A1BAU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C11	sing	1.43Å	1.41Å
C11	C10	sing	1.53Å	1.56Å
C11	C12	sing	1.53Å	1.53Å
C10	C9	sing	1.53Å	1.54Å
C12	C13	sing	1.53Å	1.54Å
C9	C8	sing	1.53Å	1.57Å
C7	C8	sing	1.53Å	1.62Å
C7	N2	sing	1.47Å	1.49Å
C8	C13	sing	1.53Å	1.56Å
C8	O2	sing	1.43Å	1.39Å
N2	C6	sing	1.38Å	1.41Å
C1	C2	sing	1.51Å	1.47Å
C6	C5	doub	1.40Å	1.45Å	Aromatic
C6	N3	sing	1.33Å	1.38Å	Aromatic
C2	C5	sing	1.46Å	1.45Å	Aromatic
C2	C3	doub	1.34Å	1.39Å	Aromatic
C5	C4	sing	1.41Å	1.44Å	Aromatic
N3	C14	doub	1.32Å	1.38Å	Aromatic
C3	N1	sing	1.37Å	1.38Å	Aromatic
C4	N1	sing	1.37Å	1.36Å	Aromatic
C4	N4	doub	1.33Å	1.37Å	Aromatic
C14	N4	sing	1.32Å	1.34Å	Aromatic
N2	H7	sing	0.97Å	1.00Å
C3	H5	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C14	H20	sing	1.08Å	1.08Å
C1	H2	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C11	H1	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
N1	H6	sing	0.97Å	1.00Å
O1	H18	sing	0.97Å	0.95Å
O2	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C11	C10	106.1°	109.5°
O1	C11	C12	107.1°	109.4°
O1	C11	H1	110.4°	109.5°
C11	O1	H18	109.5°	114.0°
C10	C11	C12	116.3°	109.5°
C11	C10	C9	120.1°	109.5°
C11	C10	H12	106.7°	109.5°
C11	C10	H13	106.8°	109.5°
C10	C11	H1	108.3°	109.5°
C11	C12	C13	115.2°	109.5°
C11	C12	H15	108.0°	109.5°
C11	C12	H14	108.0°	109.5°
C12	C11	H1	108.6°	109.5°
C10	C9	C8	120.3°	109.4°
C10	C9	H10	106.7°	109.5°
C10	C9	H11	106.7°	109.4°
C9	C10	H12	106.7°	109.4°
C9	C10	H13	106.7°	109.5°
C12	C13	C8	118.8°	109.4°
C13	C12	H15	108.0°	109.4°
C13	C12	H14	108.0°	109.5°
C12	C13	H17	107.1°	109.5°
C12	C13	H16	107.1°	109.5°
C9	C8	C7	112.6°	109.4°
C9	C8	C13	113.0°	109.5°
C9	C8	O2	107.5°	109.5°
C8	C9	H10	106.7°	109.5°
C8	C9	H11	106.7°	109.5°
C8	C7	N2	119.0°	109.4°
C7	C8	C13	112.7°	109.5°
C7	C8	O2	102.1°	109.5°
C8	C7	H9	107.0°	109.5°
C8	C7	H8	107.0°	109.5°
C7	N2	C6	130.5°	119.9°
C7	N2	H7	104.0°	120.0°
N2	C7	H9	107.0°	109.5°
N2	C7	H8	107.0°	109.5°
C13	C8	O2	108.1°	109.5°
C8	C13	H17	107.1°	109.5°
C8	C13	H16	107.1°	109.4°
C8	O2	H19	109.5°	114.0°
N2	C6	C5	119.3°	120.8°
N2	C6	N3	121.7°	120.9°
C6	N2	H7	104.0°	120.0°
C1	C2	C5	126.1°	126.6°
C1	C2	C3	125.7°	126.6°
C2	C1	H2	109.5°	109.4°
C2	C1	H4	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C5	C6	N3	119.0°	118.3°
C6	C5	C2	140.1°	135.1°
C6	C5	C4	114.7°	118.7°
C6	N3	C14	119.5°	121.0°
C5	C2	C3	108.1°	106.8°
C2	C5	C4	105.2°	106.2°
C2	C3	N1	107.4°	109.8°
C2	C3	H5	126.3°	125.1°
C5	C4	N1	107.8°	107.2°
C5	C4	N4	126.6°	118.5°
N3	C14	N4	126.6°	122.7°
N3	C14	H20	116.7°	118.6°
C3	N1	C4	111.5°	110.1°
N1	C3	H5	126.3°	125.1°
C3	N1	H6	124.2°	125.0°
N1	C4	N4	125.7°	134.3°
C4	N1	H6	124.2°	125.0°
C4	N4	C14	113.6°	120.7°
N4	C14	H20	116.7°	118.6°
H10	C9	H11	109.4°	109.5°
H15	C12	H14	109.5°	109.5°
H2	C1	H4	109.4°	109.4°
H2	C1	H3	109.4°	109.4°
H4	C1	H3	109.5°	109.5°
H12	C10	H13	109.5°	109.4°
H17	C13	H16	109.5°	109.5°
H9	C7	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C11	C10	C12	118.9°	120.0°
O1	C11	C10	H1	118.5°	120.0°
O1	C11	C12	H1	119.2°	120.0°
O1	C11	C10	C9	113.8°	60.0°
O1	C11	C12	C13	145.7°	60.0°
O1	C11	C12	H15	24.9°	60.0°
O1	C11	C12	H14	93.4°	180.0°
O1	C11	C10	H12	124.7°	60.0°
O1	C11	C10	H13	7.7°	180.0°
C10	C11	C12	H1	122.4°	120.0°
C11	C10	C9	H12	121.5°	120.0°
C11	C10	C9	H13	121.5°	120.0°
C10	C11	C12	C13	27.4°	60.0°
C11	C10	C9	C8	20.0°	60.0°
C11	C10	C9	H10	141.6°	180.0°
C11	C10	C9	H11	101.5°	59.9°
C10	C11	C12	H15	93.5°	180.0°
C10	C11	C12	H14	148.2°	60.0°
C11	C10	H12	H13	115.2°	120.0°
C10	C11	O1	H18	180.0°	180.0°
C12	C11	C10	C9	5.1°	60.0°
C11	C12	C13	H15	120.9°	120.0°
C11	C12	C13	H14	120.8°	120.0°
C11	C12	C13	C8	48.1°	60.0°
C11	C12	H15	H14	117.4°	120.0°
C12	C11	C10	H12	116.4°	180.0°
C12	C11	C10	H13	126.6°	60.0°
C11	C12	C13	H17	169.4°	60.0°
C11	C12	C13	H16	73.2°	180.0°
C12	C11	O1	H18	55.1°	60.0°
C10	C9	C8	H10	121.5°	120.0°
C10	C9	C8	H11	121.5°	119.9°
C10	C9	C8	C7	130.5°	180.0°
C10	C9	C8	C13	1.4°	60.0°
C10	C9	C8	O2	117.8°	60.1°
C10	C9	H10	H11	115.1°	120.0°
C9	C10	H12	H13	115.2°	119.9°
C9	C10	C11	H1	127.7°	180.0°
C12	C13	C8	C9	32.5°	60.0°
C12	C13	C8	C7	96.6°	180.0°
C12	C13	C8	H17	121.3°	120.0°
C12	C13	C8	H16	121.3°	120.0°
C12	C13	C8	O2	151.3°	60.0°
C13	C12	H15	H14	117.4°	120.0°
C13	C12	C11	H1	95.1°	180.0°
C12	C13	H17	H16	115.8°	120.1°
C9	C8	C7	C13	129.3°	120.0°
C9	C8	C7	O2	115.0°	120.0°
C9	C8	C7	N2	175.3°	180.0°
C9	C8	C13	O2	118.8°	120.0°
C8	C9	H10	H11	115.1°	120.0°
C8	C9	C10	H12	101.5°	180.0°
C8	C9	C10	H13	141.5°	60.1°
C9	C8	C13	H17	153.8°	60.0°
C9	C8	C13	H16	88.8°	180.0°
C9	C8	C7	H9	63.4°	60.0°
C9	C8	C7	H8	54.0°	60.0°
C9	C8	O2	H19	180.0°	179.9°
C8	C7	N2	H9	121.3°	120.0°
C8	C7	N2	H8	121.3°	120.0°
C7	C8	C13	O2	112.1°	120.0°
C8	C7	N2	C6	53.4°	180.0°
C8	C7	N2	H7	176.1°	0.2°
C7	C8	C9	H10	108.0°	60.0°
C7	C8	C9	H11	9.0°	60.0°
C7	C8	C13	H17	24.7°	60.0°
C7	C8	C13	H16	142.1°	60.0°
C8	C7	H9	H8	115.7°	120.0°
C7	C8	O2	H19	61.3°	60.0°
N2	C7	C8	C13	46.0°	60.0°
N2	C7	C8	O2	69.7°	60.0°
C7	N2	C6	H7	122.7°	179.7°
C7	N2	C6	C5	166.5°	179.8°
C7	N2	C6	N3	14.4°	0.3°
N2	C7	H9	H8	115.7°	120.0°
C13	C8	C9	H10	122.9°	180.0°
C13	C8	C9	H11	120.2°	59.9°
C8	C13	C12	H15	72.7°	180.0°
C8	C13	C12	H14	168.9°	60.0°
C8	C13	H17	H16	115.8°	120.0°
C13	C8	C7	H9	167.3°	60.0°
C13	C8	C7	H8	75.3°	180.0°
C13	C8	O2	H19	57.8°	60.0°
O2	C8	C9	H10	3.8°	60.0°
O2	C8	C9	H11	120.7°	180.0°
O2	C8	C13	H17	87.4°	180.0°
O2	C8	C13	H16	30.0°	60.0°
O2	C8	C7	H9	51.6°	180.0°
O2	C8	C7	H8	169.0°	60.0°
N2	C6	C5	N3	179.1°	180.0°
N2	C6	C5	C2	0.6°	0.0°
N2	C6	C5	C4	179.4°	180.0°
N2	C6	N3	C14	179.3°	179.9°
C6	N2	C7	H9	67.9°	60.0°
C6	N2	C7	H8	174.7°	60.0°
C1	C2	C5	C6	0.4°	0.1°
C1	C2	C5	C3	179.6°	180.0°
C1	C2	C5	C4	179.6°	180.0°
C1	C2	C3	N1	179.5°	180.0°
C1	C2	C3	H5	0.4°	0.2°
C2	C1	H2	H4	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H4	H3	120.0°	120.1°
C6	C5	C2	C4	180.0°	179.9°
C6	C5	C2	C3	180.0°	180.0°
C5	C6	N3	C14	0.2°	0.1°
C6	C5	C4	N1	180.0°	180.0°
C6	C5	C4	N4	0.1°	0.1°
C5	C6	N2	H7	70.8°	0.0°
N3	C6	C5	C2	179.7°	180.0°
N3	C6	C5	C4	0.3°	0.1°
C6	N3	C14	N4	0.3°	0.1°
N3	C6	N2	H7	108.4°	180.0°
C6	N3	C14	H20	179.7°	180.0°
C5	C2	C3	N1	0.0°	0.0°
C2	C5	C4	N1	0.0°	0.0°
C2	C5	C4	N4	179.9°	180.0°
C5	C2	C3	H5	180.0°	179.7°
C5	C2	C1	H2	89.7°	90.0°
C5	C2	C1	H4	150.3°	150.0°
C5	C2	C1	H3	30.3°	29.9°
C3	C2	C5	C4	0.0°	0.0°
C2	C3	N1	H5	180.0°	179.8°
C2	C3	N1	C4	0.1°	0.0°
C3	C2	C1	H2	89.8°	90.0°
C3	C2	C1	H4	30.2°	29.9°
C3	C2	C1	H3	150.2°	150.0°
C2	C3	N1	H6	179.9°	179.7°
C5	C4	N1	C3	0.1°	0.0°
C5	C4	N1	N4	179.8°	180.0°
C5	C4	N4	C14	0.6°	0.1°
C5	C4	N1	H6	179.9°	179.7°
N3	C14	N4	C4	0.7°	0.1°
N3	C14	N4	H20	180.0°	179.9°
C3	N1	C4	H6	180.0°	179.7°
C3	N1	C4	N4	179.9°	180.0°
N1	C4	N4	C14	179.6°	180.0°
C4	N1	C3	H5	180.0°	179.8°
C4	N4	C14	H20	179.3°	180.0°
N4	C4	N1	H6	0.1°	0.3°
H7	N2	C7	H9	54.8°	120.3°
H7	N2	C7	H8	62.5°	119.7°
H5	C3	N1	H6	0.1°	0.0°
H10	C9	C10	H12	20.1°	60.0°
H10	C9	C10	H13	97.0°	59.9°
H11	C9	C10	H12	137.0°	60.1°
H11	C9	C10	H13	20.0°	180.0°
H15	C12	C11	H1	144.1°	60.0°
H15	C12	C13	H17	48.6°	60.0°
H15	C12	C13	H16	165.9°	60.0°
H14	C12	C11	H1	25.7°	60.0°
H14	C12	C13	H17	69.7°	180.0°
H14	C12	C13	H16	47.6°	60.0°
H2	C1	H4	H3	119.9°	119.9°
H12	C10	C11	H1	6.2°	60.0°
H13	C10	C11	H1	110.8°	60.0°
H1	C11	O1	H18	62.9°	60.0°

Release date:	2025-06-11
Definition date:	2024-09-25
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HF8