A1BAN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	sing	1.55Å	1.53Å
C5	C6	sing	1.55Å	1.51Å
C4	C3	sing	1.54Å	1.56Å
C1	C2	sing	1.53Å	1.53Å
C6	N1	sing	1.48Å	1.47Å
C2	C3	sing	1.53Å	1.58Å
C2	O1	sing	1.43Å	1.41Å
C3	N1	sing	1.47Å	1.50Å
N1	C7	sing	1.38Å	1.36Å
C7	N2	doub	1.33Å	1.36Å	Aromatic
C7	C10	sing	1.40Å	1.42Å	Aromatic
C11	C10	sing	1.46Å	1.44Å	Aromatic
C11	C12	doub	1.34Å	1.38Å	Aromatic
N2	C8	sing	1.32Å	1.35Å	Aromatic
C10	C9	doub	1.41Å	1.40Å	Aromatic
C12	N4	sing	1.37Å	1.40Å	Aromatic
C8	N3	doub	1.32Å	1.32Å	Aromatic
C9	N4	sing	1.37Å	1.38Å	Aromatic
C9	N3	sing	1.33Å	1.36Å	Aromatic
C3	H2	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C12	H15	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C8	H13	sing	1.08Å	1.08Å
N4	H16	sing	0.97Å	1.00Å
O1	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	104.6°	101.6°
C5	C4	C3	105.7°	103.0°
C5	C4	H7	110.4°	110.7°
C5	C4	H8	110.4°	110.8°
C4	C5	H9	110.7°	111.1°
C4	C5	H10	110.7°	111.0°
C5	C6	N1	104.8°	104.8°
C5	C6	H12	110.6°	110.4°
C5	C6	H11	110.6°	110.4°
C6	C5	H9	110.6°	111.0°
C6	C5	H10	110.7°	111.0°
C4	C3	C2	109.8°	110.0°
C4	C3	N1	101.8°	107.3°
C4	C3	H2	111.1°	109.8°
C3	C4	H7	110.4°	110.8°
C3	C4	H8	110.4°	110.7°
C1	C2	C3	110.1°	109.5°
C1	C2	O1	108.5°	109.5°
C2	C1	H3	109.5°	109.4°
C2	C1	H4	109.4°	109.4°
C2	C1	H5	109.4°	109.5°
C1	C2	H1	109.0°	109.4°
C6	N1	C3	113.3°	108.5°
C6	N1	C7	122.2°	111.0°
N1	C6	H12	110.6°	110.4°
N1	C6	H11	110.6°	110.4°
C3	C2	O1	109.8°	109.5°
C2	C3	N1	111.1°	109.9°
C2	C3	H2	110.7°	109.9°
C3	C2	H1	108.5°	109.5°
O1	C2	H1	110.8°	109.5°
C2	O1	H6	109.5°	114.0°
C3	N1	C7	122.7°	111.0°
N1	C3	H2	112.0°	109.8°
N1	C7	N2	115.7°	120.9°
N1	C7	C10	124.4°	120.8°
N2	C7	C10	119.9°	118.3°
C7	N2	C8	118.1°	121.1°
C7	C10	C11	140.1°	135.2°
C7	C10	C9	114.7°	118.6°
C10	C11	C12	108.3°	106.9°
C11	C10	C9	105.3°	106.2°
C10	C11	H14	125.8°	126.6°
C11	C12	N4	108.8°	109.8°
C11	C12	H15	125.6°	125.2°
C12	C11	H14	125.8°	126.5°
N2	C8	N3	127.9°	122.7°
N2	C8	H13	116.1°	118.7°
C10	C9	N4	109.8°	107.1°
C10	C9	N3	126.0°	118.6°
C12	N4	C9	107.9°	110.0°
N4	C12	H15	125.6°	125.1°
C12	N4	H16	126.1°	124.9°
C8	N3	C9	113.4°	120.7°
N3	C8	H13	116.1°	118.6°
N4	C9	N3	124.2°	134.3°
C9	N4	H16	126.1°	125.0°
H12	C6	H11	109.5°	110.3°
H3	C1	H4	109.5°	109.5°
H3	C1	H5	109.5°	109.5°
H4	C1	H5	109.5°	109.5°
H7	C4	H8	109.5°	110.6°
H9	C5	H10	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	H9	119.2°	118.1°
C4	C5	C6	H10	119.2°	118.1°
C5	C4	C3	H7	119.4°	118.4°
C5	C4	C3	H8	119.4°	118.5°
C4	C5	C6	N1	26.5°	37.1°
C5	C4	C3	C2	93.4°	97.2°
C5	C4	C3	N1	24.4°	22.3°
C5	C4	C3	H2	143.8°	141.7°
C4	C5	C6	H12	92.7°	81.8°
C4	C5	C6	H11	145.8°	156.0°
C5	C4	H7	H8	121.7°	123.2°
C4	C5	H9	H10	122.3°	123.9°
C6	C5	C4	C3	32.2°	35.7°
C5	C6	N1	H12	119.3°	118.8°
C5	C6	N1	H11	119.2°	118.9°
C5	C6	N1	C3	11.5°	24.1°
C5	C6	N1	C7	176.8°	146.4°
C5	C6	H12	H11	122.2°	122.3°
C6	C5	C4	H7	151.6°	82.7°
C6	C5	C4	H8	87.2°	154.2°
C6	C5	H9	H10	122.2°	123.8°
C4	C3	C2	C1	60.7°	172.9°
C4	C3	N1	C6	8.1°	0.9°
C4	C3	C2	N1	111.8°	117.9°
C4	C3	C2	H2	123.1°	121.1°
C4	C3	C2	O1	179.8°	52.8°
C4	C3	N1	H2	118.7°	119.3°
C4	C3	N1	C7	157.1°	123.2°
C4	C3	C2	H1	58.5°	67.1°
C3	C4	H7	H8	121.7°	123.2°
C3	C4	C5	H9	151.4°	82.4°
C3	C4	C5	H10	87.1°	153.8°
C1	C2	C3	O1	119.5°	120.0°
C1	C2	C3	H1	119.3°	120.0°
C1	C2	O1	H1	119.7°	120.0°
C1	C2	C3	N1	172.5°	55.0°
C1	C2	C3	H2	62.3°	66.0°
C2	C1	H3	H4	120.0°	119.9°
C2	C1	H3	H5	120.0°	120.0°
C2	C1	H4	H5	120.0°	120.0°
C1	C2	O1	H6	180.0°	60.0°
C6	N1	C3	C2	108.7°	120.5°
C6	N1	C3	C7	165.2°	122.3°
C6	N1	C7	N2	177.3°	120.9°
C6	N1	C7	C10	3.5°	59.1°
C6	N1	C3	H2	126.8°	118.4°
N1	C6	H12	H11	122.2°	122.3°
N1	C6	C5	H9	145.8°	81.1°
N1	C6	C5	H10	92.7°	155.1°
C3	C2	O1	H1	119.9°	120.0°
C2	C3	N1	H2	124.4°	121.0°
C2	C3	N1	C7	86.1°	117.2°
C3	C2	C1	H3	180.0°	60.0°
C3	C2	C1	H4	60.0°	180.0°
C3	C2	C1	H5	60.0°	60.0°
C2	C3	C4	H7	26.0°	144.4°
C2	C3	C4	H8	147.2°	21.3°
C3	C2	O1	H6	59.6°	180.0°
O1	C2	C3	N1	68.0°	65.1°
O1	C2	C3	H2	57.2°	173.9°
O1	C2	C1	H3	59.8°	60.0°
O1	C2	C1	H4	179.7°	60.0°
O1	C2	C1	H5	60.3°	180.0°
C3	N1	C7	N2	18.8°	0.0°
C3	N1	C7	C10	160.4°	180.0°
C3	N1	C6	H12	107.7°	94.8°
C3	N1	C6	H11	130.8°	143.0°
N1	C3	C2	H1	53.3°	174.9°
N1	C3	C4	H7	143.8°	96.0°
N1	C3	C4	H8	95.0°	140.9°
N1	C7	N2	C10	179.2°	180.0°
N1	C7	C10	C11	0.3°	0.1°
N1	C7	N2	C8	179.9°	180.0°
N1	C7	C10	C9	179.8°	180.0°
C7	N1	C3	H2	38.4°	3.9°
C7	N1	C6	H12	57.6°	27.5°
C7	N1	C6	H11	63.9°	94.7°
N2	C7	C10	C11	179.4°	180.0°
N2	C7	C10	C9	1.0°	0.0°
C7	N2	C8	N3	0.0°	0.0°
C7	N2	C8	H13	179.9°	180.0°
C7	C10	C11	C9	179.6°	180.0°
C7	C10	C11	C12	179.8°	180.0°
C10	C7	N2	C8	0.9°	0.0°
C7	C10	C9	N4	179.4°	180.0°
C7	C10	C9	N3	0.4°	0.0°
C7	C10	C11	H14	0.2°	0.0°
C10	C11	C12	H14	180.0°	180.0°
C10	C11	C12	N4	0.7°	0.0°
C11	C10	C9	N4	0.3°	0.0°
C11	C10	C9	N3	179.9°	180.0°
C10	C11	C12	H15	179.3°	180.0°
C12	C11	C10	C9	0.3°	0.0°
C11	C12	N4	H15	180.0°	180.0°
C11	C12	N4	C9	0.9°	0.0°
C11	C12	N4	H16	179.1°	180.0°
N2	C8	N3	H13	180.0°	180.0°
N2	C8	N3	C9	0.7°	0.0°
C10	C9	N4	C12	0.7°	0.0°
C10	C9	N3	C8	0.4°	0.0°
C10	C9	N4	N3	179.8°	180.0°
C9	C10	C11	H14	179.7°	180.0°
C10	C9	N4	H16	179.2°	180.0°
C12	N4	C9	H16	180.0°	180.0°
C12	N4	C9	N3	179.5°	180.0°
N4	C12	C11	H14	179.3°	180.0°
C8	N3	C9	N4	179.8°	180.0°
C9	N4	C12	H15	179.1°	180.0°
C9	N3	C8	H13	179.3°	180.0°
N3	C9	N4	H16	0.5°	0.0°
H2	C3	C2	H1	178.4°	54.0°
H2	C3	C4	H7	96.9°	23.3°
H2	C3	C4	H8	24.3°	99.8°
H12	C6	C5	H9	26.5°	160.1°
H12	C6	C5	H10	148.0°	36.3°
H11	C6	C5	H9	95.0°	37.8°
H11	C6	C5	H10	26.5°	85.9°
H15	C12	C11	H14	0.7°	0.0°
H15	C12	N4	H16	0.9°	0.0°
H3	C1	H4	H5	120.0°	120.1°
H3	C1	C2	H1	61.0°	180.0°
H4	C1	C2	H1	58.9°	60.0°
H5	C1	C2	H1	178.9°	60.0°
H1	C2	O1	H6	60.3°	60.0°
H7	C4	C5	H9	89.2°	159.2°
H7	C4	C5	H10	32.4°	35.3°
H8	C4	C5	H9	32.0°	36.1°
H8	C4	C5	H10	153.5°	87.8°

Release date:	2025-06-11
Definition date:	2024-09-25
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HF2