A1JHB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.22Å
C1	N1	sing	1.35Å	1.37Å
N1	N2	sing	1.40Å	1.41Å
N2	C2	sing	1.35Å	1.38Å
C2	O2	doub	1.21Å	1.25Å
C2	C3	sing	1.48Å	1.41Å
C3	C4	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.36Å	Aromatic
C5	O3	sing	1.36Å	1.35Å
O3	C6	sing	1.43Å	1.43Å
C6	C7	sing	1.53Å	1.49Å
C7	C8	sing	1.51Å	1.51Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.37Å	Aromatic
C13	F1	sing	1.35Å	1.35Å
C5	C14	doub	1.39Å	1.41Å	Aromatic
C14	C15	sing	1.38Å	1.36Å	Aromatic
C15	C16	doub	1.39Å	1.39Å	Aromatic
C1	C16	sing	1.48Å	1.39Å
C3	C16	sing	1.41Å	1.39Å	Aromatic
C8	C13	sing	1.38Å	1.38Å	Aromatic
C4	H3	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
N1	H1	sing	0.97Å	1.00Å
N2	H2	sing	0.97Å	1.00Å
C15	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	118.7°	120.3°
O1	C1	C16	122.2°	120.2°
C1	N1	N2	121.5°	122.0°
N1	C1	C16	119.1°	119.5°
C1	N1	H1	119.3°	119.0°
N1	N2	C2	120.4°	121.9°
N2	N1	H1	119.2°	119.0°
N1	N2	H2	119.8°	119.0°
N2	C2	O2	120.2°	120.2°
N2	C2	C3	117.8°	119.4°
C2	N2	H2	119.8°	119.1°
O2	C2	C3	122.0°	120.3°
C2	C3	C4	119.6°	121.5°
C2	C3	C16	121.5°	118.5°
C3	C4	C5	119.8°	119.5°
C4	C3	C16	118.9°	119.9°
C3	C4	H3	120.1°	120.2°
C4	C5	O3	116.0°	119.8°
C4	C5	C14	121.2°	120.5°
C5	C4	H3	120.1°	120.2°
C5	O3	C6	118.5°	117.0°
O3	C5	C14	122.8°	119.7°
O3	C6	C7	105.6°	109.4°
O3	C6	H4	110.4°	109.5°
O3	C6	H5	110.4°	109.4°
C6	C7	C8	116.8°	109.5°
C7	C6	H4	110.4°	109.5°
C7	C6	H5	110.4°	109.5°
C6	C7	H6	107.6°	109.5°
C6	C7	H7	107.6°	109.5°
C7	C8	C9	120.1°	120.0°
C7	C8	C13	122.4°	120.0°
C8	C7	H6	107.6°	109.5°
C8	C7	H7	107.6°	109.5°
C8	C9	C10	120.5°	120.1°
C9	C8	C13	117.3°	119.9°
C8	C9	H8	119.8°	120.0°
C9	C10	C11	120.1°	120.1°
C10	C9	H8	119.7°	120.0°
C9	C10	H9	119.9°	120.0°
C10	C11	C12	120.5°	120.0°
C10	C11	H10	119.8°	120.0°
C11	C10	H9	120.0°	120.0°
C11	C12	C13	118.3°	120.0°
C12	C11	H10	119.7°	120.0°
C11	C12	H11	120.8°	120.0°
C12	C13	F1	118.6°	120.0°
C12	C13	C8	123.2°	120.0°
C13	C12	H11	120.8°	120.0°
F1	C13	C8	118.2°	120.0°
C5	C14	C15	119.4°	120.4°
C5	C14	H12	120.3°	119.8°
C14	C15	C16	120.1°	119.8°
C15	C14	H12	120.3°	119.8°
C14	C15	H13	120.0°	120.1°
C15	C16	C1	119.6°	121.6°
C15	C16	C3	120.6°	119.9°
C16	C15	H13	119.9°	120.1°
C1	C16	C3	119.8°	118.5°
H4	C6	H5	109.5°	109.5°
H6	C7	H7	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C16	178.7°	180.0°
O1	C1	N1	N2	179.2°	180.0°
O1	C1	C16	C15	0.7°	0.0°
O1	C1	C16	C3	179.8°	180.0°
O1	C1	N1	H1	0.8°	0.1°
C1	N1	N2	H1	180.0°	179.9°
C1	N1	N2	C2	0.2°	0.0°
N1	C1	C16	C15	179.4°	180.0°
N1	C1	C16	C3	1.5°	0.0°
C1	N1	N2	H2	179.8°	180.0°
N1	N2	C2	H2	180.0°	180.0°
N1	N2	C2	O2	178.9°	180.0°
N1	N2	C2	C3	0.2°	0.0°
N2	N1	C1	C16	0.5°	0.0°
N2	C2	O2	C3	178.7°	180.0°
N2	C2	C3	C4	179.8°	179.9°
N2	C2	C3	C16	1.2°	0.0°
C2	N2	N1	H1	179.9°	179.9°
O2	C2	C3	C4	1.5°	0.0°
O2	C2	C3	C16	179.9°	180.0°
O2	C2	N2	H2	1.1°	0.0°
C2	C3	C4	C16	178.7°	179.9°
C2	C3	C4	C5	179.2°	180.0°
C2	C3	C16	C15	179.1°	180.0°
C2	C3	C16	C1	1.9°	0.0°
C2	C3	C4	H3	0.8°	0.4°
C3	C2	N2	H2	179.8°	180.0°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	O3	179.2°	179.7°
C3	C4	C5	C14	0.1°	0.3°
C4	C3	C16	C15	0.4°	0.1°
C4	C3	C16	C1	179.5°	180.0°
C4	C5	O3	C14	179.1°	179.9°
C4	C5	O3	C6	157.9°	180.0°
C4	C5	C14	C15	0.7°	0.6°
C5	C4	C3	C16	0.5°	0.1°
C4	C5	C14	H12	179.3°	180.0°
C5	O3	C6	C7	163.0°	180.0°
O3	C5	C14	C15	179.8°	179.5°
O3	C5	C4	H3	0.8°	0.1°
O3	C5	C14	H12	0.2°	0.0°
C5	O3	C6	H4	77.6°	60.0°
C5	O3	C6	H5	43.6°	60.0°
O3	C6	C7	H4	119.4°	120.0°
O3	C6	C7	H5	119.4°	119.9°
O3	C6	C7	C8	81.1°	180.0°
C6	O3	C5	C14	23.0°	0.0°
O3	C6	H4	H5	121.8°	120.0°
O3	C6	C7	H6	157.8°	60.0°
O3	C6	C7	H7	40.0°	60.0°
C6	C7	C8	H6	121.1°	120.0°
C6	C7	C8	H7	121.1°	120.0°
C6	C7	C8	C9	76.0°	100.0°
C6	C7	C8	C13	108.3°	79.3°
C7	C6	H4	H5	121.7°	120.0°
C6	C7	H6	H7	116.7°	120.0°
C7	C8	C9	C13	175.9°	179.2°
C7	C8	C9	C10	177.3°	180.0°
C7	C8	C13	C12	176.9°	179.8°
C7	C8	C13	F1	3.5°	0.8°
C8	C7	C6	H4	38.3°	60.0°
C8	C7	C6	H5	159.5°	60.0°
C8	C7	H6	H7	116.7°	120.0°
C7	C8	C9	H8	2.7°	0.0°
C8	C9	C10	H8	180.0°	180.0°
C8	C9	C10	C11	1.4°	0.5°
C9	C8	C13	C12	1.1°	0.5°
C9	C8	C13	F1	179.3°	180.0°
C9	C8	C7	H6	45.1°	20.0°
C9	C8	C7	H7	162.9°	140.0°
C8	C9	C10	H9	178.6°	179.5°
C9	C10	C11	H9	180.0°	180.0°
C9	C10	C11	C12	1.0°	0.0°
C10	C9	C8	C13	1.4°	0.8°
C9	C10	C11	H10	179.0°	179.8°
C10	C11	C12	H10	180.0°	179.8°
C10	C11	C12	C13	0.7°	0.2°
C11	C10	C9	H8	178.6°	179.5°
C10	C11	C12	H11	179.3°	179.7°
C11	C12	C13	H11	180.0°	179.9°
C11	C12	C13	F1	179.6°	179.5°
C11	C12	C13	C8	0.7°	0.0°
C12	C11	C10	H9	179.0°	179.9°
C12	C13	F1	C8	179.6°	179.5°
C13	C12	C11	H10	179.3°	180.0°
F1	C13	C12	H11	0.4°	0.6°
C5	C14	C15	H12	180.0°	179.4°
C5	C14	C15	C16	0.8°	0.6°
C14	C5	C4	H3	180.0°	180.0°
C5	C14	C15	H13	179.2°	179.4°
C14	C15	C16	H13	180.0°	180.0°
C14	C15	C16	C1	178.9°	179.7°
C14	C15	C16	C3	0.2°	0.3°
C15	C16	C1	C3	179.1°	180.0°
C16	C15	C14	H12	179.2°	180.0°
C16	C1	N1	H1	179.5°	180.0°
C1	C16	C15	H13	1.2°	0.3°
C16	C3	C4	H3	179.5°	179.7°
C3	C16	C15	H13	179.8°	179.7°
C13	C8	C7	H6	130.6°	160.7°
C13	C8	C7	H7	12.7°	40.8°
C13	C8	C9	H8	178.6°	179.3°
C8	C13	C12	H11	179.3°	179.9°
H12	C14	C15	H13	0.8°	0.0°
H4	C6	C7	H6	82.8°	60.0°
H4	C6	C7	H7	159.4°	180.0°
H5	C6	C7	H6	38.4°	180.0°
H5	C6	C7	H7	79.4°	60.0°
H10	C11	C10	H9	1.0°	0.3°
H10	C11	C12	H11	0.7°	0.1°
H8	C9	C10	H9	1.4°	0.5°
H1	N1	N2	H2	0.2°	0.0°

Release date:	2025-09-17
Definition date:	2025-06-17
Last modified:	2025-09-12
Release status:	REL
Processing site:	PDBE
Derived from:	9RLQ