A1JVJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C10	doub	1.22Å	1.25Å
C9	C10	sing	1.40Å	1.40Å
C9	C8	doub	1.39Å	1.38Å
C10	N3	sing	1.35Å	1.40Å
O2	C8	sing	1.35Å	1.37Å
C8	N2	sing	1.34Å	1.38Å
C1	C2	sing	1.51Å	1.50Å
N3	C7	sing	1.36Å	1.36Å
C2	C16	sing	1.47Å	1.44Å	Aromatic
C2	C3	doub	1.34Å	1.37Å	Aromatic
C15	C16	doub	1.39Å	1.40Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
N2	C7	doub	1.32Å	1.31Å
C4	C3	sing	1.51Å	1.49Å
C16	C11	sing	1.41Å	1.41Å	Aromatic
C3	N1	sing	1.37Å	1.40Å	Aromatic
C7	S1	sing	1.76Å	1.76Å
C14	C13	doub	1.39Å	1.39Å	Aromatic
C11	N1	sing	1.38Å	1.41Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
N1	C5	sing	1.35Å	1.42Å
C13	C12	sing	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C5	O1	doub	1.21Å	1.20Å
C6	S1	sing	1.81Å	1.81Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
N3	H11	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
O2	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C10	C9	126.5°	120.6°
O3	C10	N3	117.0°	120.6°
C10	C9	C8	118.7°	118.8°
C9	C10	N3	116.6°	118.8°
C10	C9	H9	120.7°	120.6°
C9	C8	O2	119.9°	120.1°
C9	C8	N2	122.5°	119.8°
C8	C9	H9	120.6°	120.6°
C10	N3	C7	121.9°	120.1°
C10	N3	H11	119.1°	120.0°
O2	C8	N2	117.5°	120.1°
C8	O2	H10	109.5°	114.0°
C8	N2	C7	118.3°	121.2°
C1	C2	C16	124.2°	126.4°
C1	C2	C3	127.7°	126.4°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
N3	C7	N2	122.0°	121.3°
N3	C7	S1	117.6°	119.4°
C7	N3	H11	119.0°	119.9°
C16	C2	C3	108.1°	107.2°
C2	C16	C15	133.5°	133.9°
C2	C16	C11	107.5°	106.1°
C2	C3	C4	128.8°	125.0°
C2	C3	N1	108.9°	109.9°
C16	C15	C14	119.0°	119.6°
C15	C16	C11	119.0°	120.0°
C16	C15	H15	120.5°	120.2°
C15	C14	C13	121.1°	120.3°
C15	C14	H14	119.5°	119.8°
C14	C15	H15	120.5°	120.2°
N2	C7	S1	120.4°	119.3°
C4	C3	N1	122.3°	125.1°
C3	C4	H4	109.5°	109.5°
C3	C4	H5	109.4°	109.4°
C3	C4	H6	109.5°	109.5°
C16	C11	N1	107.0°	107.1°
C16	C11	C12	122.1°	119.5°
C3	N1	C11	108.5°	109.7°
C3	N1	C5	124.0°	125.1°
C7	S1	C6	103.0°	100.0°
C14	C13	C12	121.6°	120.7°
C14	C13	H13	119.2°	119.6°
C13	C14	H14	119.4°	119.8°
N1	C11	C12	130.9°	133.4°
C11	N1	C5	127.4°	125.2°
C11	C12	C13	117.3°	119.9°
C11	C12	H12	121.4°	120.1°
N1	C5	C6	118.8°	120.0°
N1	C5	O1	120.3°	120.0°
C13	C12	H12	121.3°	120.0°
C12	C13	H13	119.2°	119.7°
C6	C5	O1	120.9°	120.0°
C5	C6	S1	111.6°	109.5°
C5	C6	H7	109.0°	109.5°
C5	C6	H8	108.9°	109.5°
S1	C6	H7	108.9°	109.4°
S1	C6	H8	108.9°	109.4°
H1	C1	H2	109.4°	109.4°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.4°	109.5°
H4	C4	H5	109.5°	109.5°
H4	C4	H6	109.5°	109.5°
H5	C4	H6	109.5°	109.5°
H7	C6	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C10	C9	N3	179.3°	179.8°
O3	C10	C9	C8	180.0°	180.0°
O3	C10	N3	C7	179.7°	179.8°
O3	C10	C9	H9	0.0°	0.2°
O3	C10	N3	H11	0.3°	0.2°
C10	C9	C8	H9	180.0°	179.8°
C10	C9	C8	O2	179.5°	180.0°
C10	C9	C8	N2	0.5°	0.0°
C9	C10	N3	C7	0.3°	0.5°
C9	C10	N3	H11	179.7°	180.0°
C8	C9	C10	N3	0.6°	0.2°
C9	C8	O2	N2	180.0°	180.0°
C9	C8	N2	C7	0.1°	0.0°
C9	C8	O2	H10	179.9°	180.0°
C10	N3	C7	H11	180.0°	179.5°
C10	N3	C7	N2	0.3°	0.5°
C10	N3	C7	S1	178.9°	179.8°
N3	C10	C9	H9	179.4°	180.0°
O2	C8	N2	C7	179.9°	180.0°
O2	C8	C9	H9	0.5°	0.2°
C8	N2	C7	N3	0.5°	0.3°
C8	N2	C7	S1	179.1°	180.0°
N2	C8	C9	H9	179.5°	179.8°
N2	C8	O2	H10	0.0°	0.0°
C1	C2	C16	C3	178.6°	179.7°
C1	C2	C16	C15	1.5°	0.9°
C1	C2	C3	C4	1.3°	0.0°
C1	C2	C16	C11	179.4°	179.8°
C1	C2	C3	N1	179.0°	180.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
N3	C7	N2	S1	178.6°	179.7°
N3	C7	S1	C6	12.3°	179.7°
C2	C16	C15	C11	179.1°	178.8°
C2	C16	C15	C14	179.7°	179.6°
C16	C2	C3	C4	179.9°	179.7°
C16	C2	C3	N1	0.4°	0.3°
C2	C16	C11	N1	0.7°	0.5°
C2	C16	C11	C12	179.8°	179.8°
C16	C2	C1	H1	90.8°	89.9°
C16	C2	C1	H2	149.2°	150.1°
C16	C2	C1	H3	29.3°	30.1°
C2	C16	C15	H15	0.3°	0.0°
C3	C2	C16	C15	179.9°	179.4°
C2	C3	C4	N1	179.7°	179.9°
C3	C2	C16	C11	0.7°	0.5°
C2	C3	N1	C11	0.0°	0.0°
C2	C3	N1	C5	177.4°	179.9°
C3	C2	C1	H1	90.9°	89.7°
C3	C2	C1	H2	29.1°	30.3°
C3	C2	C1	H3	149.1°	150.3°
C2	C3	C4	H4	89.8°	90.0°
C2	C3	C4	H5	150.2°	150.0°
C2	C3	C4	H6	30.2°	30.1°
C16	C15	C14	H15	180.0°	179.6°
C16	C15	C14	C13	0.5°	0.4°
C15	C16	C11	N1	180.0°	179.6°
C15	C16	C11	C12	0.9°	0.7°
C16	C15	C14	H14	179.5°	179.7°
C14	C15	C16	C11	0.6°	0.7°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	C12	0.7°	0.0°
C15	C14	C13	H13	179.3°	180.0°
N2	C7	S1	C6	169.0°	0.0°
N2	C7	N3	H11	179.8°	179.9°
C4	C3	N1	C11	179.7°	180.0°
C4	C3	N1	C5	2.3°	0.0°
C3	C4	H4	H5	120.0°	119.9°
C3	C4	H4	H6	120.0°	120.0°
C3	C4	H5	H6	120.0°	119.9°
C16	C11	N1	C3	0.5°	0.3°
C16	C11	N1	C12	179.0°	179.6°
C16	C11	N1	C5	177.8°	179.6°
C16	C11	C12	C13	1.0°	0.4°
C16	C11	C12	H12	179.0°	179.7°
C11	C16	C15	H15	179.4°	178.9°
C3	N1	C11	C5	177.3°	179.9°
C3	N1	C11	C12	179.5°	179.9°
C3	N1	C5	C6	144.6°	180.0°
C3	N1	C5	O1	34.0°	0.1°
N1	C3	C4	H4	89.9°	90.0°
N1	C3	C4	H5	30.1°	30.0°
N1	C3	C4	H6	150.1°	150.0°
C7	S1	C6	C5	80.5°	180.0°
C7	S1	C6	H7	159.2°	60.0°
C7	S1	C6	H8	39.9°	60.0°
S1	C7	N3	H11	1.1°	0.2°
C14	C13	C12	C11	0.9°	0.0°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	H12	179.1°	180.0°
C13	C14	C15	H15	179.4°	179.2°
N1	C11	C12	C13	179.9°	180.0°
C11	N1	C5	C6	38.5°	0.1°
C11	N1	C5	O1	142.8°	180.0°
N1	C11	C12	H12	0.2°	0.1°
C12	C11	N1	C5	3.3°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	H13	179.1°	180.0°
N1	C5	C6	O1	178.7°	180.0°
N1	C5	C6	S1	146.4°	180.0°
N1	C5	C6	H7	93.2°	60.1°
N1	C5	C6	H8	26.1°	60.0°
C12	C13	C14	H14	179.3°	179.9°
C5	C6	S1	H7	120.3°	120.0°
C5	C6	S1	H8	120.3°	120.0°
C5	C6	H7	H8	119.0°	120.1°
O1	C5	C6	S1	32.2°	0.0°
O1	C5	C6	H7	88.1°	120.0°
O1	C5	C6	H8	152.5°	120.0°
S1	C6	H7	H8	119.0°	119.9°
H1	C1	H2	H3	120.0°	119.9°
H4	C4	H5	H6	120.0°	120.1°
H12	C12	C13	H13	0.9°	0.1°
H13	C13	C14	H14	0.7°	0.1°
H14	C14	C15	H15	0.5°	0.7°

Release date:	2026-08-12
Definition date:	2025-11-27
Last modified:	2026-08-07
Release status:	REL
Processing site:	PDBE
Derived from:	9TDQ