A1BBX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C5	sing	1.53Å	1.32Å
C4	C3	sing	1.53Å	1.49Å
C5	C6	sing	1.53Å	1.48Å
C3	C2	sing	1.53Å	1.56Å
C6	N1	sing	1.47Å	1.46Å
C1	C2	sing	1.53Å	1.55Å
C1	O1	sing	1.43Å	1.40Å
C2	N1	sing	1.47Å	1.48Å
N1	C7	sing	1.38Å	1.42Å
C7	C10	doub	1.40Å	1.42Å	Aromatic
C7	N2	sing	1.33Å	1.36Å	Aromatic
C11	C10	sing	1.46Å	1.44Å	Aromatic
C11	C12	doub	1.34Å	1.38Å	Aromatic
C10	C9	sing	1.41Å	1.42Å	Aromatic
N2	C8	doub	1.32Å	1.36Å	Aromatic
C12	N4	sing	1.37Å	1.40Å	Aromatic
C9	N4	sing	1.37Å	1.38Å	Aromatic
C9	N3	doub	1.33Å	1.36Å	Aromatic
C8	N3	sing	1.32Å	1.32Å	Aromatic
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C12	H13	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H15	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H16	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
N4	H14	sing	0.97Å	1.00Å
O1	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C4	C3	122.4°	109.2°
C4	C5	C6	122.4°	109.2°
C5	C4	H7	106.1°	109.5°
C5	C4	H15	106.1°	109.6°
C4	C5	H8	106.2°	109.5°
C4	C5	H16	106.1°	109.5°
C4	C3	C2	115.0°	109.2°
C4	C3	H6	108.1°	109.5°
C4	C3	H5	108.1°	109.6°
C3	C4	H7	106.2°	109.5°
C3	C4	H15	106.2°	109.5°
C5	C6	N1	111.6°	109.5°
C5	C6	H10	108.9°	109.4°
C5	C6	H9	108.9°	109.5°
C6	C5	H8	106.1°	109.5°
C6	C5	H16	106.2°	109.5°
C3	C2	C1	109.9°	109.5°
C3	C2	N1	109.4°	109.6°
C2	C3	H6	108.1°	109.5°
C2	C3	H5	108.1°	109.5°
C3	C2	H1	107.0°	109.4°
C6	N1	C2	119.1°	111.1°
C6	N1	C7	120.7°	111.0°
N1	C6	H10	108.9°	109.4°
N1	C6	H9	108.9°	109.5°
C2	C1	O1	102.7°	109.5°
C1	C2	N1	115.2°	109.5°
C2	C1	H3	111.1°	109.5°
C2	C1	H4	111.1°	109.5°
C1	C2	H1	107.1°	109.5°
O1	C1	H3	111.1°	109.4°
O1	C1	H4	111.1°	109.5°
C1	O1	H2	109.5°	114.0°
C2	N1	C7	120.1°	111.0°
N1	C2	H1	107.9°	109.4°
N1	C7	C10	124.0°	120.8°
N1	C7	N2	115.7°	120.9°
C10	C7	N2	120.4°	118.3°
C7	C10	C11	140.8°	135.1°
C7	C10	C9	114.3°	118.7°
C7	N2	C8	118.6°	121.0°
C10	C11	C12	108.2°	106.8°
C11	C10	C9	104.9°	106.2°
C10	C11	H12	125.9°	126.6°
C11	C12	N4	109.2°	109.8°
C11	C12	H13	125.4°	125.1°
C12	C11	H12	125.9°	126.6°
C10	C9	N4	110.2°	107.2°
C10	C9	N3	125.7°	118.5°
N2	C8	N3	127.1°	122.7°
N2	C8	H11	116.5°	118.6°
C12	N4	C9	107.5°	110.0°
N4	C12	H13	125.4°	125.1°
C12	N4	H14	126.3°	125.0°
N4	C9	N3	124.1°	134.3°
C9	N4	H14	126.2°	125.0°
C9	N3	C8	114.0°	120.7°
N3	C8	H11	116.5°	118.6°
H6	C3	H5	109.5°	109.6°
H10	C6	H9	109.5°	109.5°
H3	C1	H4	109.4°	109.4°
H7	C4	H15	109.5°	109.6°
H8	C5	H16	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C4	C3	H7	121.8°	119.9°
C5	C4	C3	H15	121.8°	120.0°
C4	C5	C6	H8	121.8°	119.9°
C4	C5	C6	H16	121.8°	119.9°
C5	C4	C3	C2	21.5°	57.7°
C4	C5	C6	N1	27.3°	59.2°
C5	C4	C3	H6	142.3°	62.2°
C5	C4	C3	H5	99.3°	177.6°
C4	C5	C6	H10	147.6°	179.2°
C4	C5	C6	H9	93.0°	60.8°
C5	C4	H7	H15	114.1°	120.2°
C4	C5	H8	H16	114.2°	120.2°
C3	C4	C5	C6	17.9°	57.7°
C4	C3	C2	H6	120.8°	119.9°
C4	C3	C2	H5	120.8°	120.0°
C4	C3	C2	C1	93.2°	60.9°
C4	C3	C2	N1	34.2°	59.2°
C4	C3	H6	H5	117.5°	120.2°
C4	C3	C2	H1	150.8°	179.2°
C3	C4	H7	H15	114.2°	120.1°
C3	C4	C5	H8	103.9°	177.6°
C3	C4	C5	H16	139.7°	62.2°
C5	C6	N1	H10	120.3°	120.0°
C5	C6	N1	H9	120.3°	120.1°
C5	C6	N1	C2	44.4°	61.8°
C5	C6	N1	C7	138.2°	174.2°
C5	C6	H10	H9	119.0°	120.0°
C6	C5	C4	H7	103.9°	177.6°
C6	C5	C4	H15	139.7°	62.2°
C6	C5	H8	H16	114.2°	120.1°
C3	C2	N1	C6	48.4°	61.8°
C3	C2	C1	N1	124.1°	120.1°
C3	C2	C1	H1	115.9°	119.9°
C3	C2	C1	O1	176.0°	56.7°
C3	C2	N1	H1	116.0°	120.0°
C3	C2	N1	C7	134.3°	174.2°
C2	C3	H6	H5	117.5°	120.1°
C3	C2	C1	H3	65.1°	176.7°
C3	C2	C1	H4	57.1°	63.4°
C2	C3	C4	H7	100.2°	177.6°
C2	C3	C4	H15	143.3°	62.3°
C6	N1	C2	C1	76.0°	58.3°
C6	N1	C2	C7	177.4°	124.0°
C6	N1	C7	C10	25.8°	56.2°
C6	N1	C7	N2	154.8°	123.9°
N1	C6	H10	H9	119.0°	120.0°
C6	N1	C2	H1	164.4°	178.2°
N1	C6	C5	H8	94.5°	179.2°
N1	C6	C5	H16	149.1°	60.7°
C2	C1	O1	H3	118.9°	120.0°
C2	C1	O1	H4	118.9°	120.0°
C1	C2	N1	H1	119.6°	120.0°
C1	C2	N1	C7	101.3°	65.7°
C1	C2	C3	H6	27.6°	179.2°
C1	C2	C3	H5	146.0°	59.1°
C2	C1	H3	H4	123.1°	120.0°
C2	C1	O1	H2	180.0°	179.9°
O1	C1	C2	N1	59.9°	176.9°
O1	C1	H3	H4	123.1°	120.0°
O1	C1	C2	H1	60.1°	63.2°
C2	N1	C7	C10	151.5°	179.7°
C2	N1	C7	N2	27.9°	0.2°
N1	C2	C3	H6	155.0°	60.7°
N1	C2	C3	H5	86.6°	179.2°
C2	N1	C6	H10	164.7°	178.2°
C2	N1	C6	H9	75.9°	58.3°
N1	C2	C1	H3	59.0°	63.2°
N1	C2	C1	H4	178.8°	56.8°
N1	C7	C10	N2	179.3°	179.9°
N1	C7	C10	C11	0.6°	0.1°
N1	C7	C10	C9	179.3°	180.0°
N1	C7	N2	C8	179.7°	179.9°
C7	N1	C6	H10	17.9°	54.2°
C7	N1	C6	H9	101.5°	65.8°
C7	N1	C2	H1	18.2°	54.2°
C7	C10	C11	C9	179.9°	179.9°
C7	C10	C11	C12	179.9°	180.0°
C10	C7	N2	C8	0.4°	0.0°
C7	C10	C9	N4	179.8°	179.9°
C7	C10	C9	N3	0.5°	0.1°
C7	C10	C11	H12	0.1°	0.0°
N2	C7	C10	C11	179.9°	180.0°
N2	C7	C10	C9	0.0°	0.1°
C7	N2	C8	N3	0.3°	0.0°
C7	N2	C8	H11	179.7°	180.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	N4	0.2°	0.1°
C11	C10	C9	N4	0.1°	0.0°
C11	C10	C9	N3	179.6°	180.0°
C10	C11	C12	H13	179.8°	180.0°
C12	C11	C10	C9	0.0°	0.0°
C11	C12	N4	H13	180.0°	180.0°
C11	C12	N4	C9	0.3°	0.0°
C11	C12	N4	H14	179.7°	180.0°
C10	C9	N4	C12	0.2°	0.0°
C10	C9	N4	N3	179.8°	180.0°
C10	C9	N3	C8	0.5°	0.0°
C9	C10	C11	H12	180.0°	180.0°
C10	C9	N4	H14	179.7°	179.9°
N2	C8	N3	C9	0.1°	0.0°
N2	C8	N3	H11	180.0°	180.0°
C12	N4	C9	H14	180.0°	179.9°
C12	N4	C9	N3	179.5°	180.0°
N4	C12	C11	H12	179.8°	179.9°
N4	C9	N3	C8	179.8°	180.0°
C9	N4	C12	H13	179.7°	180.0°
C9	N3	C8	H11	179.9°	180.0°
N3	C9	N4	H14	0.5°	0.1°
H6	C3	C2	H1	88.4°	59.3°
H6	C3	C4	H7	20.6°	57.7°
H6	C3	C4	H15	95.9°	177.8°
H5	C3	C2	H1	30.0°	60.9°
H5	C3	C4	H7	138.9°	62.5°
H5	C3	C4	H15	22.5°	57.7°
H10	C6	C5	H8	25.8°	60.9°
H10	C6	C5	H16	90.6°	59.3°
H9	C6	C5	H8	145.2°	59.1°
H9	C6	C5	H16	28.8°	179.3°
H13	C12	C11	H12	0.2°	0.0°
H13	C12	N4	H14	0.3°	0.1°
H3	C1	C2	H1	179.1°	56.8°
H3	C1	O1	H2	61.1°	60.1°
H4	C1	C2	H1	58.8°	176.7°
H4	C1	O1	H2	61.0°	59.9°
H7	C4	C5	H8	134.3°	62.6°
H7	C4	C5	H16	17.9°	57.6°
H15	C4	C5	H8	17.9°	57.6°
H15	C4	C5	H16	98.5°	177.8°

Release date:	2025-06-11
Definition date:	2024-10-01
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HFU