A1BBI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	O2	sing	1.43Å	1.41Å
C12	C1	sing	1.53Å	1.55Å
O1	C1	sing	1.43Å	1.39Å
O2	C11	sing	1.43Å	1.40Å
C1	C2	sing	1.53Å	1.55Å
C1	C9	sing	1.53Å	1.53Å
C2	N1	sing	1.47Å	1.43Å
C11	C10	sing	1.53Å	1.51Å
C9	C10	sing	1.53Å	1.49Å
N1	C3	sing	1.38Å	1.35Å
C3	N2	doub	1.33Å	1.37Å	Aromatic
C3	C6	sing	1.40Å	1.41Å	Aromatic
N2	C4	sing	1.32Å	1.36Å	Aromatic
C7	C6	sing	1.46Å	1.43Å	Aromatic
C7	C8	doub	1.34Å	1.38Å	Aromatic
C6	C5	doub	1.41Å	1.41Å	Aromatic
C8	N4	sing	1.37Å	1.39Å	Aromatic
C4	N3	doub	1.32Å	1.33Å	Aromatic
C5	N3	sing	1.33Å	1.35Å	Aromatic
C5	N4	sing	1.37Å	1.38Å	Aromatic
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N1	H4	sing	0.97Å	1.00Å
N4	H8	sing	0.97Å	1.00Å
O1	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C12	C1	115.4°	109.4°
C12	O2	C11	118.7°	114.1°
O2	C12	H15	107.9°	109.4°
O2	C12	H16	108.0°	109.4°
C12	C1	O1	110.2°	109.6°
C12	C1	C2	108.7°	109.5°
C12	C1	C9	109.0°	109.1°
C1	C12	H15	108.0°	109.5°
C1	C12	H16	107.9°	109.5°
O1	C1	C2	108.2°	109.6°
O1	C1	C9	110.9°	109.5°
C1	O1	H1	109.5°	114.0°
O2	C11	C10	112.6°	109.4°
O2	C11	H14	108.7°	109.5°
O2	C11	H13	108.7°	109.4°
C2	C1	C9	109.8°	109.5°
C1	C2	N1	111.0°	109.5°
C1	C2	H3	109.1°	109.5°
C1	C2	H2	109.1°	109.5°
C1	C9	C10	111.3°	109.1°
C1	C9	H9	109.0°	109.5°
C1	C9	H10	109.0°	109.6°
C2	N1	C3	125.4°	120.0°
N1	C2	H3	109.1°	109.5°
N1	C2	H2	109.1°	109.5°
C2	N1	H4	105.4°	119.9°
C11	C10	C9	112.3°	109.1°
C11	C10	H12	108.8°	109.5°
C11	C10	H11	108.8°	109.6°
C10	C11	H14	108.7°	109.5°
C10	C11	H13	108.7°	109.5°
C10	C9	H9	109.0°	109.6°
C10	C9	H10	109.0°	109.6°
C9	C10	H12	108.8°	109.5°
C9	C10	H11	108.8°	109.5°
N1	C3	N2	119.7°	120.8°
N1	C3	C6	119.6°	120.8°
C3	N1	H4	105.3°	120.0°
N2	C3	C6	120.7°	118.3°
C3	N2	C4	116.3°	121.1°
C3	C6	C7	138.7°	135.1°
C3	C6	C5	115.5°	118.6°
N2	C4	N3	128.8°	122.7°
N2	C4	H5	115.6°	118.7°
C6	C7	C8	107.8°	106.8°
C7	C6	C5	105.8°	106.2°
C6	C7	H6	126.1°	126.6°
C7	C8	N4	109.0°	109.8°
C8	C7	H6	126.1°	126.6°
C7	C8	H7	125.5°	125.1°
C6	C5	N3	125.6°	118.6°
C6	C5	N4	109.5°	107.2°
C8	N4	C5	107.8°	110.0°
N4	C8	H7	125.5°	125.2°
C8	N4	H8	126.1°	124.9°
C4	N3	C5	113.0°	120.7°
N3	C4	H5	115.6°	118.7°
N3	C5	N4	124.9°	134.3°
C5	N4	H8	126.1°	125.1°
H9	C9	H10	109.5°	109.5°
H15	C12	H16	109.5°	109.5°
H12	C10	H11	109.4°	109.5°
H14	C11	H13	109.5°	109.4°
H3	C2	H2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C12	C1	H15	120.8°	120.0°
O2	C12	C1	H16	120.9°	120.0°
O2	C12	C1	O1	167.1°	62.3°
O2	C12	C1	C2	74.5°	177.5°
O2	C12	C1	C9	45.1°	57.6°
C12	O2	C11	C10	46.4°	61.2°
O2	C12	H15	H16	117.3°	119.9°
C12	O2	C11	H14	74.0°	58.9°
C12	O2	C11	H13	166.9°	178.8°
C12	C1	O1	C2	118.7°	120.2°
C12	C1	O1	C9	120.8°	119.7°
C1	C12	O2	C11	44.7°	61.1°
C12	C1	C2	C9	119.1°	119.7°
C12	C1	C2	N1	174.7°	60.0°
C12	C1	C9	C10	50.9°	57.0°
C12	C1	C9	H9	171.1°	63.0°
C12	C1	C9	H10	69.4°	176.9°
C1	C12	H15	H16	117.3°	120.1°
C12	C1	C2	H3	54.4°	180.0°
C12	C1	C2	H2	65.1°	60.0°
C12	C1	O1	H1	180.0°	60.0°
O1	C1	C2	C9	121.1°	120.1°
O1	C1	C2	N1	65.6°	60.2°
O1	C1	C9	C10	172.4°	62.9°
O1	C1	C9	H9	67.3°	177.1°
O1	C1	C9	H10	52.1°	57.0°
O1	C1	C12	H15	72.1°	57.7°
O1	C1	C12	H16	46.2°	177.8°
O1	C1	C2	H3	174.1°	59.8°
O1	C1	C2	H2	54.6°	179.8°
O2	C11	C10	H14	120.5°	120.0°
O2	C11	C10	H13	120.5°	120.0°
O2	C11	C10	C9	51.4°	57.6°
C11	O2	C12	H15	165.6°	178.8°
C11	O2	C12	H16	76.1°	58.9°
O2	C11	C10	H12	171.8°	177.5°
O2	C11	C10	H11	69.1°	62.3°
O2	C11	H14	H13	118.6°	119.9°
C1	C2	N1	H3	120.3°	120.1°
C1	C2	N1	H2	120.2°	120.0°
C2	C1	C9	C10	68.1°	176.9°
C1	C2	N1	C3	110.4°	180.0°
C2	C1	C9	H9	52.1°	56.9°
C2	C1	C9	H10	171.6°	63.2°
C2	C1	C12	H15	46.4°	62.5°
C2	C1	C12	H16	164.7°	57.6°
C1	C2	H3	H2	119.3°	120.0°
C1	C2	N1	H4	127.4°	0.0°
C2	C1	O1	H1	61.3°	60.2°
C9	C1	C2	N1	55.5°	179.7°
C1	C9	C10	C11	55.5°	57.0°
C1	C9	C10	H9	120.3°	119.9°
C1	C9	C10	H10	120.3°	119.9°
C1	C9	H9	H10	119.2°	120.2°
C9	C1	C12	H15	166.0°	177.6°
C9	C1	C12	H16	75.7°	62.4°
C1	C9	C10	H12	176.0°	176.9°
C1	C9	C10	H11	64.9°	63.0°
C9	C1	C2	H3	64.7°	60.3°
C9	C1	C2	H2	175.7°	59.7°
C9	C1	O1	H1	59.1°	179.6°
C2	N1	C3	H4	122.2°	180.0°
C2	N1	C3	N2	6.9°	0.1°
C2	N1	C3	C6	174.0°	180.0°
N1	C2	H3	H2	119.3°	120.0°
C11	C10	C9	H12	120.4°	119.9°
C11	C10	C9	H11	120.4°	120.0°
C11	C10	C9	H9	175.8°	62.9°
C11	C10	C9	H10	64.8°	176.9°
C11	C10	H12	H11	118.7°	120.3°
C10	C11	H14	H13	118.6°	120.1°
C10	C9	H9	H10	119.2°	120.2°
C9	C10	H12	H11	118.7°	120.1°
C9	C10	C11	H14	69.1°	62.4°
C9	C10	C11	H13	171.9°	177.6°
N1	C3	N2	C6	179.1°	179.9°
N1	C3	N2	C4	179.6°	180.0°
N1	C3	C6	C7	0.1°	0.1°
N1	C3	C6	C5	179.5°	180.0°
C3	N1	C2	H3	9.8°	60.0°
C3	N1	C2	H2	129.3°	60.0°
N2	C3	C6	C7	179.2°	180.0°
N2	C3	C6	C5	0.4°	0.1°
C3	N2	C4	N3	0.2°	0.0°
C3	N2	C4	H5	179.8°	179.9°
N2	C3	N1	H4	115.3°	180.0°
C6	C3	N2	C4	0.5°	0.1°
C3	C6	C7	C5	179.6°	180.0°
C3	C6	C7	C8	179.8°	180.0°
C3	C6	C5	N3	0.0°	0.0°
C3	C6	C5	N4	180.0°	180.0°
C3	C6	C7	H6	0.3°	0.1°
C6	C3	N1	H4	63.9°	0.0°
N2	C4	N3	H5	180.0°	180.0°
N2	C4	N3	C5	0.2°	0.0°
C6	C7	C8	H6	180.0°	180.0°
C6	C7	C8	N4	0.7°	0.1°
C7	C6	C5	N3	179.8°	180.0°
C7	C6	C5	N4	0.3°	0.0°
C6	C7	C8	H7	179.3°	179.9°
C8	C7	C6	C5	0.6°	0.0°
C7	C8	N4	H7	180.0°	179.9°
C7	C8	N4	C5	0.5°	0.1°
C7	C8	N4	H8	179.5°	180.0°
C6	C5	N4	C8	0.1°	0.0°
C6	C5	N3	C4	0.3°	0.0°
C6	C5	N3	N4	179.9°	180.0°
C5	C6	C7	H6	179.4°	180.0°
C6	C5	N4	H8	179.9°	179.9°
C8	N4	C5	N3	179.8°	180.0°
C8	N4	C5	H8	180.0°	179.9°
N4	C8	C7	H6	179.3°	180.0°
C4	N3	C5	N4	179.8°	180.0°
C5	N3	C4	H5	179.8°	180.0°
N3	C5	N4	H8	0.2°	0.1°
C5	N4	C8	H7	179.5°	179.9°
H9	C9	C10	H12	63.8°	57.0°
H9	C9	C10	H11	55.4°	177.1°
H10	C9	C10	H12	55.7°	63.2°
H10	C9	C10	H11	174.8°	56.9°
H12	C10	C11	H14	51.4°	57.5°
H12	C10	C11	H13	67.7°	62.5°
H11	C10	C11	H14	170.5°	177.7°
H11	C10	C11	H13	51.4°	57.7°
H3	C2	N1	H4	112.3°	120.0°
H2	C2	N1	H4	7.2°	120.0°
H6	C7	C8	H7	0.7°	0.1°
H7	C8	N4	H8	0.5°	0.1°

Release date:	2025-06-11
Definition date:	2024-09-30
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HFH