A1CJR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C7	sing	1.89Å	1.88Å
C6	C7	doub	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.41Å	Aromatic
C5	C4	doub	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
C4	C9	sing	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.51Å	1.49Å
C3	C2	sing	1.53Å	1.55Å
C3	N1	sing	1.46Å	1.45Å
C2	C1	sing	1.51Å	1.53Å
N1	C10	sing	1.35Å	1.34Å
O1	C10	doub	1.21Å	1.23Å
O2	C1	doub	1.21Å	1.25Å
C1	O3	sing	1.34Å	1.25Å
C10	C11	sing	1.48Å	1.49Å
C11	N5	doub	1.33Å	1.36Å	Aromatic
C11	C12	sing	1.40Å	1.41Å	Aromatic
N5	C15	sing	1.32Å	1.34Å	Aromatic
C15	N4	doub	1.32Å	1.34Å	Aromatic
C12	N2	sing	1.35Å	1.39Å	Aromatic
C12	C14	doub	1.41Å	1.42Å	Aromatic
N2	C13	doub	1.30Å	1.33Å	Aromatic
C14	N4	sing	1.32Å	1.36Å	Aromatic
C14	N3	sing	1.37Å	1.38Å	Aromatic
C13	N3	sing	1.36Å	1.34Å	Aromatic
C3	H3	sing	1.09Å	1.10Å
C6	H5	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
N3	H10	sing	0.97Å	1.00Å
O3	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C7	C6	116.6°	120.0°
BR1	C7	C8	120.7°	120.0°
C7	C6	C5	118.3°	120.0°
C6	C7	C8	122.7°	120.0°
C7	C6	H5	120.9°	120.0°
C6	C5	C4	119.9°	120.0°
C5	C6	H5	120.8°	120.0°
C6	C5	H4	120.0°	120.1°
C7	C8	C9	118.9°	120.0°
C7	C8	H6	120.6°	120.0°
C5	C4	C9	121.8°	120.1°
C5	C4	C3	115.7°	120.0°
C4	C5	H4	120.0°	120.0°
C8	C9	C4	118.3°	120.0°
C8	C9	H7	120.9°	120.0°
C9	C8	H6	120.5°	120.0°
C9	C4	C3	122.4°	120.0°
C4	C9	H7	120.9°	120.0°
C4	C3	C2	101.7°	109.5°
C4	C3	N1	115.7°	109.5°
C4	C3	H3	111.9°	109.5°
C2	C3	N1	102.7°	109.5°
C3	C2	C1	115.7°	109.5°
C2	C3	H3	111.2°	109.4°
C3	C2	H2	107.9°	109.4°
C3	C2	H1	107.9°	109.5°
C3	N1	C10	123.5°	120.0°
N1	C3	H3	112.6°	109.5°
C3	N1	H8	118.3°	120.0°
C2	C1	O2	117.4°	120.0°
C2	C1	O3	116.4°	120.0°
C1	C2	H2	107.9°	109.5°
C1	C2	H1	107.9°	109.4°
N1	C10	O1	123.7°	120.1°
N1	C10	C11	113.2°	120.0°
C10	N1	H8	118.3°	120.1°
O1	C10	C11	123.1°	120.0°
O2	C1	O3	126.1°	120.0°
C1	O3	H13	109.5°	117.0°
C10	C11	N5	123.0°	120.8°
C10	C11	C12	118.0°	120.8°
N5	C11	C12	119.0°	118.4°
C11	N5	C15	119.0°	121.2°
C11	C12	N2	133.2°	134.9°
C11	C12	C14	115.4°	118.1°
N5	C15	N4	128.8°	122.6°
N5	C15	H11	115.6°	118.7°
C15	N4	C14	111.3°	120.7°
N4	C15	H11	115.6°	118.7°
N2	C12	C14	111.4°	107.0°
C12	N2	C13	102.1°	109.5°
C12	C14	N4	126.6°	119.0°
C12	C14	N3	104.0°	105.8°
N2	C13	N3	115.3°	110.2°
N2	C13	H9	122.3°	124.9°
N4	C14	N3	129.4°	135.1°
C14	N3	C13	107.2°	107.4°
C14	N3	H10	126.4°	126.3°
N3	C13	H9	122.4°	124.9°
C13	N3	H10	126.4°	126.3°
H2	C2	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C7	C6	C8	179.6°	179.9°
BR1	C7	C6	C5	180.0°	180.0°
BR1	C7	C8	C9	179.4°	180.0°
BR1	C7	C6	H5	0.0°	0.3°
BR1	C7	C8	H6	0.6°	0.1°
C7	C6	C5	H5	180.0°	179.7°
C7	C6	C5	C4	0.3°	0.0°
C6	C7	C8	C9	0.2°	0.1°
C7	C6	C5	H4	179.7°	180.0°
C6	C7	C8	H6	179.8°	180.0°
C5	C6	C7	C8	0.4°	0.1°
C6	C5	C4	H4	180.0°	180.0°
C6	C5	C4	C9	1.7°	0.0°
C6	C5	C4	C3	177.2°	180.0°
C7	C8	C9	H6	180.0°	179.9°
C7	C8	C9	C4	1.5°	0.0°
C8	C7	C6	H5	179.6°	179.7°
C7	C8	C9	H7	178.5°	179.9°
C5	C4	C9	C8	2.2°	0.0°
C5	C4	C9	C3	175.2°	180.0°
C5	C4	C3	C2	52.3°	80.0°
C5	C4	C3	N1	162.7°	40.0°
C5	C4	C3	H3	66.4°	160.0°
C4	C5	C6	H5	179.6°	179.7°
C5	C4	C9	H7	177.7°	180.0°
C8	C9	C4	H7	180.0°	180.0°
C8	C9	C4	C3	177.4°	180.0°
C9	C4	C3	C2	123.2°	100.0°
C9	C4	C3	N1	12.8°	140.0°
C9	C4	C3	H3	118.1°	20.0°
C9	C4	C5	H4	178.4°	180.0°
C4	C9	C8	H6	178.5°	179.9°
C4	C3	C2	N1	120.1°	120.0°
C4	C3	C2	H3	119.2°	120.0°
C4	C3	N1	H3	130.5°	120.0°
C4	C3	C2	C1	72.0°	174.3°
C4	C3	N1	C10	179.0°	86.1°
C3	C4	C9	H7	2.6°	0.0°
C4	C3	C2	H2	48.9°	65.6°
C4	C3	C2	H1	167.1°	54.4°
C3	C4	C5	H4	2.9°	0.0°
C4	C3	N1	H8	1.0°	94.0°
C2	C3	N1	H3	119.7°	120.0°
C3	C2	C1	H2	120.9°	120.0°
C3	C2	C1	H1	120.9°	120.0°
C2	C3	N1	C10	71.2°	153.9°
C3	C2	C1	O2	57.8°	4.1°
C3	C2	C1	O3	122.7°	175.9°
C3	C2	H2	H1	117.2°	120.0°
C2	C3	N1	H8	108.8°	26.0°
N1	C3	C2	C1	48.0°	65.6°
C3	N1	C10	H8	180.0°	179.9°
C3	N1	C10	O1	1.6°	5.0°
C3	N1	C10	C11	176.2°	175.0°
N1	C3	C2	H2	169.0°	54.4°
N1	C3	C2	H1	72.8°	174.4°
C2	C1	O2	O3	179.4°	180.0°
C1	C2	C3	H3	168.7°	54.3°
C1	C2	H2	H1	117.2°	120.0°
C2	C1	O3	H13	179.5°	180.0°
N1	C10	O1	C11	177.6°	180.0°
N1	C10	C11	N5	73.8°	0.0°
N1	C10	C11	C12	104.8°	180.0°
C10	N1	C3	H3	48.5°	33.9°
O1	C10	C11	N5	108.4°	180.0°
O1	C10	C11	C12	73.0°	0.0°
O1	C10	N1	H8	178.4°	174.9°
O2	C1	C2	H2	63.2°	115.9°
O2	C1	C2	H1	178.6°	124.1°
O2	C1	O3	H13	0.0°	0.0°
O3	C1	C2	H2	116.3°	64.1°
O3	C1	C2	H1	1.9°	56.0°
C10	C11	N5	C12	178.6°	180.0°
C10	C11	N5	C15	179.3°	180.0°
C10	C11	C12	N2	0.2°	0.1°
C10	C11	C12	C14	178.7°	180.0°
C11	C10	N1	H8	3.8°	5.1°
C11	N5	C15	N4	0.8°	0.0°
N5	C11	C12	N2	178.9°	179.9°
N5	C11	C12	C14	0.1°	0.0°
C11	N5	C15	H11	179.2°	179.9°
C12	C11	N5	C15	0.7°	0.0°
C11	C12	N2	C14	179.0°	179.9°
C11	C12	N2	C13	179.6°	180.0°
C11	C12	C14	N4	0.6°	0.0°
C11	C12	C14	N3	179.7°	180.0°
N5	C15	N4	H11	180.0°	180.0°
N5	C15	N4	C14	0.2°	0.0°
C15	N4	C14	C12	0.6°	0.1°
C15	N4	C14	N3	179.9°	180.0°
N2	C12	C14	N4	179.8°	180.0°
N2	C12	C14	N3	0.5°	0.1°
C12	N2	C13	N3	0.5°	0.0°
C12	N2	C13	H9	179.6°	180.0°
C14	C12	N2	C13	0.6°	0.1°
C12	C14	N4	N3	179.6°	179.9°
C12	C14	N3	C13	0.2°	0.1°
C12	C14	N3	H10	179.8°	180.0°
N2	C13	N3	C14	0.2°	0.0°
N2	C13	N3	H9	180.0°	180.0°
N2	C13	N3	H10	179.9°	180.0°
N4	C14	N3	C13	179.9°	180.0°
C14	N4	C15	H11	179.9°	180.0°
N4	C14	N3	H10	0.1°	0.1°
C14	N3	C13	H10	180.0°	179.9°
C14	N3	C13	H9	179.9°	180.0°
H3	C3	C2	H2	70.4°	174.4°
H3	C3	C2	H1	47.8°	65.6°
H3	C3	N1	H8	131.5°	146.0°
H5	C6	C5	H4	0.3°	0.3°
H7	C9	C8	H6	1.5°	0.0°
H9	C13	N3	H10	0.1°	0.1°

Release date:	2025-09-17
Definition date:	2025-07-24
Last modified:	2025-09-12
Release status:	REL
Processing site:	RCSB
Derived from:	7IIZ