A1A9E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.40Å
C3	C2	sing	1.55Å	1.53Å
C3	C4	sing	1.54Å	1.54Å
C2	O1	sing	1.43Å	1.40Å
C2	C12	sing	1.55Å	1.53Å
C12	N1	sing	1.48Å	1.48Å
C4	C5	sing	1.53Å	1.60Å
C4	N1	sing	1.47Å	1.49Å
C5	O2	sing	1.43Å	1.42Å
N1	C6	sing	1.38Å	1.37Å
C6	N2	doub	1.33Å	1.36Å	Aromatic
C6	C9	sing	1.40Å	1.42Å	Aromatic
C10	C9	sing	1.46Å	1.45Å	Aromatic
C10	C11	doub	1.34Å	1.38Å	Aromatic
N2	C7	sing	1.32Å	1.37Å	Aromatic
C9	C8	doub	1.41Å	1.42Å	Aromatic
C11	N4	sing	1.37Å	1.40Å	Aromatic
C7	N3	doub	1.32Å	1.33Å	Aromatic
C8	N4	sing	1.37Å	1.38Å	Aromatic
C8	N3	sing	1.33Å	1.36Å	Aromatic
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C4	H2	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
N4	H14	sing	0.97Å	1.00Å
O2	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	116.2°	114.0°
O1	C1	H4	109.5°	109.5°
O1	C1	H5	109.5°	109.5°
O1	C1	H3	109.4°	109.5°
C2	C3	C4	105.7°	103.0°
C3	C2	O1	108.1°	111.0°
C3	C2	C12	104.7°	101.6°
C2	C3	H7	110.4°	110.7°
C2	C3	H6	110.4°	110.7°
C3	C2	H1	111.0°	111.0°
C3	C4	C5	112.6°	109.9°
C3	C4	N1	104.0°	107.3°
C4	C3	H7	110.4°	110.7°
C4	C3	H6	110.4°	110.7°
C3	C4	H2	107.0°	109.9°
O1	C2	C12	108.6°	111.0°
O1	C2	H1	113.1°	110.9°
C2	C12	N1	105.6°	104.8°
C2	C12	H16	110.5°	110.3°
C2	C12	H15	110.4°	110.5°
C12	C2	H1	111.0°	111.0°
C12	N1	C4	111.4°	108.5°
C12	N1	C6	123.5°	111.0°
N1	C12	H16	110.4°	110.3°
N1	C12	H15	110.5°	110.4°
C5	C4	N1	118.4°	109.9°
C4	C5	O2	108.0°	109.5°
C5	C4	H2	106.5°	109.9°
C4	C5	H8	109.8°	109.5°
C4	C5	H9	109.8°	109.5°
C4	N1	C6	124.4°	111.0°
N1	C4	H2	107.7°	110.0°
O2	C5	H8	109.9°	109.5°
O2	C5	H9	109.9°	109.4°
C5	O2	H10	109.5°	114.0°
N1	C6	N2	116.8°	120.9°
N1	C6	C9	123.5°	120.8°
N2	C6	C9	119.8°	118.3°
C6	N2	C7	118.0°	121.1°
C6	C9	C10	140.9°	135.2°
C6	C9	C8	115.1°	118.6°
C9	C10	C11	109.2°	106.9°
C10	C9	C8	104.0°	106.2°
C9	C10	H12	125.4°	126.5°
C10	C11	N4	108.7°	109.8°
C11	C10	H12	125.4°	126.6°
C10	C11	H13	125.7°	125.1°
N2	C7	N3	128.4°	122.7°
N2	C7	H11	115.8°	118.7°
C9	C8	N4	110.7°	107.2°
C9	C8	N3	126.3°	118.5°
C11	N4	C8	107.4°	110.1°
N4	C11	H13	125.7°	125.1°
C11	N4	H14	126.3°	125.0°
C7	N3	C8	112.5°	120.7°
N3	C7	H11	115.8°	118.6°
N4	C8	N3	122.9°	134.3°
C8	N4	H14	126.3°	125.0°
H7	C3	H6	109.5°	110.9°
H16	C12	H15	109.5°	110.4°
H4	C1	H5	109.5°	109.4°
H4	C1	H3	109.5°	109.5°
H5	C1	H3	109.5°	109.5°
H8	C5	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	72.3°	150.0°
C1	O1	C2	C12	174.7°	97.8°
O1	C1	H4	H5	120.0°	120.0°
O1	C1	H4	H3	120.0°	120.0°
O1	C1	H5	H3	120.0°	120.0°
C1	O1	C2	H1	51.0°	26.2°
C2	C3	C4	H7	119.4°	118.3°
C2	C3	C4	H6	119.4°	118.4°
C3	C2	O1	C12	113.0°	112.2°
C3	C2	O1	H1	123.3°	123.8°
C3	C2	C12	H1	119.9°	118.1°
C3	C2	C12	N1	23.8°	37.1°
C2	C3	C4	C5	105.0°	141.7°
C2	C3	C4	N1	24.5°	22.3°
C2	C3	H7	H6	121.8°	123.3°
C3	C2	C12	H16	95.6°	155.9°
C3	C2	C12	H15	143.1°	81.8°
C2	C3	C4	H2	138.3°	97.3°
C4	C3	C2	O1	85.6°	153.7°
C4	C3	C2	C12	30.0°	35.7°
C3	C4	N1	C12	9.8°	1.0°
C3	C4	C5	N1	121.6°	117.8°
C3	C4	C5	H2	117.0°	121.0°
C3	C4	N1	H2	113.4°	119.5°
C3	C4	C5	O2	70.3°	53.9°
C3	C4	N1	C6	178.9°	123.2°
C4	C3	H7	H6	121.7°	123.2°
C4	C3	C2	H1	149.8°	82.5°
C3	C4	C5	H8	49.5°	66.2°
C3	C4	C5	H9	169.9°	173.9°
O1	C2	C12	H1	124.9°	123.9°
O1	C2	C12	N1	91.5°	155.1°
O1	C2	C3	H7	33.8°	35.4°
O1	C2	C3	H6	155.0°	87.9°
O1	C2	C12	H16	149.1°	86.1°
O1	C2	C12	H15	27.9°	36.2°
C2	O1	C1	H4	180.0°	60.0°
C2	O1	C1	H5	60.0°	60.0°
C2	O1	C1	H3	60.0°	180.0°
C2	C12	N1	H16	119.4°	118.8°
C2	C12	N1	H15	119.4°	119.0°
C2	C12	N1	C4	8.7°	24.1°
C2	C12	N1	C6	162.7°	146.4°
C12	C2	C3	H7	149.4°	82.7°
C12	C2	C3	H6	89.4°	154.0°
C2	C12	H16	H15	121.8°	122.3°
C12	N1	C4	C5	116.1°	118.4°
C12	N1	C4	C6	171.3°	122.3°
C12	N1	C6	N2	175.3°	23.8°
C12	N1	C6	C9	4.3°	156.2°
N1	C12	H16	H15	121.8°	122.3°
N1	C12	C2	H1	143.6°	81.0°
C12	N1	C4	H2	123.2°	120.5°
C5	C4	N1	H2	120.7°	121.1°
C4	C5	O2	H8	119.8°	120.0°
C4	C5	O2	H9	119.8°	120.0°
C5	C4	N1	C6	55.2°	3.9°
C5	C4	C3	H7	14.4°	23.4°
C5	C4	C3	H6	135.6°	100.0°
C4	C5	H8	H9	120.7°	120.0°
C4	C5	O2	H10	180.0°	180.0°
N1	C4	C5	O2	51.3°	63.9°
C4	N1	C6	N2	5.0°	97.0°
C4	N1	C6	C9	174.6°	83.0°
N1	C4	C3	H7	143.9°	96.0°
N1	C4	C3	H6	94.9°	140.7°
C4	N1	C12	H16	110.7°	142.9°
C4	N1	C12	H15	128.1°	94.9°
N1	C4	C5	H8	171.1°	176.0°
N1	C4	C5	H9	68.5°	56.1°
O2	C5	C4	H2	172.6°	174.9°
O2	C5	H8	H9	120.7°	120.0°
N1	C6	N2	C9	179.6°	180.0°
N1	C6	C9	C10	1.1°	0.0°
N1	C6	N2	C7	178.5°	180.0°
N1	C6	C9	C8	178.8°	179.9°
C6	N1	C12	H16	77.9°	94.8°
C6	N1	C12	H15	43.3°	27.4°
C6	N1	C4	H2	65.5°	117.3°
N2	C6	C9	C10	179.4°	180.0°
N2	C6	C9	C8	0.7°	0.1°
C6	N2	C7	N3	1.2°	0.1°
C6	N2	C7	H11	178.8°	180.0°
C6	C9	C10	C8	179.9°	179.9°
C6	C9	C10	C11	179.8°	180.0°
C9	C6	N2	C7	1.1°	0.0°
C6	C9	C8	N4	179.5°	180.0°
C6	C9	C8	N3	0.5°	0.1°
C6	C9	C10	H12	0.2°	0.0°
C9	C10	C11	H12	180.0°	180.0°
C9	C10	C11	N4	0.3°	0.0°
C10	C9	C8	N4	0.4°	0.1°
C10	C9	C8	N3	179.6°	179.9°
C9	C10	C11	H13	179.7°	179.9°
C11	C10	C9	C8	0.1°	0.0°
C10	C11	N4	H13	180.0°	179.9°
C10	C11	N4	C8	0.6°	0.1°
C10	C11	N4	H14	179.4°	180.0°
N2	C7	N3	H11	180.0°	180.0°
N2	C7	N3	C8	0.9°	0.1°
C9	C8	N4	C11	0.6°	0.1°
C9	C8	N3	C7	0.5°	0.1°
C9	C8	N4	N3	180.0°	179.8°
C8	C9	C10	H12	179.9°	179.9°
C9	C8	N4	H14	179.3°	180.0°
C11	N4	C8	H14	180.0°	179.9°
C11	N4	C8	N3	179.4°	179.9°
N4	C11	C10	H12	179.7°	180.0°
C7	N3	C8	N4	179.5°	179.9°
C8	N4	C11	H13	179.5°	180.0°
C8	N3	C7	H11	179.1°	179.9°
N3	C8	N4	H14	0.6°	0.2°
H7	C3	C2	H1	90.7°	159.2°
H7	C3	C4	H2	102.3°	144.4°
H6	C3	C2	H1	30.5°	35.9°
H6	C3	C4	H2	18.9°	21.1°
H16	C12	C2	H1	24.3°	37.8°
H15	C12	C2	H1	97.0°	160.1°
H4	C1	H5	H3	120.0°	120.0°
H12	C10	C11	H13	0.2°	0.1°
H13	C11	N4	H14	0.6°	0.1°
H2	C4	C5	H8	67.6°	54.8°
H2	C4	C5	H9	52.9°	65.1°
H8	C5	O2	H10	60.2°	60.0°
H9	C5	O2	H10	60.3°	60.0°

Release date:	2025-06-11
Definition date:	2024-09-23
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HE2