A1JSY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	sing	1.36Å	1.36Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C5	N6	sing	1.40Å	1.41Å
N6	C7	sing	1.35Å	1.35Å
C7	O8	doub	1.21Å	1.22Å
C7	C9	sing	1.51Å	1.50Å
C9	C10	sing	1.53Å	1.52Å
C10	C11	sing	1.54Å	1.54Å
C11	C12	sing	1.55Å	1.53Å
C12	C13	sing	1.51Å	1.51Å
C13	O14	doub	1.21Å	1.22Å
C13	N15	sing	1.34Å	1.33Å
C5	C16	sing	1.39Å	1.40Å	Aromatic
C16	O17	sing	1.36Å	1.36Å
C16	C18	doub	1.38Å	1.38Å	Aromatic
C2	C18	sing	1.39Å	1.39Å	Aromatic
N15	C10	sing	1.47Å	1.45Å
C4	H4	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C9	H9A	sing	1.09Å	1.10Å
C9	H9B	sing	1.09Å	1.10Å
N15	H15	sing	0.97Å	1.00Å
N6	H6	sing	0.97Å	1.00Å
O1	H1	sing	0.97Å	0.95Å
O17	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C3	120.8°	120.0°
O1	C2	C18	118.7°	119.9°
C2	O1	H1	109.5°	114.0°
C2	C3	C4	120.1°	120.1°
C3	C2	C18	120.4°	120.1°
C2	C3	H3	120.0°	119.9°
C3	C4	C5	120.1°	120.0°
C3	C4	H4	119.9°	120.0°
C4	C3	H3	120.0°	120.0°
C4	C5	N6	120.7°	120.0°
C4	C5	C16	119.6°	119.9°
C5	C4	H4	120.0°	120.0°
C5	N6	C7	128.4°	120.0°
N6	C5	C16	119.7°	120.1°
C5	N6	H6	115.8°	119.9°
N6	C7	O8	124.0°	120.0°
N6	C7	C9	114.6°	120.0°
C7	N6	H6	115.8°	120.0°
O8	C7	C9	121.2°	120.0°
C7	C9	C10	115.1°	109.4°
C7	C9	H9A	108.1°	109.5°
C7	C9	H9B	108.1°	109.5°
C9	C10	C11	115.2°	110.3°
C9	C10	N15	112.5°	110.3°
C9	C10	H10	108.6°	110.2°
C10	C9	H9A	108.1°	109.5°
C10	C9	H9B	108.1°	109.4°
C10	C11	C12	104.3°	101.7°
C11	C10	N15	102.4°	105.5°
C11	C10	H10	108.4°	110.2°
C10	C11	H11B	110.7°	111.0°
C10	C11	H11A	110.7°	110.9°
C11	C12	C13	104.1°	104.2°
C12	C11	H11B	110.8°	111.1°
C12	C11	H11A	110.7°	110.9°
C11	C12	H12A	110.8°	110.5°
C11	C12	H12B	110.8°	110.5°
C12	C13	O14	126.8°	125.0°
C12	C13	N15	108.5°	110.1°
C13	C12	H12A	110.8°	110.5°
C13	C12	H12B	110.8°	110.4°
O14	C13	N15	124.7°	124.9°
C13	N15	C10	110.0°	111.3°
C13	N15	H15	125.0°	124.4°
C5	C16	O17	118.8°	120.0°
C5	C16	C18	120.1°	119.9°
O17	C16	C18	121.1°	120.1°
C16	O17	H17	109.5°	114.0°
C16	C18	C2	119.8°	120.0°
C16	C18	H18	120.1°	120.0°
C2	C18	H18	120.1°	120.0°
N15	C10	H10	109.5°	110.2°
C10	N15	H15	125.0°	124.3°
H11B	C11	H11A	109.5°	110.9°
H12A	C12	H12B	109.5°	110.6°
H9A	C9	H9B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	C18	178.4°	179.4°
O1	C2	C3	C4	178.3°	180.0°
O1	C2	C18	C16	178.3°	179.7°
O1	C2	C18	H18	1.7°	0.3°
O1	C2	C3	H3	1.7°	0.6°
C2	C3	C4	H3	180.0°	179.4°
C2	C3	C4	C5	0.0°	0.6°
C3	C2	C18	C16	0.1°	0.3°
C2	C3	C4	H4	179.9°	179.7°
C3	C2	C18	H18	179.9°	179.7°
C3	C2	O1	H1	180.0°	90.0°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	N6	177.9°	179.7°
C3	C4	C5	C16	0.0°	0.3°
C4	C3	C2	C18	0.1°	0.6°
C4	C5	N6	C16	177.9°	180.0°
C4	C5	N6	C7	100.4°	24.8°
C4	C5	C16	O17	179.7°	180.0°
C4	C5	C16	C18	0.1°	0.0°
C5	C4	C3	H3	180.0°	180.0°
C4	C5	N6	H6	79.6°	155.2°
C5	N6	C7	H6	180.0°	179.9°
C5	N6	C7	O8	178.0°	5.5°
C5	N6	C7	C9	1.2°	174.5°
N6	C5	C16	O17	1.8°	0.0°
N6	C5	C16	C18	177.9°	180.0°
N6	C5	C4	H4	2.1°	0.0°
N6	C7	O8	C9	176.6°	180.0°
N6	C7	C9	C10	113.7°	180.0°
C7	N6	C5	C16	77.5°	155.2°
N6	C7	C9	H9A	125.5°	60.1°
N6	C7	C9	H9B	7.1°	60.0°
O8	C7	C9	C10	69.4°	0.0°
O8	C7	C9	H9A	51.4°	120.0°
O8	C7	C9	H9B	169.7°	119.9°
O8	C7	N6	H6	2.0°	174.4°
C7	C9	C10	H9A	120.8°	120.0°
C7	C9	C10	H9B	120.8°	120.0°
C7	C9	C10	C11	48.1°	175.0°
C7	C9	C10	N15	164.9°	68.9°
C7	C9	C10	H10	73.6°	53.1°
C7	C9	H9A	H9B	117.5°	120.1°
C9	C7	N6	H6	178.8°	5.6°
C9	C10	C11	N15	122.4°	119.1°
C9	C10	C11	H10	121.9°	121.9°
C9	C10	C11	C12	145.1°	93.6°
C9	C10	N15	C13	158.3°	102.1°
C9	C10	N15	H10	120.9°	122.0°
C9	C10	C11	H11B	95.7°	148.1°
C9	C10	C11	H11A	25.9°	24.4°
C10	C9	H9A	H9B	117.5°	120.0°
C9	C10	N15	H15	21.8°	78.0°
C10	C11	C12	H11B	119.2°	118.2°
C10	C11	C12	H11A	119.2°	118.0°
C10	C11	C12	C13	6.4°	24.9°
C11	C10	N15	C13	34.0°	17.0°
C11	C10	N15	H10	114.9°	119.0°
C10	C11	H11B	H11A	122.4°	123.7°
C10	C11	C12	H12A	112.8°	93.8°
C10	C11	C12	H12B	125.5°	143.5°
C11	C10	C9	H9A	72.7°	55.0°
C11	C10	C9	H9B	169.0°	65.0°
C11	C10	N15	H15	146.0°	162.9°
C11	C12	C13	H12A	119.1°	118.7°
C11	C12	C13	H12B	119.1°	118.6°
C11	C12	C13	O14	168.9°	163.7°
C11	C12	C13	N15	14.2°	16.4°
C12	C11	C10	N15	22.7°	25.5°
C12	C11	C10	H10	93.0°	144.4°
C12	C11	H11B	H11A	122.4°	123.8°
C11	C12	H12A	H12B	122.5°	122.6°
C12	C13	O14	N15	176.3°	179.9°
C12	C13	N15	C10	31.0°	0.3°
C13	C12	C11	H11B	125.5°	93.3°
C13	C12	C11	H11A	112.8°	142.9°
C13	C12	H12A	H12B	122.5°	122.6°
C12	C13	N15	H15	149.0°	179.6°
O14	C13	N15	C10	152.1°	179.6°
O14	C13	C12	H12A	49.8°	77.6°
O14	C13	C12	H12B	71.9°	45.1°
O14	C13	N15	H15	27.9°	0.5°
C13	N15	C10	H15	180.0°	179.9°
C13	N15	C10	H10	80.9°	136.0°
N15	C13	C12	H12A	133.4°	102.4°
N15	C13	C12	H12B	104.9°	135.0°
C5	C16	O17	C18	179.6°	180.0°
C5	C16	C18	C2	0.1°	0.0°
C16	C5	C4	H4	180.0°	180.0°
C5	C16	C18	H18	179.9°	180.0°
C16	C5	N6	H6	102.5°	24.8°
C5	C16	O17	H17	180.0°	90.0°
O17	C16	C18	C2	179.8°	180.0°
O17	C16	C18	H18	0.3°	0.0°
C16	C18	C2	H18	180.0°	180.0°
C18	C16	O17	H17	0.4°	90.0°
C18	C2	C3	H3	179.9°	180.0°
C18	C2	O1	H1	1.6°	90.5°
N15	C10	C11	H11B	141.9°	92.8°
N15	C10	C11	H11A	96.5°	143.5°
N15	C10	C9	H9A	44.1°	171.1°
N15	C10	C9	H9B	74.2°	51.1°
H4	C4	C3	H3	0.0°	0.3°
H10	C10	C11	H11B	26.2°	26.2°
H10	C10	C11	H11A	147.8°	97.5°
H10	C10	C9	H9A	165.5°	66.9°
H10	C10	C9	H9B	47.2°	173.1°
H10	C10	N15	H15	99.1°	43.9°
H11B	C11	C12	H12A	6.4°	148.0°
H11B	C11	C12	H12B	115.3°	25.3°
H11A	C11	C12	H12A	128.1°	24.2°
H11A	C11	C12	H12B	6.3°	98.5°

Release date:	2026-11-04
Definition date:	2025-10-21
Last modified:	2026-10-30
Release status:	REL
Processing site:	PDBE
Derived from:	9T15