A1CJS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C7	sing	1.89Å	1.90Å
C8	C7	doub	1.38Å	1.41Å	Aromatic
C8	C9	sing	1.38Å	1.41Å	Aromatic
C7	C6	sing	1.38Å	1.41Å	Aromatic
C9	C4	doub	1.38Å	1.41Å	Aromatic
C6	C5	doub	1.38Å	1.41Å	Aromatic
C4	C5	sing	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.51Å	1.53Å
C3	C2	sing	1.53Å	1.55Å
C3	N1	sing	1.46Å	1.46Å
C2	C1	sing	1.51Å	1.53Å
O3	C1	doub	1.21Å	1.25Å
N1	C10	sing	1.35Å	1.35Å
C1	O2	sing	1.34Å	1.25Å
N5	C15	doub	1.32Å	1.34Å	Aromatic
N5	C11	sing	1.33Å	1.36Å	Aromatic
C15	N4	sing	1.32Å	1.33Å	Aromatic
C10	C11	sing	1.48Å	1.51Å
C10	O1	doub	1.22Å	1.23Å
C11	C12	doub	1.40Å	1.42Å	Aromatic
N4	C14	doub	1.32Å	1.37Å	Aromatic
C12	C14	sing	1.41Å	1.43Å	Aromatic
C12	N2	sing	1.35Å	1.39Å	Aromatic
C14	N3	sing	1.37Å	1.38Å	Aromatic
N2	C13	doub	1.30Å	1.33Å	Aromatic
N3	C13	sing	1.36Å	1.34Å	Aromatic
C2	H2	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
N3	H10	sing	0.97Å	1.00Å
O2	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C7	C8	119.7°	120.0°
BR1	C7	C6	120.4°	120.0°
C7	C8	C9	120.2°	120.0°
C8	C7	C6	119.9°	120.0°
C7	C8	H6	119.9°	120.0°
C8	C9	C4	120.2°	120.0°
C9	C8	H6	119.9°	120.0°
C8	C9	H7	119.9°	120.0°
C7	C6	C5	119.9°	120.0°
C7	C6	H5	120.0°	120.0°
C9	C4	C5	119.3°	120.0°
C9	C4	C3	119.8°	120.0°
C4	C9	H7	119.9°	120.0°
C6	C5	C4	120.4°	120.0°
C6	C5	H4	119.8°	120.0°
C5	C6	H5	120.1°	120.0°
C5	C4	C3	120.9°	120.0°
C4	C5	H4	119.8°	119.9°
C4	C3	C2	111.4°	109.4°
C4	C3	N1	111.6°	109.5°
C4	C3	H3	106.4°	109.4°
C2	C3	N1	113.6°	109.5°
C3	C2	C1	115.7°	109.5°
C3	C2	H2	107.9°	109.4°
C3	C2	H1	107.9°	109.5°
C2	C3	H3	106.2°	109.4°
C3	N1	C10	132.2°	120.0°
N1	C3	H3	107.2°	109.5°
C3	N1	H8	113.9°	120.0°
C2	C1	O3	118.6°	120.0°
C2	C1	O2	115.9°	120.0°
C1	C2	H2	107.9°	109.4°
C1	C2	H1	107.9°	109.5°
O3	C1	O2	125.6°	120.0°
N1	C10	C11	112.4°	120.0°
N1	C10	O1	124.9°	120.0°
C10	N1	H8	113.9°	120.0°
C1	O2	H13	109.5°	117.0°
C15	N5	C11	121.3°	121.2°
N5	C15	N4	128.2°	122.6°
N5	C15	H11	115.9°	118.7°
N5	C11	C10	118.4°	120.8°
N5	C11	C12	116.8°	118.3°
C15	N4	C14	111.0°	120.7°
N4	C15	H11	115.9°	118.7°
C11	C10	O1	122.7°	120.0°
C10	C11	C12	124.8°	120.8°
C11	C12	C14	115.7°	118.1°
C11	C12	N2	133.6°	134.9°
N4	C14	C12	126.9°	119.1°
N4	C14	N3	128.2°	135.1°
C14	C12	N2	110.7°	107.0°
C12	C14	N3	104.9°	105.8°
C12	N2	C13	102.0°	109.6°
C14	N3	C13	105.7°	107.4°
C14	N3	H10	127.2°	126.3°
N2	C13	N3	116.7°	110.1°
N2	C13	H9	121.7°	124.9°
N3	C13	H9	121.7°	124.9°
C13	N3	H10	127.1°	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	C8	C6	179.9°	180.0°
BR1	C7	C8	C9	179.9°	179.8°
BR1	C7	C6	C5	179.9°	180.0°
BR1	C7	C6	H5	0.1°	0.0°
BR1	C7	C8	H6	0.1°	0.0°
C7	C8	C9	H6	180.0°	179.8°
C7	C8	C9	C4	0.0°	0.5°
C8	C7	C6	C5	0.2°	0.0°
C8	C7	C6	H5	179.8°	180.0°
C7	C8	C9	H7	179.9°	179.9°
C9	C8	C7	C6	0.0°	0.2°
C8	C9	C4	H7	180.0°	179.6°
C8	C9	C4	C5	0.2°	0.5°
C8	C9	C4	C3	180.0°	179.8°
C7	C6	C5	H5	180.0°	180.0°
C7	C6	C5	C4	0.3°	0.0°
C7	C6	C5	H4	179.7°	180.0°
C6	C7	C8	H6	180.0°	180.0°
C9	C4	C5	C6	0.4°	0.2°
C9	C4	C5	C3	179.8°	179.7°
C9	C4	C3	C2	163.7°	80.3°
C9	C4	C3	N1	68.2°	39.7°
C9	C4	C3	H3	48.4°	159.8°
C9	C4	C5	H4	179.7°	179.8°
C4	C9	C8	H6	180.0°	179.7°
C6	C5	C4	H4	180.0°	180.0°
C6	C5	C4	C3	179.8°	180.0°
C5	C4	C3	C2	16.5°	100.0°
C5	C4	C3	N1	111.6°	140.0°
C5	C4	C3	H3	131.8°	20.0°
C4	C5	C6	H5	179.6°	180.0°
C5	C4	C9	H7	179.8°	179.9°
C4	C3	C2	N1	127.0°	120.0°
C4	C3	C2	H3	115.5°	119.9°
C4	C3	N1	H3	116.1°	120.0°
C4	C3	C2	C1	171.8°	174.4°
C4	C3	N1	C10	97.2°	86.2°
C4	C3	C2	H2	50.9°	65.7°
C4	C3	C2	H1	67.3°	54.4°
C3	C4	C5	H4	0.2°	0.0°
C3	C4	C9	H7	0.0°	0.2°
C4	C3	N1	H8	82.8°	93.9°
C2	C3	N1	H3	117.0°	120.0°
C3	C2	C1	H2	120.9°	119.9°
C3	C2	C1	H1	120.9°	120.0°
C3	C2	C1	O3	30.5°	4.5°
C2	C3	N1	C10	29.7°	153.8°
C3	C2	C1	O2	149.7°	175.8°
C3	C2	H2	H1	117.2°	120.1°
C2	C3	N1	H8	150.3°	26.2°
N1	C3	C2	C1	61.2°	65.6°
C3	N1	C10	H8	180.0°	180.0°
C3	N1	C10	C11	179.5°	174.9°
C3	N1	C10	O1	0.9°	5.0°
N1	C3	C2	H2	177.9°	54.3°
N1	C3	C2	H1	59.7°	174.4°
C2	C1	O3	O2	179.7°	179.7°
C1	C2	H2	H1	117.2°	120.0°
C1	C2	C3	H3	56.3°	54.5°
C2	C1	O2	H13	179.7°	179.9°
O3	C1	C2	H2	90.4°	115.5°
O3	C1	C2	H1	151.4°	124.5°
O3	C1	O2	H13	0.0°	0.3°
N1	C10	C11	N5	9.1°	0.2°
N1	C10	C11	O1	179.7°	180.0°
N1	C10	C11	C12	171.3°	180.0°
C10	N1	C3	H3	146.7°	33.8°
O2	C1	C2	H2	89.4°	64.3°
O2	C1	C2	H1	28.8°	55.8°
N5	C15	N4	H11	180.0°	179.6°
C15	N5	C11	C10	179.9°	179.7°
C15	N5	C11	C12	0.3°	0.5°
N5	C15	N4	C14	0.1°	0.4°
C11	N5	C15	N4	0.1°	0.6°
N5	C11	C10	C12	179.6°	179.8°
N5	C11	C10	O1	171.2°	179.7°
N5	C11	C12	C14	0.4°	0.2°
N5	C11	C12	N2	179.9°	179.7°
C11	N5	C15	H11	179.9°	179.8°
C15	N4	C14	C12	0.1°	0.1°
C15	N4	C14	N3	180.0°	180.0°
C10	C11	C12	C14	180.0°	180.0°
C10	C11	C12	N2	0.5°	0.1°
C11	C10	N1	H8	0.6°	5.1°
O1	C10	C11	C12	8.4°	0.1°
O1	C10	N1	H8	179.1°	175.0°
C11	C12	C14	N4	0.3°	0.0°
C11	C12	C14	N2	179.6°	180.0°
C11	C12	C14	N3	179.8°	180.0°
C11	C12	N2	C13	179.7°	180.0°
N4	C14	C12	N3	179.9°	180.0°
N4	C14	C12	N2	179.9°	179.9°
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	C12	N2	C13	0.3°	0.0°
C12	C14	N3	C13	0.0°	0.0°
C12	C14	N3	H10	180.0°	180.0°
N2	C12	C14	N3	0.2°	0.0°
C12	N2	C13	N3	0.3°	0.0°
C12	N2	C13	H9	179.7°	180.0°
C14	N3	C13	N2	0.2°	0.0°
C14	N3	C13	H10	180.0°	180.0°
C14	N3	C13	H9	179.8°	180.0°
N2	C13	N3	H9	180.0°	180.0°
N2	C13	N3	H10	179.8°	180.0°
H2	C2	C3	H3	64.6°	174.4°
H1	C2	C3	H3	177.2°	65.5°
H3	C3	N1	H8	33.3°	146.2°
H4	C5	C6	H5	0.4°	0.0°
H6	C8	C9	H7	0.0°	0.2°
H9	C13	N3	H10	0.2°	0.0°

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