A1BE8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	O1	sing	1.43Å	1.43Å
C2	C3	sing	1.54Å	1.54Å
C3	C4	sing	1.54Å	1.54Å
C4	C5	sing	1.54Å	1.54Å
C4	N1	sing	1.47Å	1.45Å
N1	C6	sing	1.39Å	1.36Å
C6	N2	doub	1.32Å	1.35Å	Aromatic
N2	C7	sing	1.32Å	1.34Å	Aromatic
C7	C8	doub	1.38Å	1.37Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.37Å	Aromatic
C10	F1	sing	1.35Å	1.35Å
C2	C5	sing	1.54Å	1.54Å
C6	C10	sing	1.39Å	1.42Å	Aromatic
N1	H10	sing	0.97Å	1.00Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C7	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C9	H13	sing	1.08Å	1.08Å
O1	H4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O1	107.4°	112.8°
C1	C2	C3	119.0°	113.6°
C1	C2	C5	114.4°	113.6°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H1	109.4°	109.5°
O1	C2	C3	111.7°	113.6°
O1	C2	C5	114.5°	113.7°
C2	O1	H4	109.5°	114.0°
C2	C3	C4	89.5°	87.1°
C3	C2	C5	89.2°	87.1°
C2	C3	H5	114.2°	113.6°
C2	C3	H6	114.2°	113.6°
C3	C4	C5	89.4°	87.0°
C3	C4	N1	119.8°	113.6°
C3	C4	H7	109.6°	113.7°
C4	C3	H5	114.2°	113.6°
C4	C3	H6	114.2°	113.6°
C5	C4	N1	115.6°	113.6°
C4	C5	C2	89.5°	87.1°
C5	C4	H7	109.7°	113.6°
C4	C5	H8	114.2°	113.6°
C4	C5	H9	114.2°	113.6°
C4	N1	C6	122.3°	120.0°
C4	N1	H10	106.2°	120.0°
N1	C4	H7	110.9°	112.9°
N1	C6	N2	117.8°	119.8°
N1	C6	C10	122.0°	119.7°
C6	N1	H10	106.2°	120.0°
C6	N2	C7	118.3°	121.7°
N2	C6	C10	120.2°	120.5°
N2	C7	C8	123.7°	120.9°
N2	C7	H11	118.2°	119.6°
C7	C8	C9	118.7°	119.3°
C8	C7	H11	118.1°	119.5°
C7	C8	H12	120.7°	120.3°
C8	C9	C10	119.2°	118.5°
C9	C8	H12	120.6°	120.4°
C8	C9	H13	120.4°	120.8°
C9	C10	F1	119.8°	120.4°
C9	C10	C6	119.8°	119.1°
C10	C9	H13	120.4°	120.8°
F1	C10	C6	120.4°	120.5°
C2	C5	H8	114.2°	113.6°
C2	C5	H9	114.2°	113.8°
H8	C5	H9	109.5°	112.8°
H3	C1	H2	109.5°	109.4°
H3	C1	H1	109.5°	109.5°
H2	C1	H1	109.5°	109.5°
H5	C3	H6	109.5°	112.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O1	C3	132.3°	131.2°
C1	C2	O1	C5	128.3°	131.2°
C1	C2	C3	C5	117.7°	114.6°
C1	C2	C3	C4	106.1°	89.1°
C1	C2	C5	C4	110.2°	89.2°
C1	C2	C5	H8	6.3°	25.4°
C1	C2	C5	H9	133.4°	156.3°
C2	C1	H3	H2	120.0°	119.9°
C2	C1	H3	H1	120.0°	120.1°
C2	C1	H2	H1	120.0°	120.0°
C1	C2	C3	H5	10.3°	156.3°
C1	C2	C3	H6	137.4°	25.5°
C1	C2	O1	H4	180.0°	50.3°
O1	C2	C3	C5	116.1°	114.6°
O1	C2	C3	C4	127.7°	140.1°
O1	C2	C5	C4	125.2°	140.0°
O1	C2	C5	H8	118.4°	105.5°
O1	C2	C5	H9	8.7°	25.5°
O1	C2	C1	H3	180.0°	69.7°
O1	C2	C1	H2	60.0°	170.3°
O1	C2	C1	H1	60.0°	50.3°
O1	C2	C3	H5	115.8°	25.5°
O1	C2	C3	H6	11.2°	105.4°
C2	C3	C4	H5	116.5°	114.6°
C2	C3	C4	H6	116.5°	114.6°
C3	C2	C5	C4	11.6°	25.4°
C2	C3	C4	N1	131.1°	139.9°
C2	C3	C4	H7	99.1°	89.1°
C3	C2	C5	H8	128.1°	140.0°
C3	C2	C5	H9	104.9°	89.1°
C3	C2	C1	H3	51.8°	61.5°
C3	C2	C1	H2	171.9°	58.4°
C3	C2	C1	H1	68.2°	178.5°
C2	C3	H5	H6	129.5°	131.3°
C3	C2	O1	H4	47.7°	178.5°
C3	C4	C5	N1	123.1°	114.5°
C3	C4	C5	H7	110.6°	114.6°
C3	C4	N1	H7	129.3°	131.4°
C3	C4	N1	C6	115.7°	107.6°
C3	C4	N1	H10	6.1°	72.2°
C3	C4	C5	H8	128.1°	140.0°
C3	C4	C5	H9	104.8°	89.3°
C4	C3	H5	H6	129.5°	131.2°
C5	C4	N1	H7	125.6°	131.2°
C5	C4	N1	C6	139.2°	155.0°
C4	C5	C2	H8	116.4°	114.5°
C4	C5	C2	H9	116.5°	114.6°
C5	C4	N1	H10	99.0°	25.3°
C4	C5	H8	H9	129.5°	131.1°
C5	C4	C3	H5	128.1°	89.2°
C5	C4	C3	H6	104.8°	140.0°
C4	N1	C6	H10	121.8°	179.7°
C4	N1	C6	N2	5.3°	0.3°
N1	C4	C5	C2	134.7°	140.0°
C4	N1	C6	C10	173.7°	180.0°
N1	C4	C5	H8	108.8°	105.4°
N1	C4	C5	H9	18.3°	25.3°
N1	C4	C3	H5	112.5°	25.3°
N1	C4	C3	H6	14.6°	105.5°
N1	C6	N2	C10	179.0°	179.7°
N1	C6	N2	C7	179.7°	180.0°
N1	C6	C10	C9	179.0°	180.0°
N1	C6	C10	F1	0.7°	0.0°
C6	N1	C4	H7	13.6°	23.8°
C6	N2	C7	C8	2.2°	0.0°
N2	C6	C10	C9	0.0°	0.2°
N2	C6	C10	F1	179.7°	179.7°
N2	C6	N1	H10	127.1°	180.0°
C6	N2	C7	H11	177.8°	179.7°
N2	C7	C8	H11	180.0°	179.7°
N2	C7	C8	C9	1.8°	0.3°
C7	N2	C6	C10	1.3°	0.3°
N2	C7	C8	H12	178.2°	179.7°
C7	C8	C9	H12	180.0°	180.0°
C7	C8	C9	C10	0.4°	0.3°
C7	C8	C9	H13	179.5°	179.7°
C8	C9	C10	H13	180.0°	180.0°
C8	C9	C10	F1	179.9°	180.0°
C8	C9	C10	C6	0.4°	0.0°
C9	C8	C7	H11	178.2°	180.0°
C9	C10	F1	C6	179.7°	180.0°
C10	C9	C8	H12	179.6°	179.7°
F1	C10	C9	H13	0.1°	0.0°
C2	C5	C4	H7	99.0°	89.2°
C2	C5	H8	H9	129.4°	131.4°
C5	C2	C1	H3	51.7°	159.0°
C5	C2	C1	H2	68.3°	39.1°
C5	C2	C1	H1	171.7°	80.9°
C5	C2	C3	H5	128.0°	89.1°
C5	C2	C3	H6	104.9°	140.0°
C5	C2	O1	H4	51.7°	80.9°
C10	C6	N1	H10	52.0°	0.3°
C6	C10	C9	H13	179.6°	180.0°
H10	N1	C4	H7	135.3°	156.4°
H7	C4	C5	H8	17.4°	25.4°
H7	C4	C5	H9	144.5°	156.1°
H7	C4	C3	H5	17.4°	156.3°
H7	C4	C3	H6	144.4°	25.5°
H11	C7	C8	H12	1.8°	0.1°
H12	C8	C9	H13	0.5°	0.3°
H3	C1	H2	H1	120.0°	120.0°

Release date:	2024-11-27
Definition date:	2024-11-04
Last modified:	2024-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	7HLG