A1B83

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.22Å
C1	N1	sing	1.35Å	1.36Å
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	1.47Å	1.48Å
C10	C11	doub	1.34Å	1.37Å	Aromatic
C11	C12	sing	1.40Å	1.46Å	Aromatic
C12	N3	doub	1.35Å	1.37Å	Aromatic
N3	C13	sing	1.31Å	1.36Å	Aromatic
C13	C14	doub	1.39Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.37Å	Aromatic
C15	C16	doub	1.40Å	1.39Å	Aromatic
C16	S1	sing	1.76Å	1.73Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C10	S1	sing	1.76Å	1.75Å	Aromatic
C5	C9	sing	1.51Å	1.50Å
C12	C16	sing	1.40Å	1.39Å	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
C13	H11	sing	1.08Å	1.08Å
C15	H13	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
C14	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	124.5°	120.1°
O1	C1	C10	119.3°	120.0°
C1	N1	C2	127.0°	120.0°
N1	C1	C10	116.1°	120.0°
C1	N1	H1	116.5°	120.0°
N1	C2	C3	120.0°	120.1°
N1	C2	C7	118.8°	120.1°
C2	N1	H1	116.5°	120.0°
C2	C3	C4	120.2°	119.9°
C3	C2	C7	121.0°	119.8°
C2	C3	H2	119.9°	120.1°
C3	C4	C5	118.8°	120.2°
C3	C4	H3	120.6°	120.0°
C4	C3	H2	119.9°	120.0°
C4	C5	C6	120.9°	120.1°
C4	C5	C9	129.6°	131.7°
C5	C4	H3	120.6°	119.9°
C5	C6	C7	120.7°	120.0°
C5	C6	C8	109.4°	108.2°
C6	C5	C9	109.3°	108.2°
C7	C6	C8	129.9°	131.7°
C6	C7	C2	118.2°	120.0°
C6	C7	H4	120.9°	120.0°
C6	C8	N2	101.3°	105.7°
C6	C8	H5	111.5°	110.2°
C6	C8	H6	111.5°	110.2°
C8	N2	C9	108.4°	103.9°
N2	C8	H5	111.5°	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	109.8°	111.0°
N2	C9	H8	111.5°	110.2°
N2	C9	H9	111.5°	110.2°
C1	C10	C11	128.9°	124.6°
C1	C10	S1	118.1°	124.7°
C10	C11	C12	111.5°	115.6°
C11	C10	S1	113.0°	110.7°
C10	C11	H10	124.3°	122.2°
C11	C12	N3	126.3°	128.5°
C11	C12	C16	112.1°	112.5°
C12	C11	H10	124.2°	122.2°
C12	N3	C13	116.7°	122.2°
N3	C12	C16	121.6°	119.0°
N3	C13	C14	123.7°	121.4°
N3	C13	H11	118.2°	119.3°
C13	C14	C15	119.6°	119.2°
C14	C13	H11	118.1°	119.3°
C13	C14	H12	120.2°	120.4°
C14	C15	C16	117.9°	118.6°
C14	C15	H13	121.1°	120.7°
C15	C14	H12	120.2°	120.4°
C15	C16	S1	127.2°	130.8°
C15	C16	C12	120.5°	119.6°
C16	C15	H13	121.1°	120.7°
C16	S1	C10	91.1°	91.6°
S1	C16	C12	112.2°	109.7°
C2	C7	H4	120.9°	120.0°
C5	C9	H8	111.5°	110.2°
C5	C9	H9	111.5°	110.2°
H5	C8	H6	109.5°	110.2°
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	176.8°	180.0°
O1	C1	N1	C2	6.8°	4.6°
O1	C1	C10	C11	163.8°	0.0°
O1	C1	C10	S1	16.8°	180.0°
O1	C1	N1	H1	173.2°	175.7°
C1	N1	C2	H1	180.0°	179.8°
C1	N1	C2	C3	33.5°	144.9°
N1	C1	C10	C11	19.2°	179.9°
C1	N1	C2	C7	141.2°	35.6°
N1	C1	C10	S1	160.2°	0.0°
N1	C2	C3	C7	174.6°	179.5°
N1	C2	C3	C4	177.9°	180.0°
N1	C2	C7	C6	177.0°	179.8°
C2	N1	C1	C10	176.4°	175.4°
N1	C2	C7	H4	3.0°	0.3°
N1	C2	C3	H2	2.2°	0.1°
C2	C3	C4	H2	180.0°	179.8°
C2	C3	C4	C5	3.6°	0.4°
C3	C2	C7	C6	2.4°	0.3°
C3	C2	N1	H1	146.5°	34.8°
C2	C3	C4	H3	176.4°	179.8°
C3	C2	C7	H4	177.6°	179.8°
C3	C4	C5	H3	180.0°	179.8°
C3	C4	C5	C6	3.2°	0.2°
C4	C3	C2	C7	3.3°	0.5°
C3	C4	C5	C9	178.3°	179.8°
C4	C5	C6	C9	176.0°	180.0°
C4	C5	C6	C7	2.4°	0.0°
C4	C5	C6	C8	177.3°	179.9°
C4	C5	C9	N2	164.6°	162.4°
C5	C4	C3	H2	176.4°	179.4°
C4	C5	C9	H8	76.8°	78.5°
C4	C5	C9	H9	45.9°	43.4°
C5	C6	C7	C8	179.6°	179.9°
C5	C6	C8	N2	17.9°	17.5°
C6	C5	C9	N2	19.9°	17.5°
C5	C6	C7	C2	2.0°	0.0°
C6	C5	C4	H3	176.8°	180.0°
C5	C6	C7	H4	178.1°	180.0°
C5	C6	C8	H5	100.7°	136.6°
C5	C6	C8	H6	136.6°	101.6°
C6	C5	C9	H8	98.7°	101.5°
C6	C5	C9	H9	138.5°	136.6°
C7	C6	C8	N2	162.4°	162.4°
C6	C7	C2	H4	180.0°	179.9°
C7	C6	C5	C9	178.4°	180.0°
C7	C6	C8	H5	78.9°	43.3°
C7	C6	C8	H6	43.8°	78.5°
C6	C8	N2	H5	118.7°	119.1°
C6	C8	N2	H6	118.7°	119.0°
C6	C8	N2	C9	31.1°	27.7°
C8	C6	C7	C2	177.7°	180.0°
C8	C6	C5	C9	1.3°	0.0°
C8	C6	C7	H4	2.3°	0.1°
C6	C8	H5	H6	123.8°	121.8°
C6	C8	N2	H7	151.0°	91.7°
C8	N2	C9	H7	119.8°	119.4°
C8	N2	C9	C5	31.8°	27.7°
N2	C8	H5	H6	123.8°	121.9°
C8	N2	C9	H8	86.8°	91.4°
C8	N2	C9	H9	150.5°	146.7°
N2	C9	C5	H8	118.6°	119.1°
N2	C9	C5	H9	118.6°	119.0°
C9	N2	C8	H5	87.5°	146.8°
C9	N2	C8	H6	149.8°	91.4°
N2	C9	H8	H9	123.9°	121.9°
C1	C10	C11	S1	179.4°	179.9°
C1	C10	C11	C12	176.4°	180.0°
C1	C10	S1	C16	177.9°	180.0°
C10	C1	N1	H1	3.6°	4.4°
C1	C10	C11	H10	3.6°	0.1°
C10	C11	C12	H10	180.0°	179.9°
C10	C11	C12	N3	176.8°	179.9°
C11	C10	S1	C16	1.6°	0.1°
C10	C11	C12	C16	3.3°	0.0°
C11	C12	N3	C16	179.9°	180.0°
C11	C12	N3	C13	178.8°	180.0°
C11	C12	C16	C15	178.8°	180.0°
C11	C12	C16	S1	2.1°	0.0°
C12	C11	C10	S1	3.0°	0.1°
C12	N3	C13	C14	0.4°	0.0°
N3	C12	C16	C15	1.3°	0.0°
N3	C12	C16	S1	178.0°	180.0°
C12	N3	C13	H11	179.6°	180.0°
N3	C12	C11	H10	3.2°	0.0°
N3	C13	C14	H11	180.0°	179.9°
N3	C13	C14	C15	0.5°	0.1°
C13	N3	C12	C16	1.3°	0.0°
N3	C13	C14	H12	179.5°	179.9°
C13	C14	C15	H12	180.0°	179.9°
C13	C14	C15	C16	0.5°	0.1°
C13	C14	C15	H13	179.5°	179.9°
C14	C15	C16	H13	180.0°	179.9°
C14	C15	C16	S1	176.5°	180.0°
C14	C15	C16	C12	0.4°	0.0°
C15	C14	C13	H11	179.5°	180.0°
C15	C16	S1	C12	176.4°	180.0°
C15	C16	S1	C10	176.8°	180.0°
C16	C15	C14	H12	179.5°	179.9°
S1	C16	C15	H13	3.5°	0.1°
C7	C2	N1	H1	38.9°	144.7°
C7	C2	C3	H2	176.7°	179.4°
C10	S1	C16	C12	0.4°	0.0°
S1	C10	C11	H10	177.0°	180.0°
C9	C5	C4	H3	1.7°	0.0°
C5	C9	N2	H7	151.6°	91.7°
C5	C9	H8	H9	123.9°	121.9°
C12	C16	C15	H13	179.7°	179.9°
C16	C12	C11	H10	176.7°	180.0°
H3	C4	C3	H2	3.6°	0.4°
H5	C8	N2	H7	32.3°	27.4°
H6	C8	N2	H7	90.3°	149.2°
H11	C13	C14	H12	0.5°	0.1°
H13	C15	C14	H12	0.5°	0.0°
H7	N2	C9	H8	33.0°	149.2°
H7	N2	C9	H9	89.7°	27.3°

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