A1IJS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.38Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C3	N4	doub	1.31Å	1.35Å	Aromatic
N4	C5	sing	1.33Å	1.34Å	Aromatic
C5	C6	doub	1.39Å	1.38Å	Aromatic
C5	C7	sing	1.48Å	1.50Å
C7	O8	doub	1.21Å	1.22Å
C7	N9	sing	1.34Å	1.36Å
N9	C10	sing	1.46Å	1.46Å
N9	C11	sing	1.47Å	1.47Å
C11	C12	sing	1.53Å	1.53Å
C12	C13	sing	1.51Å	1.50Å
C13	O14	doub	1.21Å	1.20Å
C13	O15	sing	1.34Å	1.33Å
O15	C16	sing	1.45Å	1.45Å
C6	C1	sing	1.38Å	1.39Å	Aromatic
C11	C6	sing	1.51Å	1.50Å
C10	H10B	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10C	sing	1.09Å	1.10Å
C1	H1	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C16	H16C	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	118.7°	119.2°
C2	C1	C6	118.4°	118.2°
C2	C1	H1	120.8°	120.9°
C1	C2	H2	120.6°	120.4°
C2	C3	N4	123.9°	121.1°
C3	C2	H2	120.7°	120.4°
C2	C3	H3	118.0°	119.4°
C3	N4	C5	115.7°	121.7°
N4	C3	H3	118.0°	119.4°
N4	C5	C6	124.8°	119.9°
N4	C5	C7	126.2°	132.0°
C6	C5	C7	109.0°	108.1°
C5	C6	C1	118.4°	119.9°
C5	C6	C11	109.8°	106.7°
C5	C7	O8	128.8°	124.9°
C5	C7	N9	105.5°	110.3°
O8	C7	N9	125.7°	124.8°
C7	N9	C10	123.7°	125.6°
C7	N9	C11	114.0°	108.7°
C10	N9	C11	122.3°	125.7°
N9	C10	H10B	109.5°	109.5°
N9	C10	H10A	109.5°	109.5°
N9	C10	H10C	109.4°	109.5°
N9	C11	C12	115.5°	110.1°
N9	C11	C6	101.6°	106.2°
N9	C11	H11	108.9°	110.2°
C11	C12	C13	112.1°	109.4°
C12	C11	C6	113.9°	110.1°
C12	C11	H11	108.2°	110.1°
C11	C12	H12B	108.8°	109.5°
C11	C12	H12A	108.9°	109.5°
C12	C13	O14	125.0°	120.0°
C12	C13	O15	111.3°	120.0°
C13	C12	H12B	108.8°	109.4°
C13	C12	H12A	108.8°	109.5°
O14	C13	O15	123.6°	120.0°
C13	O15	C16	115.9°	117.0°
O15	C16	H16C	109.5°	109.5°
O15	C16	H16A	109.5°	109.4°
O15	C16	H16B	109.4°	109.5°
C1	C6	C11	131.7°	133.4°
C6	C1	H1	120.8°	120.9°
C6	C11	H11	108.5°	110.1°
H10B	C10	H10A	109.5°	109.5°
H10B	C10	H10C	109.5°	109.5°
H10A	C10	H10C	109.5°	109.4°
H12B	C12	H12A	109.4°	109.5°
H16C	C16	H16A	109.5°	109.4°
H16C	C16	H16B	109.5°	109.5°
H16A	C16	H16B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	N4	0.0°	0.3°
C2	C1	C6	C5	0.1°	0.1°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	C11	179.1°	180.0°
C1	C2	C3	H3	180.0°	180.0°
C2	C3	N4	H3	180.0°	179.7°
C2	C3	N4	C5	0.0°	0.5°
C3	C2	C1	C6	0.0°	0.0°
C3	C2	C1	H1	180.0°	179.9°
C3	N4	C5	C6	0.0°	0.5°
C3	N4	C5	C7	179.2°	179.8°
N4	C3	C2	H2	180.0°	179.7°
N4	C5	C6	C7	179.3°	179.8°
N4	C5	C7	O8	0.1°	0.3°
N4	C5	C7	N9	179.4°	179.7°
N4	C5	C6	C1	0.0°	0.2°
N4	C5	C6	C11	179.3°	179.8°
C5	N4	C3	H3	180.0°	179.8°
C6	C5	C7	O8	179.2°	180.0°
C6	C5	C7	N9	0.1°	0.0°
C5	C6	C11	N9	0.1°	0.0°
C5	C6	C11	C12	125.0°	119.3°
C5	C6	C1	C11	179.1°	180.0°
C5	C6	C1	H1	180.0°	180.0°
C5	C6	C11	H11	114.5°	119.2°
C5	C7	O8	N9	179.2°	180.0°
C5	C7	N9	C10	180.0°	179.9°
C5	C7	N9	C11	0.2°	0.0°
C7	C5	C6	C1	179.3°	180.0°
C7	C5	C6	C11	0.0°	0.0°
O8	C7	N9	C10	0.6°	0.1°
O8	C7	N9	C11	179.1°	180.0°
C7	N9	C10	C11	179.7°	179.9°
C7	N9	C11	C12	123.9°	119.2°
C7	N9	C11	C6	0.2°	0.0°
C7	N9	C10	H10B	180.0°	0.0°
C7	N9	C10	H10A	60.0°	120.0°
C7	N9	C10	H10C	60.0°	120.1°
C7	N9	C11	H11	114.1°	119.2°
C10	N9	C11	C12	56.3°	60.8°
C10	N9	C11	C6	180.0°	180.0°
N9	C10	H10B	H10A	120.0°	120.0°
N9	C10	H10B	H10C	120.0°	120.0°
N9	C10	H10A	H10C	120.0°	119.9°
C10	N9	C11	H11	65.6°	60.7°
N9	C11	C12	C6	117.0°	116.8°
N9	C11	C12	H11	122.3°	121.6°
N9	C11	C12	C13	178.5°	68.2°
N9	C11	C6	C1	179.3°	180.0°
N9	C11	C6	H11	114.7°	119.3°
C11	N9	C10	H10B	0.3°	180.0°
C11	N9	C10	H10A	120.3°	59.9°
C11	N9	C10	H10C	119.7°	60.0°
N9	C11	C12	H12B	61.1°	51.8°
N9	C11	C12	H12A	58.1°	171.8°
C11	C12	C13	H12B	120.4°	120.0°
C11	C12	C13	H12A	120.4°	120.0°
C11	C12	C13	O14	103.5°	0.0°
C11	C12	C13	O15	75.5°	180.0°
C12	C11	C6	C1	55.9°	60.8°
C12	C11	C6	H11	120.5°	121.5°
C11	C12	H12B	H12A	118.8°	120.1°
C12	C13	O14	O15	178.9°	180.0°
C12	C13	O15	C16	179.8°	180.0°
C13	C12	C11	C6	64.5°	175.0°
C13	C12	C11	H11	56.2°	53.5°
C13	C12	H12B	H12A	118.8°	120.0°
O14	C13	O15	C16	0.8°	0.0°
O14	C13	C12	H12B	16.9°	120.0°
O14	C13	C12	H12A	136.1°	120.0°
O15	C13	C12	H12B	164.1°	60.0°
O15	C13	C12	H12A	44.9°	60.0°
C13	O15	C16	H16C	180.0°	60.0°
C13	O15	C16	H16A	60.0°	60.0°
C13	O15	C16	H16B	60.0°	180.0°
O15	C16	H16C	H16A	120.0°	120.0°
O15	C16	H16C	H16B	120.0°	120.1°
O15	C16	H16A	H16B	120.0°	120.0°
C1	C6	C11	H11	64.6°	60.7°
C6	C1	C2	H2	180.0°	180.0°
C11	C6	C1	H1	0.9°	0.1°
C6	C11	C12	H12B	55.9°	65.0°
C6	C11	C12	H12A	175.1°	55.0°
H10B	C10	H10A	H10C	120.0°	120.0°
H1	C1	C2	H2	0.0°	0.1°
H11	C11	C12	H12B	176.6°	173.4°
H11	C11	C12	H12A	64.2°	66.5°
H16C	C16	H16A	H16B	120.0°	120.0°
H2	C2	C3	H3	0.1°	0.0°

Release date:	2025-06-11
Definition date:	2024-08-01
Last modified:	2025-06-06
Release status:	REL
Processing site:	PDBE
Derived from:	9GC8