A1B8H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.23Å
C1	N1	sing	1.35Å	1.35Å
N1	C2	sing	1.40Å	1.42Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C8	sing	1.51Å	1.50Å
C8	N2	sing	1.48Å	1.47Å
N2	C9	sing	1.48Å	1.47Å
C1	C10	sing	1.47Å	1.50Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C14	N3	sing	1.38Å	1.37Å	Aromatic
N3	C15	sing	1.36Å	1.34Å	Aromatic
C15	N4	doub	1.30Å	1.31Å	Aromatic
N4	C16	sing	1.35Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C10	C16	sing	1.41Å	1.40Å	Aromatic
C5	C9	sing	1.51Å	1.50Å
C14	C16	doub	1.40Å	1.40Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
N3	H13	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C13	H12	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
N2	H7	sing	1.01Å	1.00Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	123.4°	120.0°
O1	C1	C10	119.7°	120.0°
C1	N1	C2	128.5°	120.0°
N1	C1	C10	116.9°	120.0°
C1	N1	H1	115.7°	120.0°
N1	C2	C3	121.3°	120.1°
N1	C2	C7	118.0°	120.1°
C2	N1	H1	115.7°	120.0°
C2	C3	C4	120.3°	119.9°
C3	C2	C7	120.5°	119.9°
C2	C3	H2	119.9°	120.1°
C3	C4	C5	119.0°	120.1°
C3	C4	H3	120.5°	120.0°
C4	C3	H2	119.9°	120.0°
C4	C5	C6	120.8°	120.1°
C4	C5	C9	129.8°	131.7°
C5	C4	H3	120.5°	119.9°
C5	C6	C7	120.7°	120.0°
C5	C6	C8	109.4°	108.2°
C6	C5	C9	109.4°	108.2°
C7	C6	C8	129.8°	131.7°
C6	C7	C2	118.4°	120.0°
C6	C7	H4	120.8°	120.1°
C6	C8	N2	101.4°	105.7°
C6	C8	H5	111.5°	110.2°
C6	C8	H6	111.4°	110.2°
C8	N2	C9	108.4°	103.9°
N2	C8	H5	111.4°	110.2°
N2	C8	H6	111.4°	110.2°
C8	N2	H7	109.7°	111.0°
N2	C9	C5	101.1°	105.7°
C9	N2	H7	109.7°	111.0°
N2	C9	H8	111.5°	110.2°
N2	C9	H9	111.5°	110.2°
C1	C10	C11	121.1°	120.3°
C1	C10	C16	122.0°	120.3°
C10	C11	C12	122.1°	120.4°
C11	C10	C16	116.8°	119.4°
C10	C11	H10	118.9°	119.8°
C11	C12	C13	121.5°	120.6°
C12	C11	H10	118.9°	119.8°
C11	C12	H11	119.3°	119.7°
C12	C13	C14	116.9°	120.2°
C12	C13	H12	121.5°	119.9°
C13	C12	H11	119.3°	119.6°
C13	C14	N3	132.0°	134.0°
C13	C14	C16	122.3°	120.0°
C14	C13	H12	121.5°	119.9°
C14	N3	C15	106.8°	107.1°
N3	C14	C16	105.7°	106.0°
C14	N3	H13	126.6°	126.4°
N3	C15	N4	113.8°	110.0°
C15	N3	H13	126.6°	126.4°
N3	C15	H14	123.1°	125.0°
C15	N4	C16	104.5°	109.8°
N4	C15	H14	123.1°	125.0°
N4	C16	C10	130.6°	133.5°
N4	C16	C14	109.0°	107.1°
C2	C7	H4	120.8°	120.0°
C10	C16	C14	120.3°	119.4°
C5	C9	H8	111.5°	110.3°
C5	C9	H9	111.5°	110.2°
H5	C8	H6	109.5°	110.3°
H8	C9	H9	109.5°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C10	177.8°	180.0°
O1	C1	N1	C2	7.5°	4.7°
O1	C1	C10	C11	164.0°	180.0°
O1	C1	C10	C16	16.2°	0.0°
O1	C1	N1	H1	172.4°	175.6°
C1	N1	C2	H1	180.0°	179.7°
C1	N1	C2	C3	38.4°	144.9°
N1	C1	C10	C11	18.1°	0.0°
C1	N1	C2	C7	136.7°	35.7°
N1	C1	C10	C16	161.7°	180.0°
N1	C2	C3	C7	175.0°	179.4°
N1	C2	C3	C4	179.9°	180.0°
N1	C2	C7	C6	179.1°	179.7°
C2	N1	C1	C10	174.7°	175.3°
N1	C2	C7	H4	0.9°	0.3°
N1	C2	C3	H2	0.1°	0.0°
C2	C3	C4	H2	180.0°	179.9°
C2	C3	C4	C5	3.4°	0.6°
C3	C2	C7	C6	5.7°	0.3°
C3	C2	N1	H1	141.6°	34.8°
C2	C3	C4	H3	176.6°	179.7°
C3	C2	C7	H4	174.3°	179.7°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	C6	2.6°	0.3°
C4	C3	C2	C7	5.1°	0.6°
C3	C4	C5	C9	179.3°	179.8°
C4	C5	C6	C9	177.3°	180.0°
C4	C5	C6	C7	3.4°	0.0°
C4	C5	C6	C8	179.1°	180.0°
C4	C5	C9	N2	163.0°	162.5°
C5	C4	C3	H2	176.6°	179.4°
C4	C5	C9	H8	78.4°	78.4°
C4	C5	C9	H9	44.3°	43.5°
C5	C6	C7	C8	176.8°	180.0°
C5	C6	C8	N2	17.2°	17.5°
C6	C5	C9	N2	20.0°	17.6°
C5	C6	C7	C2	4.9°	0.0°
C6	C5	C4	H3	177.4°	180.0°
C5	C6	C7	H4	175.1°	180.0°
C5	C6	C8	H5	101.5°	136.6°
C5	C6	C8	H6	135.9°	101.5°
C6	C5	C9	H8	98.6°	101.5°
C6	C5	C9	H9	138.7°	136.6°
C7	C6	C8	N2	159.9°	162.5°
C6	C7	C2	H4	180.0°	180.0°
C7	C6	C5	C9	179.3°	180.0°
C7	C6	C8	H5	81.4°	43.5°
C7	C6	C8	H6	41.2°	78.5°
C6	C8	N2	H5	118.7°	119.0°
C6	C8	N2	H6	118.7°	119.0°
C6	C8	N2	C9	30.5°	27.7°
C8	C6	C7	C2	178.2°	179.9°
C8	C6	C5	C9	1.8°	0.0°
C8	C6	C7	H4	1.8°	0.0°
C6	C8	H5	H6	123.7°	121.9°
C6	C8	N2	H7	150.3°	91.7°
C8	N2	C9	H7	119.8°	119.4°
C8	N2	C9	C5	31.5°	27.7°
N2	C8	H5	H6	123.7°	121.9°
C8	N2	C9	H8	87.2°	91.4°
C8	N2	C9	H9	150.1°	146.7°
N2	C9	C5	H8	118.6°	119.1°
N2	C9	C5	H9	118.7°	119.0°
C9	N2	C8	H5	88.3°	146.7°
C9	N2	C8	H6	149.2°	91.4°
N2	C9	H8	H9	123.9°	121.8°
C1	C10	C11	C16	179.8°	180.0°
C1	C10	C11	C12	179.3°	180.0°
C1	C10	C16	N4	2.0°	0.4°
C1	C10	C16	C14	179.6°	180.0°
C10	C1	N1	H1	5.4°	4.3°
C1	C10	C11	H10	0.7°	0.1°
C10	C11	C12	H10	180.0°	179.9°
C10	C11	C12	C13	1.8°	0.0°
C11	C10	C16	N4	177.8°	179.6°
C11	C10	C16	C14	0.2°	0.0°
C10	C11	C12	H11	178.2°	180.0°
C11	C12	C13	H11	180.0°	180.0°
C11	C12	C13	C14	1.4°	0.0°
C12	C11	C10	C16	0.9°	0.0°
C11	C12	C13	H12	178.6°	180.0°
C12	C13	C14	H12	180.0°	180.0°
C12	C13	C14	N3	179.5°	180.0°
C12	C13	C14	C16	0.3°	0.1°
C13	C12	C11	H10	178.2°	180.0°
C13	C14	N3	C16	179.8°	180.0°
C13	C14	N3	C15	179.7°	179.9°
C13	C14	C16	N4	178.6°	179.7°
C13	C14	C16	C10	0.5°	0.1°
C13	C14	N3	H13	0.3°	0.3°
C14	C13	C12	H11	178.6°	180.0°
C14	N3	C15	H13	180.0°	179.7°
C14	N3	C15	N4	2.0°	0.3°
N3	C14	C16	N4	1.6°	0.3°
N3	C14	C16	C10	179.6°	180.0°
N3	C14	C13	H12	0.4°	0.0°
C14	N3	C15	H14	178.1°	179.8°
N3	C15	N4	H14	180.0°	179.9°
N3	C15	N4	C16	2.9°	0.5°
C15	N3	C14	C16	0.1°	0.0°
C15	N4	C16	C10	179.6°	179.9°
C15	N4	C16	C14	2.6°	0.5°
N4	C15	N3	H13	178.1°	180.0°
N4	C16	C10	C14	177.6°	179.6°
C16	N4	C15	H14	177.2°	179.6°
C7	C2	N1	H1	43.3°	144.6°
C7	C2	C3	H2	174.9°	179.3°
C16	C10	C11	H10	179.1°	180.0°
C9	C5	C4	H3	0.7°	0.0°
C5	C9	N2	H7	151.3°	91.7°
C5	C9	H8	H9	123.9°	121.9°
C16	C14	N3	H13	179.9°	179.7°
C16	C14	C13	H12	179.8°	180.0°
H13	N3	C15	H14	1.9°	0.1°
H3	C4	C3	H2	3.5°	0.4°
H5	C8	N2	H7	31.6°	27.3°
H6	C8	N2	H7	91.0°	149.3°
H12	C13	C12	H11	1.4°	0.0°
H7	N2	C9	H8	32.7°	149.2°
H7	N2	C9	H9	90.1°	27.4°
H10	C11	C12	H11	1.8°	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:	7IA4