A1B8I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	trip	1.14Å	1.15Å
C1	C2	sing	1.43Å	1.45Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.40Å	1.39Å	Aromatic
C5	C6	sing	1.48Å	1.50Å
C6	O1	doub	1.22Å	1.23Å
C6	N2	sing	1.35Å	1.36Å
N2	C7	sing	1.40Å	1.43Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C13	sing	1.51Å	1.50Å
C13	N3	sing	1.48Å	1.47Å
N3	C14	sing	1.48Å	1.47Å
C5	C15	sing	1.40Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C16	CL1	sing	1.74Å	1.74Å
C2	C16	sing	1.40Å	1.40Å	Aromatic
C7	C12	sing	1.39Å	1.40Å	Aromatic
C10	C14	sing	1.51Å	1.50Å
N3	H9	sing	1.01Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C15	H12	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å
C9	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	177.9°	179.9°
C1	C2	C3	119.3°	120.0°
C1	C2	C16	120.9°	120.1°
C2	C3	C4	119.8°	120.0°
C3	C2	C16	119.7°	120.0°
C2	C3	H1	120.1°	120.0°
C3	C4	C5	120.8°	120.0°
C3	C4	H2	119.6°	120.0°
C4	C3	H1	120.1°	120.0°
C4	C5	C6	118.2°	120.0°
C4	C5	C15	119.4°	120.0°
C5	C4	H2	119.6°	120.0°
C5	C6	O1	119.8°	120.0°
C5	C6	N2	117.0°	120.0°
C6	C5	C15	122.2°	120.0°
O1	C6	N2	122.9°	120.0°
C6	N2	C7	127.0°	120.0°
C6	N2	H3	116.5°	120.0°
N2	C7	C8	119.7°	120.1°
N2	C7	C12	119.8°	120.0°
C7	N2	H3	116.5°	120.0°
C7	C8	C9	120.6°	119.9°
C8	C7	C12	120.2°	119.9°
C7	C8	H4	119.7°	120.1°
C8	C9	C10	118.9°	120.1°
C9	C8	H4	119.7°	120.0°
C8	C9	H5	120.6°	120.0°
C9	C10	C11	120.7°	120.1°
C9	C10	C14	129.7°	131.7°
C10	C9	H5	120.5°	119.9°
C10	C11	C12	120.7°	120.0°
C10	C11	C13	109.3°	108.3°
C11	C10	C14	109.5°	108.2°
C12	C11	C13	129.9°	131.7°
C11	C12	C7	118.5°	119.9°
C11	C12	H6	120.8°	120.0°
C11	C13	N3	101.7°	105.6°
C11	C13	H7	111.4°	110.2°
C11	C13	H8	111.4°	110.3°
C13	N3	C14	108.5°	103.9°
C13	N3	H9	109.7°	111.0°
N3	C13	H7	111.4°	110.2°
N3	C13	H8	111.4°	110.2°
N3	C14	C10	101.3°	105.7°
C14	N3	H9	109.7°	111.0°
N3	C14	H10	111.5°	110.2°
N3	C14	H11	111.5°	110.2°
C5	C15	C16	120.2°	120.0°
C5	C15	H12	119.9°	120.0°
C15	C16	CL1	118.8°	120.0°
C15	C16	C2	119.9°	120.0°
C16	C15	H12	119.9°	120.0°
CL1	C16	C2	121.1°	120.0°
C7	C12	H6	120.8°	120.0°
C10	C14	H10	111.5°	110.2°
C10	C14	H11	111.5°	110.2°
H7	C13	H8	109.5°	110.2°
H10	C14	H11	109.5°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	C3	90.3°	172.7°
N1	C1	C2	C16	89.3°	6.8°
C1	C2	C3	C16	179.6°	179.5°
C1	C2	C3	C4	178.1°	180.0°
C1	C2	C16	C15	179.6°	179.7°
C1	C2	C16	CL1	4.3°	0.2°
C1	C2	C3	H1	1.9°	0.6°
C2	C3	C4	H1	180.0°	179.4°
C2	C3	C4	C5	0.9°	0.0°
C3	C2	C16	C15	0.8°	0.8°
C3	C2	C16	CL1	176.1°	179.8°
C2	C3	C4	H2	179.1°	179.7°
C3	C4	C5	H2	180.0°	179.7°
C3	C4	C5	C6	176.7°	179.7°
C3	C4	C5	C15	2.0°	0.2°
C4	C3	C2	C16	1.5°	0.5°
C4	C5	C6	C15	174.5°	180.0°
C4	C5	C6	O1	21.8°	0.0°
C4	C5	C6	N2	151.9°	180.0°
C4	C5	C15	C16	4.3°	0.1°
C4	C5	C15	H12	175.7°	180.0°
C5	C4	C3	H1	179.1°	179.4°
C5	C6	O1	N2	173.3°	180.0°
C5	C6	N2	C7	171.6°	174.7°
C6	C5	C15	C16	178.7°	180.0°
C6	C5	C4	H2	3.3°	0.0°
C6	C5	C15	H12	1.3°	0.1°
C5	C6	N2	H3	8.4°	5.3°
O1	C6	N2	C7	1.9°	5.3°
O1	C6	C5	C15	152.7°	180.0°
O1	C6	N2	H3	178.1°	174.7°
C6	N2	C7	H3	180.0°	180.0°
C6	N2	C7	C8	34.9°	33.3°
N2	C6	C5	C15	33.6°	0.0°
C6	N2	C7	C12	139.6°	146.7°
N2	C7	C8	C12	174.4°	180.0°
N2	C7	C8	C9	179.6°	180.0°
N2	C7	C12	C11	179.6°	180.0°
N2	C7	C8	H4	0.4°	0.0°
N2	C7	C12	H6	0.3°	0.1°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	3.9°	0.0°
C8	C7	C12	C11	6.0°	0.1°
C8	C7	N2	H3	145.1°	146.7°
C7	C8	C9	H5	176.1°	179.9°
C8	C7	C12	H6	174.0°	180.0°
C8	C9	C10	H5	180.0°	179.9°
C8	C9	C10	C11	3.6°	0.0°
C9	C8	C7	C12	5.2°	0.0°
C8	C9	C10	C14	179.9°	180.0°
C9	C10	C11	C14	177.2°	180.0°
C9	C10	C11	C12	4.6°	0.0°
C9	C10	C11	C13	178.7°	180.0°
C9	C10	C14	N3	163.8°	162.5°
C10	C9	C8	H4	176.1°	180.0°
C9	C10	C14	H10	77.6°	43.4°
C9	C10	C14	H11	45.1°	78.5°
C10	C11	C12	C13	176.0°	180.0°
C10	C11	C13	N3	17.2°	17.5°
C11	C10	C14	N3	19.4°	17.5°
C10	C11	C12	C7	5.7°	0.0°
C10	C11	C13	H7	101.6°	101.5°
C10	C11	C13	H8	135.9°	136.6°
C11	C10	C9	H5	176.5°	180.0°
C10	C11	C12	H6	174.3°	179.9°
C11	C10	C14	H10	99.3°	136.6°
C11	C10	C14	H11	138.1°	101.5°
C12	C11	C13	N3	159.2°	162.5°
C11	C12	C7	H6	180.0°	179.9°
C12	C11	C10	C14	178.3°	180.0°
C12	C11	C13	H7	82.1°	78.5°
C12	C11	C13	H8	40.5°	43.4°
C11	C13	N3	H7	118.7°	119.0°
C11	C13	N3	H8	118.7°	119.1°
C11	C13	N3	C14	30.1°	27.6°
C13	C11	C12	C7	178.3°	179.9°
C13	C11	C10	C14	1.5°	0.0°
C11	C13	N3	H9	149.9°	91.7°
C11	C13	H7	H8	123.6°	121.9°
C13	C11	C12	H6	1.7°	0.0°
C13	N3	C14	H9	119.8°	119.4°
C13	N3	C14	C10	30.8°	27.6°
N3	C13	H7	H8	123.6°	121.9°
C13	N3	C14	H10	87.8°	146.7°
C13	N3	C14	H11	149.5°	91.4°
N3	C14	C10	H10	118.7°	119.1°
N3	C14	C10	H11	118.7°	119.0°
C14	N3	C13	H7	88.7°	91.4°
C14	N3	C13	H8	148.8°	146.7°
N3	C14	H10	H11	123.8°	121.9°
C5	C15	C16	H12	180.0°	179.9°
C5	C15	C16	CL1	179.2°	180.0°
C5	C15	C16	C2	3.7°	0.6°
C15	C5	C4	H2	178.0°	180.0°
C15	C16	CL1	C2	175.4°	179.4°
CL1	C16	C15	H12	0.9°	0.1°
C2	C16	C15	H12	176.3°	179.5°
C16	C2	C3	H1	178.5°	179.9°
C12	C7	C8	H4	174.8°	180.0°
C12	C7	N2	H3	40.5°	33.4°
C10	C14	N3	H9	150.6°	91.7°
C14	C10	C9	H5	0.1°	0.0°
C10	C14	H10	H11	123.8°	121.9°
H9	N3	C13	H7	31.2°	149.3°
H9	N3	C13	H8	91.3°	27.4°
H9	N3	C14	H10	32.0°	27.3°
H9	N3	C14	H11	90.7°	149.2°
H2	C4	C3	H1	0.9°	0.3°
H4	C8	C9	H5	3.9°	0.0°

Release date:	2025-04-23
Definition date:	2025-04-11
Last modified:	2025-04-18
Release status:	REL
Processing site:	RCSB
Derived from:	7IA3