A1B81

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	1.41Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	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	1.48Å	1.49Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.36Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	S1	sing	1.77Å	1.71Å	Aromatic
S1	N3	sing	1.69Å	1.67Å	Aromatic
N3	C14	doub	1.29Å	1.31Å	Aromatic
C14	C15	sing	1.45Å	1.47Å	Aromatic
C15	C16	doub	1.41Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C10	C16	sing	1.39Å	1.39Å	Aromatic
C5	C9	sing	1.51Å	1.50Å
C13	C15	sing	1.41Å	1.40Å	Aromatic
N1	H1	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
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
C14	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	124.2°	120.0°
O1	C1	C10	120.5°	120.0°
C1	N1	C2	128.7°	120.0°
N1	C1	C10	115.1°	120.0°
C1	N1	H1	115.6°	120.0°
N1	C2	C3	120.6°	120.1°
N1	C2	C7	117.8°	120.1°
C2	N1	H1	115.7°	120.0°
C2	C3	C4	119.9°	119.9°
C3	C2	C7	121.4°	119.9°
C2	C3	H2	120.1°	120.0°
C3	C4	C5	118.9°	120.1°
C3	C4	H3	120.5°	120.0°
C4	C3	H2	120.0°	120.0°
C4	C5	C6	121.1°	120.0°
C4	C5	C9	129.9°	131.7°
C5	C4	H3	120.6°	119.9°
C5	C6	C7	120.6°	120.1°
C5	C6	C8	109.3°	108.2°
C6	C5	C9	109.0°	108.2°
C7	C6	C8	130.1°	131.7°
C6	C7	C2	118.0°	119.9°
C6	C7	H4	121.0°	120.0°
C6	C8	N2	101.1°	105.6°
C6	C8	H5	111.5°	110.2°
C6	C8	H6	111.5°	110.2°
C8	N2	C9	107.3°	103.9°
N2	C8	H5	111.5°	110.2°
N2	C8	H6	111.6°	110.2°
C8	N2	H7	110.0°	111.0°
N2	C9	C5	100.8°	105.7°
C9	N2	H7	110.0°	111.0°
N2	C9	H8	111.6°	110.3°
N2	C9	H9	111.6°	110.2°
C1	C10	C11	120.8°	119.7°
C1	C10	C16	118.1°	119.7°
C10	C11	C12	121.0°	120.0°
C11	C10	C16	121.1°	120.7°
C10	C11	H10	119.5°	120.0°
C11	C12	C13	117.6°	120.1°
C12	C11	H10	119.5°	120.0°
C11	C12	H11	121.2°	120.0°
C12	C13	S1	128.2°	133.3°
C12	C13	C15	122.0°	121.2°
C13	C12	H11	121.2°	119.9°
C13	S1	N3	93.5°	96.1°
S1	C13	C15	109.8°	105.5°
S1	N3	C14	113.7°	109.1°
N3	C14	C15	112.7°	117.8°
N3	C14	H12	123.6°	121.1°
C14	C15	C16	130.5°	130.5°
C14	C15	C13	110.2°	111.5°
C15	C14	H12	123.6°	121.1°
C15	C16	C10	119.0°	120.0°
C16	C15	C13	119.3°	118.0°
C15	C16	H13	120.5°	120.0°
C2	C7	H4	121.0°	120.0°
C10	C16	H13	120.5°	120.0°
C5	C9	H8	111.6°	110.2°
C5	C9	H9	111.6°	110.2°
H5	C8	H6	109.5°	110.3°
H8	C9	H9	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C10	175.1°	180.0°
O1	C1	N1	C2	3.1°	4.6°
O1	C1	C10	C11	24.5°	179.9°
O1	C1	C10	C16	153.0°	0.0°
O1	C1	N1	H1	176.9°	175.6°
C1	N1	C2	H1	180.0°	179.8°
C1	N1	C2	C3	28.7°	145.0°
N1	C1	C10	C11	150.8°	0.0°
C1	N1	C2	C7	146.3°	35.5°
N1	C1	C10	C16	31.6°	180.0°
N1	C2	C3	C7	174.9°	179.5°
N1	C2	C3	C4	177.1°	179.9°
N1	C2	C7	C6	178.0°	179.7°
C2	N1	C1	C10	178.2°	175.4°
N1	C2	C7	H4	2.0°	0.3°
N1	C2	C3	H2	2.9°	0.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	1.0°	0.6°
C3	C2	C7	C6	3.0°	0.3°
C3	C2	N1	H1	151.3°	34.8°
C2	C3	C4	H3	179.0°	179.7°
C3	C2	C7	H4	177.0°	179.7°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	C6	0.7°	0.3°
C4	C3	C2	C7	2.2°	0.6°
C3	C4	C5	C9	178.4°	179.7°
C4	C5	C6	C9	178.1°	179.9°
C4	C5	C6	C7	1.6°	0.0°
C4	C5	C6	C8	180.0°	180.0°
C4	C5	C9	N2	160.0°	162.4°
C5	C4	C3	H2	179.0°	179.5°
C4	C5	C9	H8	81.5°	78.5°
C4	C5	C9	H9	41.4°	43.4°
C5	C6	C7	C8	178.0°	180.0°
C5	C6	C8	N2	19.2°	17.5°
C6	C5	C9	N2	22.1°	17.5°
C5	C6	C7	C2	2.7°	0.0°
C6	C5	C4	H3	179.3°	180.0°
C5	C6	C7	H4	177.4°	179.9°
C5	C6	C8	H5	99.4°	136.6°
C5	C6	C8	H6	137.9°	101.5°
C6	C5	C9	H8	96.4°	101.6°
C6	C5	C9	H9	140.7°	136.6°
C7	C6	C8	N2	159.0°	162.5°
C6	C7	C2	H4	180.0°	180.0°
C7	C6	C5	C9	179.7°	180.0°
C7	C6	C8	H5	82.4°	43.5°
C7	C6	C8	H6	40.3°	78.5°
C6	C8	N2	H5	118.6°	119.0°
C6	C8	N2	H6	118.6°	119.0°
C6	C8	N2	C9	33.7°	27.6°
C8	C6	C7	C2	179.3°	180.0°
C8	C6	C5	C9	1.9°	0.0°
C8	C6	C7	H4	0.7°	0.0°
C6	C8	H5	H6	123.9°	121.9°
C6	C8	N2	H7	153.4°	91.8°
C8	N2	C9	H7	119.7°	119.4°
C8	N2	C9	C5	34.8°	27.6°
N2	C8	H5	H6	123.9°	121.9°
C8	N2	C9	H8	83.8°	91.4°
C8	N2	C9	H9	153.4°	146.7°
N2	C9	C5	H8	118.6°	119.1°
N2	C9	C5	H9	118.6°	119.1°
C9	N2	C8	H5	84.9°	146.7°
C9	N2	C8	H6	152.4°	91.3°
N2	C9	H8	H9	124.1°	121.9°
C1	C10	C11	C16	177.5°	180.0°
C1	C10	C11	C12	178.8°	180.0°
C1	C10	C16	C15	179.1°	180.0°
C10	C1	N1	H1	1.8°	4.4°
C1	C10	C11	H10	1.2°	0.1°
C1	C10	C16	H13	0.9°	0.0°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C11	C10	C16	C15	1.6°	0.0°
C10	C11	C12	H11	179.9°	180.0°
C11	C10	C16	H13	178.4°	180.0°
C11	C12	C13	H11	180.0°	180.0°
C11	C12	C13	S1	179.6°	180.0°
C12	C11	C10	C16	1.3°	0.0°
C11	C12	C13	C15	0.8°	0.0°
C12	C13	S1	C15	179.6°	180.0°
C12	C13	S1	N3	178.2°	180.0°
C12	C13	C15	C14	178.7°	180.0°
C12	C13	C15	C16	0.6°	0.0°
C13	C12	C11	H10	179.9°	180.0°
C13	S1	N3	C14	1.5°	0.0°
S1	C13	C15	C14	1.0°	0.0°
S1	C13	C15	C16	179.8°	180.0°
S1	C13	C12	H11	0.4°	0.0°
S1	N3	C14	C15	1.2°	0.0°
N3	S1	C13	C15	1.4°	0.0°
S1	N3	C14	H12	178.8°	180.0°
N3	C14	C15	H12	180.0°	180.0°
N3	C14	C15	C16	179.0°	180.0°
N3	C14	C15	C13	0.1°	0.1°
C14	C15	C16	C13	179.0°	179.9°
C14	C15	C16	C10	179.7°	180.0°
C14	C15	C16	H13	0.3°	0.0°
C15	C16	C10	H13	180.0°	180.0°
C16	C15	C14	H12	1.0°	0.0°
C7	C2	N1	H1	33.7°	144.7°
C7	C2	C3	H2	177.8°	179.5°
C10	C16	C15	C13	0.6°	0.0°
C16	C10	C11	H10	178.7°	180.0°
C9	C5	C4	H3	1.6°	0.0°
C5	C9	N2	H7	154.5°	91.8°
C5	C9	H8	H9	124.0°	121.8°
C15	C13	C12	H11	179.2°	180.0°
C13	C15	C14	H12	179.9°	180.0°
C13	C15	C16	H13	179.4°	180.0°
H3	C4	C3	H2	1.0°	0.2°
H5	C8	N2	H7	34.8°	27.3°
H6	C8	N2	H7	87.9°	149.3°
H7	N2	C9	H8	35.9°	149.2°
H7	N2	C9	H9	87.0°	27.3°
H10	C11	C12	H11	0.1°	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:	7IAK