A1B7R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C5	sing	1.38Å	1.39Å	Aromatic
C5	N1	doub	1.32Å	1.34Å	Aromatic
N1	C6	sing	1.33Å	1.35Å	Aromatic
C6	C7	sing	1.48Å	1.47Å
C7	N2	doub	1.32Å	1.34Å	Aromatic
N2	N3	sing	1.40Å	1.36Å	Aromatic
N3	C8	sing	1.35Å	1.33Å	Aromatic
C8	C9	doub	1.37Å	1.38Å	Aromatic
C9	C10	sing	1.48Å	1.48Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C12	N4	doub	1.31Å	1.32Å	Aromatic
N4	C13	sing	1.34Å	1.37Å	Aromatic
C13	C14	doub	1.42Å	1.42Å	Aromatic
C14	C15	sing	1.40Å	1.42Å	Aromatic
C15	C16	doub	1.36Å	1.36Å	Aromatic
C16	C17	sing	1.39Å	1.40Å	Aromatic
C17	C18	doub	1.36Å	1.36Å	Aromatic
C4	C6	doub	1.39Å	1.38Å	Aromatic
C7	C9	sing	1.46Å	1.41Å	Aromatic
C10	C14	sing	1.42Å	1.42Å	Aromatic
C13	C18	sing	1.41Å	1.41Å	Aromatic
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å
C18	H14	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
N3	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	122.1°	120.3°
C1	C2	C5	121.1°	120.3°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.4°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C3	C4	120.7°	118.5°
C3	C2	C5	116.8°	119.4°
C2	C3	H4	119.7°	120.8°
C3	C4	C6	118.5°	119.1°
C4	C3	H4	119.7°	120.7°
C3	C4	H5	120.8°	120.4°
C2	C5	N1	123.8°	120.9°
C2	C5	H6	118.1°	119.6°
C5	N1	C6	118.2°	121.6°
N1	C5	H6	118.1°	119.6°
N1	C6	C7	117.2°	119.7°
N1	C6	C4	122.1°	120.6°
C6	C7	N2	121.4°	126.5°
C7	C6	C4	120.6°	119.7°
C6	C7	C9	129.5°	126.5°
C7	N2	N3	106.4°	108.8°
N2	C7	C9	109.0°	107.0°
N2	N3	C8	111.5°	109.5°
N2	N3	H7	124.3°	125.3°
N3	C8	C9	107.2°	108.1°
N3	C8	H8	126.4°	126.0°
C8	N3	H7	124.2°	125.3°
C8	C9	C10	125.7°	126.7°
C8	C9	C7	105.9°	106.7°
C9	C8	H8	126.4°	126.0°
C9	C10	C11	119.5°	121.1°
C10	C9	C7	128.4°	126.6°
C9	C10	C14	122.3°	121.1°
C10	C11	C12	119.8°	119.6°
C11	C10	C14	118.2°	117.8°
C10	C11	H9	120.1°	120.2°
C11	C12	N4	123.7°	121.9°
C12	C11	H9	120.1°	120.2°
C11	C12	H10	118.1°	119.1°
C12	N4	C13	118.1°	121.8°
N4	C12	H10	118.1°	119.0°
N4	C13	C14	122.2°	120.0°
N4	C13	C18	118.6°	121.0°
C13	C14	C15	119.0°	119.8°
C13	C14	C10	118.0°	118.9°
C14	C13	C18	119.2°	119.0°
C14	C15	C16	120.2°	119.6°
C15	C14	C10	123.0°	121.3°
C14	C15	H11	119.9°	120.2°
C15	C16	C17	120.4°	120.8°
C16	C15	H11	119.9°	120.2°
C15	C16	H12	119.8°	119.5°
C16	C17	C18	121.0°	121.0°
C17	C16	H12	119.8°	119.6°
C16	C17	H13	119.5°	119.5°
C17	C18	C13	120.2°	119.8°
C18	C17	H13	119.5°	119.5°
C17	C18	H14	119.9°	120.1°
C6	C4	H5	120.7°	120.5°
C13	C18	H14	119.9°	120.1°
H3	C1	H1	109.5°	109.4°
H3	C1	H2	109.5°	109.4°
H1	C1	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C5	179.7°	179.7°
C1	C2	C3	C4	179.2°	180.0°
C1	C2	C5	N1	179.7°	179.9°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C1	C2	C3	H4	0.7°	0.1°
C1	C2	C5	H6	0.3°	0.0°
C2	C3	C4	H4	180.0°	180.0°
C3	C2	C5	N1	0.0°	0.2°
C2	C3	C4	C6	0.3°	0.0°
C3	C2	C1	H3	90.2°	90.0°
C3	C2	C1	H1	149.8°	150.0°
C3	C2	C1	H2	29.9°	29.9°
C2	C3	C4	H5	179.7°	180.0°
C3	C2	C5	H6	180.0°	179.7°
C4	C3	C2	C5	0.4°	0.3°
C3	C4	C6	N1	1.6°	0.3°
C3	C4	C6	C7	179.0°	180.0°
C3	C4	C6	H5	180.0°	180.0°
C2	C5	N1	H6	180.0°	179.9°
C2	C5	N1	C6	1.3°	0.1°
C5	C2	C1	H3	90.2°	90.3°
C5	C2	C1	H1	29.8°	29.7°
C5	C2	C1	H2	149.8°	149.7°
C5	C2	C3	H4	179.6°	179.8°
C5	N1	C6	C7	179.5°	180.0°
C5	N1	C6	C4	2.1°	0.3°
N1	C6	C7	C4	177.5°	179.7°
N1	C6	C7	N2	38.0°	155.3°
N1	C6	C7	C9	140.5°	24.4°
N1	C6	C4	H5	178.4°	179.7°
C6	N1	C5	H6	178.8°	180.0°
C6	C7	N2	C9	178.8°	179.7°
C6	C7	N2	N3	179.9°	179.9°
C6	C7	C9	C8	179.5°	179.9°
C6	C7	C9	C10	1.0°	0.1°
C7	C6	C4	H5	1.0°	0.1°
C7	N2	N3	C8	0.9°	0.2°
N2	C7	C9	C8	0.8°	0.2°
N2	C7	C9	C10	177.7°	179.8°
N2	C7	C6	C4	139.5°	25.0°
C7	N2	N3	H7	179.0°	180.0°
N2	N3	C8	H7	180.0°	179.9°
N2	N3	C8	C9	0.4°	0.0°
N3	N2	C7	C9	1.1°	0.2°
N2	N3	C8	H8	179.6°	179.9°
N3	C8	C9	H8	180.0°	179.9°
N3	C8	C9	C10	178.3°	179.9°
N3	C8	C9	C7	0.3°	0.1°
C8	C9	C10	C7	178.3°	180.0°
C8	C9	C10	C11	129.0°	65.0°
C8	C9	C10	C14	50.1°	115.3°
C9	C8	N3	H7	179.6°	179.9°
C9	C10	C11	C14	179.1°	179.7°
C9	C10	C11	C12	179.2°	179.7°
C9	C10	C14	C13	179.4°	179.7°
C9	C10	C14	C15	1.1°	0.3°
C9	C10	C11	H9	0.8°	0.3°
C10	C9	C8	H8	1.7°	0.0°
C10	C11	C12	H9	180.0°	180.0°
C10	C11	C12	N4	0.6°	0.1°
C11	C10	C14	C13	0.3°	0.0°
C11	C10	C14	C15	179.8°	180.0°
C11	C10	C9	C7	49.3°	115.0°
C10	C11	C12	H10	179.4°	180.0°
C11	C12	N4	H10	180.0°	179.9°
C11	C12	N4	C13	1.0°	0.1°
C12	C11	C10	C14	0.1°	0.0°
C12	N4	C13	C14	0.7°	0.1°
C12	N4	C13	C18	179.5°	179.9°
N4	C12	C11	H9	179.4°	179.9°
N4	C13	C14	C18	179.8°	180.0°
N4	C13	C14	C15	179.5°	180.0°
N4	C13	C18	C17	179.5°	180.0°
N4	C13	C14	C10	0.1°	0.0°
C13	N4	C12	H10	179.0°	180.0°
N4	C13	C18	H14	0.5°	0.1°
C13	C14	C15	C10	179.5°	180.0°
C13	C14	C15	C16	0.3°	0.0°
C14	C13	C18	C17	0.3°	0.1°
C13	C14	C15	H11	179.7°	180.0°
C14	C13	C18	H14	179.7°	179.9°
C14	C15	C16	H11	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.0°
C15	C14	C13	C18	0.3°	0.1°
C14	C15	C16	H12	179.8°	179.9°
C15	C16	C17	H12	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.0°
C16	C15	C14	C10	179.8°	180.0°
C15	C16	C17	H13	179.8°	179.9°
C16	C17	C18	H13	180.0°	179.9°
C16	C17	C18	C13	0.2°	0.0°
C17	C16	C15	H11	179.8°	179.9°
C16	C17	C18	H14	179.8°	179.9°
C17	C18	C13	H14	180.0°	179.9°
C18	C17	C16	H12	179.8°	180.0°
C4	C6	C7	C9	42.0°	155.3°
C6	C4	C3	H4	179.7°	180.0°
C7	C9	C10	C14	131.6°	64.7°
C7	C9	C8	H8	179.7°	180.0°
C10	C14	C13	C18	179.8°	180.0°
C14	C10	C11	H9	179.9°	180.0°
C10	C14	C15	H11	0.2°	0.1°
C13	C18	C17	H13	179.8°	180.0°
H3	C1	H1	H2	120.0°	120.0°
H9	C11	C12	H10	0.6°	0.0°
H11	C15	C16	H12	0.2°	0.0°
H12	C16	C17	H13	0.2°	0.0°
H13	C17	C18	H14	0.2°	0.2°
H4	C3	C4	H5	0.3°	0.0°
H8	C8	N3	H7	0.4°	0.0°

Release date:	2025-10-08
Definition date:	2025-04-04
Last modified:	2025-10-03
Release status:	REL
Processing site:	RCSB
Derived from:	9NZL