A1BX1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.46Å	1.47Å
C2	C3	sing	1.54Å	1.51Å
C3	S4	sing	1.82Å	1.79Å
S4	C5	sing	1.77Å	1.75Å
C5	C6	sing	1.47Å	1.48Å
C6	C7	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	N9	doub	1.32Å	1.34Å	Aromatic
N9	C10	sing	1.33Å	1.34Å	Aromatic
C10	C11	doub	1.41Å	1.41Å	Aromatic
C11	C12	sing	1.46Å	1.43Å	Aromatic
C12	C13	doub	1.34Å	1.36Å	Aromatic
C13	N14	sing	1.37Å	1.37Å	Aromatic
C5	C15	doub	1.33Å	1.35Å
N1	C16	sing	1.39Å	1.42Å
C16	N17	doub	1.33Å	1.33Å	Aromatic
N17	C18	sing	1.32Å	1.34Å	Aromatic
C18	N19	doub	1.32Å	1.33Å	Aromatic
N19	C20	sing	1.33Å	1.33Å	Aromatic
C20	C21	doub	1.38Å	1.38Å	Aromatic
C15	N1	sing	1.38Å	1.35Å
C11	C6	sing	1.41Å	1.40Å	Aromatic
N14	C10	sing	1.37Å	1.36Å	Aromatic
C21	C16	sing	1.40Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C2	H2B	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
N14	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	C3	111.9°	108.6°
C2	N1	C16	119.3°	118.7°
C2	N1	C15	118.2°	122.6°
N1	C2	H2B	108.9°	109.6°
N1	C2	H2A	108.8°	109.6°
C2	C3	S4	112.7°	107.8°
C3	C2	H2B	108.9°	109.6°
C3	C2	H2A	108.9°	109.6°
C2	C3	H3A	108.7°	109.8°
C2	C3	H3B	108.7°	109.8°
C3	S4	C5	92.7°	102.3°
S4	C3	H3A	108.7°	109.8°
S4	C3	H3B	108.6°	109.8°
S4	C5	C6	114.6°	119.3°
S4	C5	C15	122.1°	121.4°
C5	C6	C7	119.5°	121.1°
C6	C5	C15	123.3°	119.3°
C5	C6	C11	122.1°	121.1°
C6	C7	C8	119.3°	119.2°
C7	C6	C11	118.4°	117.8°
C6	C7	H7	120.4°	120.4°
C7	C8	N9	124.3°	121.8°
C8	C7	H7	120.3°	120.4°
C7	C8	H8	117.8°	119.1°
C8	N9	C10	115.7°	122.0°
N9	C8	H8	117.9°	119.2°
N9	C10	C11	125.6°	119.9°
N9	C10	N14	125.9°	133.1°
C10	C11	C12	106.3°	106.3°
C10	C11	C6	116.7°	119.3°
C11	C10	N14	108.4°	107.0°
C11	C12	C13	106.8°	106.9°
C12	C11	C6	137.0°	134.4°
C11	C12	H12	126.6°	126.5°
C12	C13	N14	110.2°	109.8°
C12	C13	H13	124.9°	125.0°
C13	C12	H12	126.6°	126.6°
C13	N14	C10	108.2°	110.0°
N14	C13	H13	124.9°	125.1°
C13	N14	H14	125.9°	125.0°
C5	C15	N1	124.0°	124.7°
C5	C15	H15	118.0°	117.6°
N1	C16	N17	114.6°	120.5°
C16	N1	C15	122.4°	118.7°
N1	C16	C21	122.5°	120.5°
C16	N17	C18	115.2°	120.7°
N17	C16	C21	122.8°	118.9°
N17	C18	N19	127.8°	121.8°
N17	C18	H18	116.1°	119.0°
C18	N19	C20	114.9°	121.0°
N19	C18	H18	116.1°	119.1°
N19	C20	C21	123.6°	119.2°
N19	C20	H20	118.2°	120.4°
C20	C21	C16	115.8°	118.3°
C21	C20	H20	118.2°	120.4°
C20	C21	H21	122.1°	120.9°
N1	C15	H15	118.0°	117.6°
C10	N14	H14	125.9°	125.0°
C16	C21	H21	122.1°	120.8°
H2B	C2	H2A	109.5°	109.7°
H3A	C3	H3B	109.5°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	C3	H2B	120.4°	119.8°
N1	C2	C3	H2A	120.3°	119.7°
N1	C2	C3	S4	56.4°	64.1°
C2	N1	C15	C5	39.4°	17.4°
C2	N1	C16	C15	177.9°	179.8°
C2	N1	C16	N17	175.0°	168.5°
C2	N1	C16	C21	3.7°	11.4°
C2	N1	C15	H15	140.7°	162.6°
N1	C2	H2B	H2A	118.9°	120.4°
N1	C2	C3	H3A	64.1°	55.4°
N1	C2	C3	H3B	176.8°	176.3°
C2	C3	S4	H3A	120.5°	119.6°
C2	C3	S4	H3B	120.5°	119.5°
C2	C3	S4	C5	58.7°	45.8°
C3	C2	N1	C16	176.9°	127.9°
C3	C2	N1	C15	5.0°	52.3°
C3	C2	H2B	H2A	118.9°	120.4°
C2	C3	H3A	H3B	118.6°	120.8°
C3	S4	C5	C6	159.3°	164.2°
C3	S4	C5	C15	20.8°	15.3°
S4	C3	C2	H2B	176.7°	176.1°
S4	C3	C2	H2A	63.9°	55.6°
S4	C3	H3A	H3B	118.5°	120.8°
S4	C5	C6	C15	179.8°	179.5°
S4	C5	C6	C7	34.4°	123.3°
S4	C5	C15	N1	26.2°	0.1°
S4	C5	C6	C11	145.2°	56.5°
S4	C5	C15	H15	153.8°	179.9°
C5	S4	C3	H3A	61.7°	73.8°
C5	S4	C3	H3B	179.2°	165.3°
C5	C6	C7	C11	179.6°	179.8°
C5	C6	C7	C8	179.4°	180.0°
C5	C6	C11	C10	179.6°	180.0°
C5	C6	C11	C12	0.6°	0.1°
C6	C5	C15	N1	153.6°	179.5°
C5	C6	C7	H7	0.5°	0.0°
C6	C5	C15	H15	26.4°	0.6°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	N9	0.3°	0.0°
C7	C6	C11	C10	0.0°	0.3°
C7	C6	C11	C12	179.0°	179.7°
C7	C6	C5	C15	145.7°	56.3°
C6	C7	C8	H8	179.7°	180.0°
C7	C8	N9	H8	180.0°	180.0°
C7	C8	N9	C10	0.3°	0.3°
C8	C7	C6	C11	0.2°	0.3°
C8	N9	C10	C11	0.1°	0.3°
C8	N9	C10	N14	179.0°	179.6°
N9	C8	C7	H7	179.7°	179.9°
N9	C10	C11	N14	179.3°	179.9°
N9	C10	C11	C12	179.3°	180.0°
N9	C10	N14	C13	179.3°	179.9°
N9	C10	C11	C6	0.0°	0.0°
C10	N9	C8	H8	179.7°	179.7°
N9	C10	N14	H14	0.6°	0.1°
C10	C11	C12	C6	179.1°	179.9°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	N14	C13	0.0°	0.0°
C10	C11	C12	H12	179.9°	180.0°
C11	C10	N14	H14	179.9°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	N14	0.1°	0.0°
C12	C11	C10	N14	0.0°	0.0°
C11	C12	C13	H13	179.9°	180.0°
C12	C13	N14	H13	180.0°	180.0°
C13	C12	C11	C6	179.1°	179.9°
C12	C13	N14	C10	0.1°	0.0°
C12	C13	N14	H14	179.9°	180.0°
C13	N14	C10	H14	180.0°	180.0°
N14	C13	C12	H12	179.9°	180.0°
C5	C15	N1	C16	138.6°	162.9°
C5	C15	N1	H15	180.0°	179.9°
C15	C5	C6	C11	34.7°	124.0°
N1	C16	N17	C21	178.7°	180.0°
N1	C16	N17	C18	178.7°	180.0°
N1	C16	C21	C20	178.6°	180.0°
C16	N1	C15	H15	41.4°	17.2°
N1	C16	C21	H21	1.4°	0.0°
C16	N1	C2	H2B	56.6°	8.1°
C16	N1	C2	H2A	62.7°	112.3°
C16	N17	C18	N19	0.0°	0.2°
N17	C16	C21	C20	0.0°	0.0°
N17	C16	N1	C15	2.9°	11.7°
N17	C16	C21	H21	180.0°	180.0°
C16	N17	C18	H18	180.0°	179.8°
N17	C18	N19	H18	180.0°	179.5°
N17	C18	N19	C20	0.0°	0.5°
C18	N17	C16	C21	0.0°	0.0°
C18	N19	C20	C21	0.0°	0.5°
C18	N19	C20	H20	180.0°	179.8°
N19	C20	C21	H20	180.0°	179.7°
N19	C20	C21	C16	0.0°	0.3°
N19	C20	C21	H21	180.0°	179.7°
C20	N19	C18	H18	180.0°	179.9°
C20	C21	C16	H21	180.0°	180.0°
C15	N1	C16	C21	178.4°	168.4°
C15	N1	C2	H2B	125.4°	172.1°
C15	N1	C2	H2A	115.3°	67.4°
C6	C11	C10	N14	179.3°	179.9°
C11	C6	C7	H7	179.8°	179.8°
C6	C11	C12	H12	0.9°	0.0°
C10	N14	C13	H13	179.9°	180.0°
C16	C21	C20	H20	180.0°	180.0°
H7	C7	C8	H8	0.3°	0.0°
H13	C13	C12	H12	0.1°	0.0°
H13	C13	N14	H14	0.1°	0.0°
H20	C20	C21	H21	0.0°	0.0°
H2B	C2	C3	H3A	56.3°	64.3°
H2B	C2	C3	H3B	62.8°	56.6°
H2A	C2	C3	H3A	175.6°	175.2°
H2A	C2	C3	H3B	56.5°	63.9°

Release date:	2026-03-04
Definition date:	2025-02-24
Last modified:	2026-02-27
Release status:	REL
Processing site:	RCSB
Derived from:	9NFS