	1.35Å
C8	C9	sing	1.41Å	1.46Å
C8	O17	doub	1.22Å	1.40Å
N8	C10	sing	1.36Å	1.48Å
C9	C10	doub	1.36Å	1.36Å
C10	C11	sing	1.48Å	1.51Å
C11	C12	doub	1.39Å	1.36Å	Aromatic
C11	C16	sing	1.40Å	1.37Å	Aromatic
C12	C13	sing	1.39Å	1.37Å	Aromatic
C13	C14	doub	1.40Å	1.39Å	Aromatic
C13	C20	sing	1.43Å	1.51Å
C14	C15	sing	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C20	N21	trip	1.14Å	1.13Å
C9	H92	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
N8	HN8	sing	0.97Å	1.00Å
C16	S1	sing	1.76Å	17.53Å
S1	C1	sing	1.81Å	0.00Å
S1	O1	doub	1.42Å	0.00Å
S1	O2	doub	1.42Å	0.00Å
C1	H1	sing	1.09Å	0.00Å
C1	H2	sing	1.09Å	0.00Å
C1	H4	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C7	124.3°	120.6°
C3	C2	F19	117.6°	119.7°
C2	C3	C4	119.4°	119.9°
C2	C3	H3	120.3°	120.0°
C7	C2	F19	118.1°	119.7°
C2	C7	C6	117.3°	120.4°
C2	C7	H7	121.3°	119.8°
C3	C4	C5	121.1°	119.5°
C3	C4	N8	120.0°	120.9°
C4	C3	H3	120.3°	120.1°
C5	C4	N8	118.9°	119.6°
C4	C5	C6	117.2°	120.1°
C4	C5	C8	119.8°	118.7°
C4	N8	C10	119.4°	121.5°
C4	N8	HN8	120.3°	119.3°
C6	C5	C8	123.0°	121.3°
C5	C6	C7	120.6°	119.5°
C5	C6	F18	120.1°	120.2°
C5	C8	C9	119.8°	118.0°
C5	C8	O17	122.2°	121.0°
C7	C6	F18	119.4°	120.3°
C6	C7	H7	121.4°	119.8°
C9	C8	O17	118.0°	121.0°
C8	C9	C10	120.6°	120.0°
C8	C9	H92	119.7°	120.0°
N8	C10	C9	121.6°	122.2°
N8	C10	C11	113.4°	118.9°
C10	N8	HN8	120.3°	119.2°
C9	C10	C11	125.0°	118.9°
C10	C9	H92	119.7°	120.0°
C10	C11	C12	112.1°	120.0°
C10	C11	C16	126.8°	120.1°
C12	C11	C16	121.1°	119.9°
C11	C12	C13	120.5°	119.7°
C11	C12	H12	119.7°	120.2°
C11	C16	C15	119.0°	120.2°
C11	C16	S1	5.7°	119.9°
C12	C13	C14	120.3°	119.8°
C12	C13	C20	114.6°	120.1°
C13	C12	H12	119.8°	120.1°
C14	C13	C20	125.1°	120.1°
C13	C14	C15	118.9°	120.2°
C13	C14	H14	120.5°	119.9°
C13	C20	N21	179.0°	180.0°
C14	C15	C16	120.2°	120.3°
C14	C15	H15	119.9°	119.8°
C15	C14	H14	120.6°	119.9°
C16	C15	H15	119.9°	119.9°
C15	C16	S1	122.2°	119.9°
C16	S1	C1	90.0°	104.4°
C16	S1	O1	90.0°	104.3°
C16	S1	O2	90.0°	104.3°
C1	S1	O1	90.0°	110.5°
C1	S1	O2	90.0°	110.5°
S1	C1	H1	90.0°	109.5°
S1	C1	H2	90.0°	109.5°
S1	C1	H4	90.0°	109.5°
O1	S1	O2	90.0°	121.1°
H1	C1	H2	90.0°	109.5°
H1	C1	H4	90.0°	109.5°
H2	C1	H4	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C7	F19	179.7°	179.9°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.1°
C2	C3	C4	N8	179.5°	179.9°
C3	C2	C7	C6	0.3°	0.1°
C3	C2	C7	H7	179.7°	180.0°
C7	C2	C3	C4	0.1°	0.1°
C2	C7	C6	C5	0.6°	0.1°
C2	C7	C6	H7	180.0°	179.9°
C2	C7	C6	F18	179.3°	179.9°
C7	C2	C3	H3	179.9°	180.0°
F19	C2	C3	C4	179.6°	180.0°
F19	C2	C7	C6	179.4°	180.0°
F19	C2	C7	H7	0.6°	0.1°
F19	C2	C3	H3	0.4°	0.1°
C3	C4	C5	N8	179.6°	179.9°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C5	C8	179.5°	179.7°
C3	C4	N8	C10	179.5°	179.3°
C3	C4	N8	HN8	0.5°	0.0°
C4	C5	C6	C8	179.1°	179.8°
C4	C5	C6	C7	0.6°	0.1°
C4	C5	C6	F18	179.3°	180.0°
C4	C5	C8	C9	0.3°	0.1°
C4	C5	C8	O17	179.3°	180.0°
C5	C4	N8	C10	0.9°	0.6°
C5	C4	C3	H3	179.9°	180.0°
C5	C4	N8	HN8	179.1°	179.9°
N8	C4	C5	C6	179.2°	179.9°
N8	C4	C5	C8	0.1°	0.2°
C4	N8	C10	HN8	180.0°	179.3°
C4	N8	C10	C9	1.8°	0.6°
C4	N8	C10	C11	179.9°	179.4°
N8	C4	C3	H3	0.5°	0.1°
C5	C6	C7	F18	179.9°	179.9°
C6	C5	C8	C9	179.4°	179.8°
C6	C5	C8	O17	0.2°	0.2°
C5	C6	C7	H7	179.4°	180.0°
C8	C5	C6	C7	179.7°	179.7°
C8	C5	C6	F18	0.2°	0.1°
C5	C8	C9	O17	179.6°	180.0°
C5	C8	C9	C10	0.6°	0.1°
C5	C8	C9	H92	179.4°	179.7°
F18	C6	C7	H7	0.7°	0.1°
C8	C9	C10	N8	1.7°	0.3°
C8	C9	C10	H92	180.0°	179.8°
C8	C9	C10	C11	179.5°	179.7°
O17	C8	C9	C10	179.8°	180.0°
O17	C8	C9	H92	0.2°	0.3°
N8	C10	C9	C11	177.9°	180.0°
N8	C10	C11	C12	46.2°	67.2°
N8	C10	C11	C16	130.7°	112.5°
N8	C10	C9	H92	178.3°	180.0°
C9	C10	C11	C12	131.8°	112.8°
C9	C10	C11	C16	51.2°	67.5°
C9	C10	N8	HN8	178.1°	180.0°
C10	C11	C12	C16	177.1°	179.7°
C10	C11	C12	C13	177.8°	180.0°
C10	C11	C16	C15	178.3°	180.0°
C11	C10	C9	H92	0.5°	0.0°
C10	C11	C12	H12	2.2°	0.0°
C11	C10	N8	HN8	0.0°	0.0°
C10	C11	C16	S1	53.5°	0.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.3°	0.0°
C11	C12	C13	C20	179.5°	180.0°
C12	C11	C16	C15	1.6°	0.3°
C12	C11	C16	S1	123.2°	179.8°
C16	C11	C12	C13	0.7°	0.2°
C11	C16	C15	C14	1.5°	0.1°
C11	C16	C15	S1	5.5°	180.0°
C16	C11	C12	H12	179.3°	179.7°
C11	C16	C15	H15	178.5°	180.0°
C11	C16	S1	C1	90.0°	63.4°
C11	C16	S1	O1	90.0°	52.7°
C11	C16	S1	O2	90.0°	179.4°
C12	C13	C14	C20	179.0°	180.0°
C12	C13	C14	C15	0.4°	0.2°
C12	C13	C20	N21	9.1°	141.0°
C12	C13	C14	H14	179.6°	180.0°
C13	C14	C15	H14	180.0°	179.8°
C13	C14	C15	C16	0.5°	0.2°
C14	C13	C20	N21	171.8°	39.0°
C14	C13	C12	H12	179.7°	179.9°
C13	C14	C15	H15	179.5°	179.7°
C20	C13	C14	C15	179.4°	179.8°
C20	C13	C12	H12	0.6°	0.0°
C20	C13	C14	H14	0.6°	0.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	S1	4.0°	180.0°
C16	C15	C14	H14	179.5°	180.0°
C15	C16	S1	C1	90.0°	116.7°
C15	C16	S1	O1	90.0°	127.3°
C15	C16	S1	O2	90.0°	0.7°
H15	C15	C14	H14	0.5°	0.1°
H15	C15	C16	S1	176.0°	0.1°
C16	S1	C1	O1	90.0°	111.6°
C16	S1	C1	O2	90.0°	111.6°
C16	S1	O1	O2	90.0°	116.8°
C16	S1	C1	H1	90.0°	65.1°
C16	S1	C1	H2	90.0°	174.9°
C16	S1	C1	H4	90.0°	54.9°
C1	S1	O1	O2	90.0°	131.5°
S1	C1	H1	H2	90.0°	120.0°
S1	C1	H1	H4	90.0°	120.0°
S1	C1	H2	H4	90.0°	120.0°
O1	S1	C1	H1	90.0°	46.5°
O1	S1	C1	H2	90.0°	73.5°
O1	S1	C1	H4	90.0°	166.5°
O2	S1	C1	H1	90.0°	176.7°
O2	S1	C1	H2	90.0°	63.3°
O2	S1	C1	H4	90.0°	56.7°
H1	C1	H2	H4	90.0°	120.0°

Release date:	2025-05-14
Definition date:	2025-04-21
Last modified:	2025-05-09
Release status:	REL
Processing site:	RCSB
Derived from:	9O9N