A1CJB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C7	sing	1.89Å	1.89Å
C6	C7	doub	1.38Å	1.41Å	Aromatic
C6	C5	sing	1.38Å	1.40Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
C5	C4	doub	1.38Å	1.41Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
C4	C9	sing	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.51Å	1.52Å
C3	C2	sing	1.53Å	1.55Å
C3	N1	sing	1.47Å	1.47Å
C2	C1	sing	1.51Å	1.54Å
N1	C10	sing	1.35Å	1.34Å
N4	C16	doub	1.32Å	1.34Å	Aromatic
N4	C11	sing	1.33Å	1.36Å	Aromatic
C10	O1	doub	1.21Å	1.23Å
C10	C11	sing	1.48Å	1.51Å
C1	O3	doub	1.21Å	1.25Å
C1	O2	sing	1.34Å	1.25Å
C16	N3	sing	1.32Å	1.34Å	Aromatic
C11	C12	doub	1.40Å	1.42Å	Aromatic
N3	C15	doub	1.33Å	1.36Å	Aromatic
C12	C15	sing	1.42Å	1.42Å	Aromatic
C12	C13	sing	1.46Å	1.44Å	Aromatic
C15	N2	sing	1.37Å	1.38Å	Aromatic
C13	C14	doub	1.34Å	1.37Å	Aromatic
N2	C14	sing	1.37Å	1.38Å	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
C14	H10	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
N2	H11	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	C6	120.1°	120.0°
BR1	C7	C8	118.8°	120.0°
C7	C6	C5	119.7°	120.0°
C6	C7	C8	121.1°	120.0°
C7	C6	H5	120.2°	120.0°
C6	C5	C4	119.5°	120.0°
C6	C5	H4	120.2°	120.0°
C5	C6	H5	120.1°	120.0°
C7	C8	C9	119.2°	120.0°
C7	C8	H6	120.4°	120.0°
C5	C4	C9	120.1°	120.0°
C5	C4	C3	120.3°	120.0°
C4	C5	H4	120.2°	120.0°
C8	C9	C4	120.4°	120.0°
C9	C8	H6	120.4°	120.0°
C8	C9	H7	119.8°	120.0°
C9	C4	C3	119.6°	120.0°
C4	C9	H7	119.8°	120.0°
C4	C3	C2	107.6°	109.5°
C4	C3	N1	110.5°	109.5°
C4	C3	H3	108.7°	109.5°
C2	C3	N1	112.2°	109.4°
C3	C2	C1	112.2°	109.5°
C3	C2	H2	108.8°	109.5°
C3	C2	H1	108.8°	109.5°
C2	C3	H3	108.4°	109.4°
C3	N1	C10	129.1°	120.0°
N1	C3	H3	109.4°	109.5°
C3	N1	H8	115.5°	120.0°
C2	C1	O3	118.0°	120.0°
C2	C1	O2	117.4°	120.0°
C1	C2	H2	108.8°	109.5°
C1	C2	H1	108.8°	109.4°
N1	C10	O1	124.0°	120.0°
N1	C10	C11	113.2°	120.0°
C10	N1	H8	115.4°	120.0°
C16	N4	C11	119.8°	121.1°
N4	C16	N3	128.5°	122.8°
N4	C16	H12	115.7°	118.6°
N4	C11	C10	120.1°	120.9°
N4	C11	C12	118.3°	118.2°
O1	C10	C11	122.7°	120.0°
C10	C11	C12	121.7°	120.9°
O3	C1	O2	124.5°	120.0°
C1	O2	H13	109.5°	117.0°
C16	N3	C15	111.5°	120.8°
N3	C16	H12	115.8°	118.6°
C11	C12	C15	115.4°	118.6°
C11	C12	C13	136.9°	135.3°
N3	C15	C12	126.5°	118.5°
N3	C15	N2	127.4°	134.5°
C15	C12	C13	107.7°	106.1°
C12	C15	N2	106.0°	107.0°
C12	C13	C14	106.9°	106.9°
C12	C13	H9	126.6°	126.5°
C15	N2	C14	110.3°	110.0°
C15	N2	H11	124.9°	125.0°
C13	C14	N2	109.1°	110.0°
C14	C13	H9	126.5°	126.6°
C13	C14	H10	125.5°	125.0°
N2	C14	H10	125.4°	125.0°
C14	N2	H11	124.9°	125.0°
H2	C2	H1	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C7	C6	C8	179.7°	179.9°
BR1	C7	C6	C5	179.8°	180.0°
BR1	C7	C8	C9	179.5°	179.9°
BR1	C7	C6	H5	0.2°	0.0°
BR1	C7	C8	H6	0.5°	0.1°
C7	C6	C5	H5	180.0°	180.0°
C7	C6	C5	C4	0.1°	0.1°
C6	C7	C8	C9	0.2°	0.0°
C7	C6	C5	H4	179.9°	180.0°
C6	C7	C8	H6	179.8°	180.0°
C5	C6	C7	C8	0.1°	0.1°
C6	C5	C4	H4	180.0°	180.0°
C6	C5	C4	C9	0.6°	0.0°
C6	C5	C4	C3	179.1°	179.7°
C7	C8	C9	H6	180.0°	179.9°
C7	C8	C9	C4	0.6°	0.0°
C8	C7	C6	H5	179.9°	179.9°
C7	C8	C9	H7	179.4°	179.7°
C5	C4	C9	C8	0.8°	0.0°
C5	C4	C9	C3	178.5°	179.7°
C5	C4	C3	C2	66.7°	80.3°
C5	C4	C3	N1	170.5°	39.7°
C5	C4	C3	H3	50.5°	159.7°
C4	C5	C6	H5	179.9°	179.9°
C5	C4	C9	H7	179.1°	179.7°
C8	C9	C4	H7	180.0°	179.7°
C8	C9	C4	C3	179.4°	179.7°
C9	C4	C3	C2	111.8°	100.0°
C9	C4	C3	N1	11.0°	140.0°
C9	C4	C3	H3	131.0°	20.0°
C9	C4	C5	H4	179.4°	180.0°
C4	C9	C8	H6	179.4°	179.9°
C4	C3	C2	N1	121.7°	120.0°
C4	C3	C2	H3	117.4°	120.0°
C4	C3	N1	H3	119.6°	120.1°
C4	C3	C2	C1	78.0°	174.4°
C4	C3	N1	C10	159.5°	81.3°
C4	C3	C2	H2	42.4°	54.4°
C4	C3	C2	H1	161.6°	65.6°
C3	C4	C5	H4	0.9°	0.3°
C3	C4	C9	H7	0.6°	0.0°
C4	C3	N1	H8	20.5°	98.7°
C2	C3	N1	H3	120.3°	119.9°
C3	C2	C1	H2	120.4°	120.0°
C3	C2	C1	H1	120.4°	120.0°
C2	C3	N1	C10	39.5°	158.7°
C3	C2	C1	O3	36.0°	5.5°
C3	C2	C1	O2	142.9°	174.7°
C3	C2	H2	H1	118.8°	120.0°
C2	C3	N1	H8	140.5°	21.3°
N1	C3	C2	C1	43.7°	65.6°
C3	N1	C10	H8	180.0°	180.0°
C3	N1	C10	O1	0.1°	4.9°
C3	N1	C10	C11	179.1°	175.1°
N1	C3	C2	H2	164.1°	174.4°
N1	C3	C2	H1	76.7°	54.4°
C2	C1	O3	O2	178.7°	179.8°
C1	C2	H2	H1	118.8°	119.9°
C1	C2	C3	H3	164.6°	54.4°
C2	C1	O2	H13	178.8°	179.7°
N1	C10	C11	N4	41.9°	0.3°
N1	C10	O1	C11	178.9°	180.0°
N1	C10	C11	C12	137.3°	180.0°
C10	N1	C3	H3	80.8°	38.8°
C16	N4	C11	C10	179.6°	179.7°
N4	C16	N3	H12	180.0°	179.6°
C16	N4	C11	C12	0.4°	0.7°
N4	C16	N3	C15	0.2°	0.4°
N4	C11	C10	O1	139.1°	179.7°
N4	C11	C10	C12	179.2°	179.7°
C11	N4	C16	N3	0.1°	0.7°
N4	C11	C12	C15	0.4°	0.3°
N4	C11	C12	C13	179.7°	179.7°
C11	N4	C16	H12	179.9°	179.7°
O1	C10	C11	C12	41.7°	0.0°
O1	C10	N1	H8	179.9°	175.1°
C10	C11	C12	C15	179.6°	180.0°
C10	C11	C12	C13	0.5°	0.1°
C11	C10	N1	H8	0.9°	4.9°
O3	C1	C2	H2	84.4°	114.5°
O3	C1	C2	H1	156.4°	125.6°
O3	C1	O2	H13	0.0°	0.0°
O2	C1	C2	H2	96.7°	65.3°
O2	C1	C2	H1	22.5°	54.7°
C16	N3	C15	C12	0.2°	0.0°
C16	N3	C15	N2	179.8°	179.9°
C11	C12	C15	N3	0.1°	0.0°
C11	C12	C15	C13	179.9°	180.0°
C11	C12	C15	N2	179.9°	180.0°
C11	C12	C13	C14	179.8°	180.0°
C11	C12	C13	H9	0.2°	0.0°
N3	C15	C12	N2	180.0°	180.0°
N3	C15	C12	C13	180.0°	180.0°
N3	C15	N2	C14	180.0°	180.0°
C15	N3	C16	H12	179.8°	180.0°
N3	C15	N2	H11	0.0°	0.0°
C15	C12	C13	C14	0.0°	0.0°
C12	C15	N2	C14	0.0°	0.0°
C15	C12	C13	H9	179.9°	180.0°
C12	C15	N2	H11	180.0°	180.0°
C13	C12	C15	N2	0.0°	0.0°
C12	C13	C14	H9	180.0°	180.0°
C12	C13	C14	N2	0.0°	0.0°
C12	C13	C14	H10	180.0°	180.0°
C15	N2	C14	C13	0.0°	0.0°
C15	N2	C14	H11	180.0°	180.0°
C15	N2	C14	H10	180.0°	180.0°
C13	C14	N2	H10	180.0°	180.0°
C13	C14	N2	H11	180.0°	180.0°
N2	C14	C13	H9	179.9°	179.9°
H2	C2	C3	H3	75.0°	65.7°
H1	C2	C3	H3	44.2°	174.4°
H3	C3	N1	H8	99.2°	141.2°
H4	C5	C6	H5	0.1°	0.1°
H6	C8	C9	H7	0.6°	0.2°
H9	C13	C14	H10	0.1°	0.0°
H10	C14	N2	H11	0.0°	0.0°

Release date:	2025-09-17
Definition date:	2025-07-23
Last modified:	2025-09-12
Release status:	REL
Processing site:	RCSB
Derived from:	7IIW