A1JCS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.38Å	1.34Å
C1	N2	doub	1.33Å	1.36Å	Aromatic
N2	C2	sing	1.32Å	1.36Å	Aromatic
C2	C3	doub	1.40Å	1.39Å	Aromatic
C3	C4	sing	1.40Å	1.39Å	Aromatic
C4	N3	doub	1.31Å	1.35Å	Aromatic
C4	C5	sing	1.51Å	1.50Å
C5	N4	sing	1.47Å	1.47Å
N4	C6	sing	1.46Å	1.48Å
C6	C7	sing	1.54Å	1.51Å
C7	C8	sing	1.54Å	1.54Å
C8	C9	sing	1.55Å	1.50Å
C9	C10	sing	1.55Å	1.54Å
N4	C11	sing	1.34Å	1.37Å
C11	O1	doub	1.22Å	1.23Å
C1	N3	sing	1.33Å	1.36Å	Aromatic
C6	C10	sing	1.54Å	1.53Å
C3	C11	sing	1.47Å	1.48Å
C2	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
N1	H2	sing	0.97Å	1.00Å
N1	H1	sing	0.97Å	1.00Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	N2	116.4°	119.0°
N1	C1	N3	117.6°	119.0°
C1	N1	H2	109.5°	120.1°
C1	N1	H1	109.5°	120.0°
C1	N2	C2	118.1°	121.1°
N2	C1	N3	125.4°	122.0°
N2	C2	C3	119.2°	118.7°
N2	C2	H3	120.4°	120.6°
C2	C3	C4	119.3°	118.3°
C2	C3	C11	132.5°	133.4°
C3	C2	H3	120.4°	120.6°
C3	C4	N3	122.3°	119.5°
C3	C4	C5	110.8°	106.3°
C4	C3	C11	108.2°	108.4°
N3	C4	C5	126.8°	134.1°
C4	N3	C1	115.4°	120.4°
C4	C5	N4	100.9°	106.2°
C4	C5	H5	111.6°	110.1°
C4	C5	H4	111.6°	110.1°
C5	N4	C6	124.3°	125.6°
C5	N4	C11	114.1°	108.8°
N4	C5	H5	111.6°	110.1°
N4	C5	H4	111.6°	110.1°
N4	C6	C7	113.8°	110.0°
C6	N4	C11	121.3°	125.7°
N4	C6	C10	112.9°	110.0°
N4	C6	H6	108.6°	110.1°
C6	C7	C8	104.3°	106.6°
C7	C6	C10	105.1°	106.6°
C7	C6	H6	108.2°	110.0°
C6	C7	H7	110.7°	110.0°
C6	C7	H8	110.7°	110.0°
C7	C8	C9	105.8°	104.2°
C8	C7	H7	110.7°	110.0°
C8	C7	H8	110.7°	110.0°
C7	C8	H9	110.3°	110.5°
C7	C8	H10	110.4°	110.5°
C8	C9	C10	108.9°	102.8°
C9	C8	H9	110.4°	110.5°
C9	C8	H10	110.3°	110.4°
C8	C9	H11	109.6°	110.8°
C8	C9	H12	109.6°	110.8°
C9	C10	C6	103.0°	104.2°
C10	C9	H11	109.6°	110.8°
C10	C9	H12	109.6°	110.7°
C9	C10	H13	111.1°	110.5°
C9	C10	H14	111.1°	110.5°
N4	C11	O1	122.8°	124.8°
N4	C11	C3	105.8°	110.3°
O1	C11	C3	130.2°	124.9°
C10	C6	H6	107.9°	110.0°
C6	C10	H13	111.1°	110.5°
C6	C10	H14	111.1°	110.4°
H5	C5	H4	109.5°	110.1°
H7	C7	H8	109.5°	110.1°
H2	N1	H1	109.4°	119.9°
H9	C8	H10	109.5°	110.6°
H11	C9	H12	109.4°	110.8°
H13	C10	H14	109.4°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	N2	N3	171.2°	179.8°
N1	C1	N2	C2	177.2°	179.8°
N1	C1	N3	C4	175.4°	179.7°
C1	N1	H2	H1	120.0°	180.0°
C1	N2	C2	C3	3.6°	0.0°
N2	C1	N3	C4	4.3°	0.1°
C1	N2	C2	H3	176.5°	180.0°
N2	C1	N1	H2	0.0°	0.0°
N2	C1	N1	H1	120.0°	180.0°
N2	C2	C3	H3	180.0°	180.0°
N2	C2	C3	C4	0.0°	0.1°
C2	N2	C1	N3	6.0°	0.1°
N2	C2	C3	C11	177.5°	180.0°
C2	C3	C4	C11	178.1°	180.0°
C2	C3	C4	N3	1.8°	0.0°
C2	C3	C4	C5	179.5°	180.0°
C2	C3	C11	N4	177.1°	180.0°
C2	C3	C11	O1	9.6°	0.0°
C3	C4	N3	C5	177.3°	180.0°
C3	C4	C5	N4	4.3°	0.0°
C4	C3	C11	N4	0.6°	0.0°
C4	C3	C11	O1	168.1°	180.0°
C3	C4	N3	C1	0.2°	0.0°
C4	C3	C2	H3	180.0°	179.9°
C3	C4	C5	H5	114.3°	119.2°
C3	C4	C5	H4	122.9°	119.2°
N3	C4	C5	N4	178.1°	180.0°
N3	C4	C3	C11	179.8°	180.0°
N3	C4	C5	H5	63.3°	60.8°
N3	C4	C5	H4	59.5°	60.8°
C4	C5	N4	H5	118.6°	119.2°
C4	C5	N4	H4	118.6°	119.2°
C4	C5	N4	C6	169.7°	179.9°
C4	C5	N4	C11	4.9°	0.0°
C5	C4	N3	C1	177.1°	179.9°
C5	C4	C3	C11	2.4°	0.0°
C4	C5	H5	H4	124.0°	121.6°
C5	N4	C6	C11	174.2°	179.9°
C5	N4	C6	C7	47.7°	120.0°
C5	N4	C11	O1	172.3°	180.0°
C5	N4	C6	C10	72.1°	122.9°
C5	N4	C11	C3	3.6°	0.0°
N4	C5	H5	H4	124.0°	121.6°
C5	N4	C6	H6	168.2°	1.5°
N4	C6	C7	C10	124.1°	119.2°
N4	C6	C7	H6	120.8°	121.5°
N4	C6	C7	C8	159.8°	119.3°
N4	C6	C10	C9	157.9°	142.9°
C6	N4	C11	O1	2.5°	0.0°
N4	C6	C10	H6	120.1°	121.4°
C6	N4	C11	C3	171.1°	179.9°
C6	N4	C5	H5	71.7°	60.9°
C6	N4	C5	H4	51.1°	60.7°
N4	C6	C7	H7	81.1°	121.5°
N4	C6	C7	H8	40.6°	0.0°
N4	C6	C10	H13	83.1°	24.2°
N4	C6	C10	H14	38.9°	98.5°
C6	C7	C8	H7	119.2°	119.2°
C6	C7	C8	H8	119.2°	119.3°
C6	C7	C8	C9	23.7°	23.6°
C7	C6	C10	C9	33.3°	23.6°
C7	C6	N4	C11	138.1°	59.9°
C7	C6	C10	H6	115.3°	119.3°
C6	C7	H7	H8	122.4°	121.4°
C6	C7	C8	H9	95.8°	142.3°
C6	C7	C8	H10	143.1°	95.0°
C7	C6	C10	H13	152.2°	95.0°
C7	C6	C10	H14	85.7°	142.3°
C7	C8	C9	H9	119.4°	118.7°
C7	C8	C9	H10	119.4°	118.7°
C7	C8	C9	C10	3.0°	37.9°
C8	C7	C6	C10	35.7°	0.0°
C8	C7	C6	H6	79.5°	119.3°
C8	C7	H7	H8	122.4°	121.4°
C7	C8	H9	H10	121.7°	122.7°
C7	C8	C9	H11	122.9°	80.4°
C7	C8	C9	H12	116.9°	156.2°
C8	C9	C10	H11	119.9°	118.3°
C8	C9	C10	H12	119.9°	118.3°
C8	C9	C10	C6	18.5°	38.0°
C9	C8	C7	H7	142.8°	95.7°
C9	C8	C7	H8	95.5°	142.9°
C9	C8	H9	H10	121.7°	122.6°
C8	C9	H11	H12	120.3°	123.3°
C8	C9	C10	H13	137.5°	80.7°
C8	C9	C10	H14	100.4°	156.6°
C9	C10	C6	H13	119.0°	118.7°
C9	C10	C6	H14	119.0°	118.7°
C9	C10	C6	H6	82.0°	95.7°
C10	C9	C8	H9	116.4°	156.6°
C10	C9	C8	H10	122.4°	80.7°
C10	C9	H11	H12	120.2°	123.3°
C9	C10	H13	H14	123.0°	122.7°
N4	C11	O1	C3	165.7°	180.0°
C11	N4	C6	C10	102.1°	57.2°
C11	N4	C5	H5	113.7°	119.2°
C11	N4	C5	H4	123.5°	119.2°
C11	N4	C6	H6	17.5°	178.6°
N3	C1	N1	H2	171.9°	179.8°
N3	C1	N1	H1	51.9°	0.2°
C10	C6	C7	H7	154.8°	119.3°
C10	C6	C7	H8	83.5°	119.3°
C6	C10	C9	H11	101.4°	80.4°
C6	C10	C9	H12	138.5°	156.3°
C6	C10	H13	H14	123.0°	122.6°
C11	C3	C2	H3	2.4°	0.0°
H6	C6	C7	H7	39.7°	0.0°
H6	C6	C7	H8	161.4°	121.4°
H6	C6	C10	H13	37.0°	145.7°
H6	C6	C10	H14	159.0°	23.0°
H7	C7	C8	H9	23.4°	23.0°
H7	C7	C8	H10	97.8°	145.7°
H8	C7	C8	H9	145.1°	98.4°
H8	C7	C8	H10	23.9°	24.3°
H9	C8	C9	H11	3.5°	38.3°
H9	C8	C9	H12	123.7°	85.1°
H10	C8	C9	H11	117.7°	160.9°
H10	C8	C9	H12	2.5°	37.6°
H11	C9	C10	H13	17.6°	161.0°
H11	C9	C10	H14	139.6°	38.2°
H12	C9	C10	H13	102.6°	37.6°
H12	C9	C10	H14	19.5°	85.1°

Release date:	2026-06-10
Definition date:	2025-05-09
Last modified:	2026-06-05
Release status:	REL
Processing site:	PDBE
Derived from:	9R2C