A1AI8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.53Å	1.52Å
N	C1	sing	1.47Å	1.47Å
C2	N	sing	1.38Å	1.36Å
C2	N1	doub	1.33Å	1.35Å	Aromatic
N1	C3	sing	1.32Å	1.34Å	Aromatic
C3	N2	doub	1.32Å	1.34Å	Aromatic
N2	C4	sing	1.33Å	1.34Å	Aromatic
C4	N3	sing	1.37Å	1.37Å	Aromatic
N3	C5	sing	1.37Å	1.38Å	Aromatic
C5	C6	doub	1.34Å	1.36Å	Aromatic
C6	C7	sing	1.46Å	1.43Å	Aromatic
C7	C2	sing	1.40Å	1.42Å	Aromatic
C4	C7	doub	1.41Å	1.40Å	Aromatic
C8	C1	sing	1.53Å	1.55Å
C8	C9	sing	1.55Å	1.53Å
C9	C10	sing	1.54Å	1.50Å
C10	O	sing	1.44Å	1.44Å
O	C11	sing	1.44Å	1.42Å
C11	C8	sing	1.55Å	1.52Å
N3	H1	sing	0.97Å	1.00Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
N	H6	sing	0.97Å	1.00Å
C3	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	111.7°	109.4°
C	C1	C8	112.8°	109.5°
C1	C	H5	109.5°	109.5°
C1	C	H4	109.5°	109.4°
C1	C	H3	109.5°	109.5°
C	C1	H	106.4°	109.5°
C1	N	C2	124.7°	120.0°
N	C1	C8	112.5°	109.4°
N	C1	H	106.9°	109.5°
C1	N	H6	105.5°	120.0°
N	C2	N1	117.8°	120.9°
N	C2	C7	121.3°	120.8°
C2	N	H6	105.6°	120.0°
C2	N1	C3	116.3°	121.1°
N1	C2	C7	120.8°	118.3°
N1	C3	N2	129.1°	122.7°
N1	C3	H7	115.4°	118.6°
C3	N2	C4	113.0°	120.7°
N2	C3	H7	115.5°	118.7°
N2	C4	N3	126.5°	134.3°
N2	C4	C7	125.2°	118.6°
C4	N3	C5	108.0°	110.0°
N3	C4	C7	108.2°	107.1°
C4	N3	H1	126.0°	124.9°
N3	C5	C6	110.3°	109.8°
C5	N3	H1	126.0°	125.1°
N3	C5	H8	124.9°	125.1°
C5	C6	C7	106.6°	106.8°
C6	C5	H8	124.8°	125.1°
C5	C6	H9	126.7°	126.6°
C6	C7	C2	137.8°	135.2°
C6	C7	C4	106.8°	106.2°
C7	C6	H9	126.7°	126.6°
C2	C7	C4	115.4°	118.6°
C1	C8	C9	116.4°	110.9°
C1	C8	C11	116.4°	110.9°
C1	C8	H2	107.0°	110.8°
C8	C1	H	106.1°	109.5°
C8	C9	C10	104.7°	104.2°
C9	C8	C11	102.0°	102.1°
C9	C8	H2	107.2°	110.9°
C8	C9	H10	110.6°	110.5°
C8	C9	H11	110.6°	110.5°
C9	C10	O	108.4°	107.3°
C9	C10	H12	109.7°	109.9°
C9	C10	H13	109.8°	110.0°
C10	C9	H10	110.6°	110.5°
C10	C9	H11	110.7°	110.5°
C10	O	C11	107.6°	107.0°
O	C10	H12	109.8°	109.8°
O	C10	H13	109.7°	109.9°
O	C11	C8	105.8°	103.5°
O	C11	H14	110.4°	110.6°
O	C11	H15	110.4°	110.8°
C11	C8	H2	107.3°	110.9°
C8	C11	H14	110.4°	110.6°
C8	C11	H15	110.4°	110.6°
H12	C10	H13	109.5°	109.9°
H5	C	H4	109.4°	109.5°
H5	C	H3	109.4°	109.5°
H4	C	H3	109.5°	109.4°
H14	C11	H15	109.5°	110.6°
H10	C9	H11	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	C8	128.0°	120.0°
C	C1	N	H	115.9°	120.0°
C	C1	N	C2	122.2°	85.0°
C	C1	C8	H	116.1°	120.0°
C	C1	C8	C9	114.6°	179.3°
C	C1	C8	C11	125.1°	68.0°
C	C1	C8	H2	5.2°	55.6°
C1	C	H5	H4	120.0°	120.0°
C1	C	H5	H3	120.0°	120.0°
C1	C	H4	H3	120.0°	120.0°
C	C1	N	H6	0.1°	95.0°
C1	N	C2	H6	122.0°	180.0°
C1	N	C2	N1	3.3°	0.0°
C1	N	C2	C7	178.6°	180.0°
N	C1	C8	H	116.5°	120.0°
N	C1	C8	C9	12.9°	59.3°
N	C1	C8	C11	107.4°	172.1°
N	C1	C8	H2	132.7°	64.3°
N	C1	C	H5	180.0°	54.7°
N	C1	C	H4	60.0°	174.8°
N	C1	C	H3	60.0°	65.3°
N	C2	N1	C7	178.2°	180.0°
N	C2	N1	C3	174.0°	180.0°
N	C2	C7	C6	2.8°	0.1°
N	C2	C7	C4	176.4°	180.0°
C2	N	C1	C8	109.8°	155.0°
C2	N	C1	H	6.2°	35.0°
C2	N1	C3	N2	4.4°	0.0°
N1	C2	C7	C6	179.1°	179.9°
N1	C2	C7	C4	1.7°	0.0°
N1	C2	N	H6	118.8°	179.9°
C2	N1	C3	H7	175.6°	180.0°
N1	C3	N2	H7	180.0°	180.0°
N1	C3	N2	C4	1.6°	0.0°
C3	N1	C2	C7	4.2°	0.0°
C3	N2	C4	N3	179.9°	179.9°
C3	N2	C4	C7	1.3°	0.0°
N2	C4	N3	C7	179.0°	179.9°
N2	C4	N3	C5	178.8°	179.9°
N2	C4	C7	C6	178.3°	179.9°
N2	C4	C7	C2	1.2°	0.0°
N2	C4	N3	H1	1.2°	0.1°
C4	N2	C3	H7	178.4°	180.0°
C4	N3	C5	H1	180.0°	180.0°
C4	N3	C5	C6	0.5°	0.0°
N3	C4	C7	C6	0.8°	0.0°
N3	C4	C7	C2	179.8°	179.9°
C4	N3	C5	H8	179.6°	180.0°
N3	C5	C6	H8	180.0°	179.9°
N3	C5	C6	C7	0.9°	0.0°
C5	N3	C4	C7	0.2°	0.0°
N3	C5	C6	H9	179.1°	179.9°
C5	C6	C7	H9	180.0°	179.9°
C5	C6	C7	C2	179.7°	179.9°
C5	C6	C7	C4	1.0°	0.0°
C6	C5	N3	H1	179.6°	180.0°
C6	C7	C2	C4	179.2°	179.9°
C7	C6	C5	H8	179.1°	180.0°
C2	C7	C6	H9	0.3°	0.2°
C7	C2	N	H6	59.4°	0.0°
C7	C4	N3	H1	179.8°	180.0°
C4	C7	C6	H9	179.0°	179.9°
C1	C8	C9	C11	127.8°	118.2°
C1	C8	C9	H2	119.7°	123.6°
C1	C8	C9	C10	105.7°	139.1°
C1	C8	C11	O	94.2°	155.2°
C1	C8	C11	H2	119.8°	123.6°
C8	C1	C	H5	52.1°	174.7°
C8	C1	C	H4	67.9°	65.2°
C8	C1	C	H3	172.1°	54.7°
C1	C8	C11	H14	25.2°	86.3°
C1	C8	C11	H15	146.4°	36.6°
C1	C8	C9	H10	13.5°	20.3°
C1	C8	C9	H11	135.0°	102.3°
C8	C1	N	H6	128.1°	25.0°
C8	C9	C10	H10	119.2°	118.7°
C8	C9	C10	H11	119.2°	118.7°
C8	C9	C10	O	4.0°	2.1°
C9	C8	C11	O	33.5°	37.0°
C9	C8	C11	H2	112.5°	118.2°
C8	C9	C10	H12	115.9°	121.4°
C8	C9	C10	H13	123.8°	117.4°
C9	C8	C1	H	129.4°	60.7°
C9	C8	C11	H14	153.0°	155.5°
C9	C8	C11	H15	85.9°	81.7°
C8	C9	H10	H11	122.2°	122.6°
C9	C10	O	H12	119.8°	119.4°
C9	C10	O	H13	119.8°	119.6°
C9	C10	O	C11	17.8°	26.5°
C10	C9	C8	C11	22.1°	20.9°
C10	C9	C8	H2	134.6°	97.4°
C9	C10	H12	H13	120.5°	121.2°
C10	C9	H10	H11	122.2°	122.6°
C10	O	C11	C8	32.4°	40.1°
O	C10	H12	H13	120.5°	121.0°
C10	O	C11	H14	151.9°	158.6°
C10	O	C11	H15	87.0°	78.5°
O	C10	C9	H10	123.2°	120.7°
O	C10	C9	H11	115.3°	116.6°
O	C11	C8	H14	119.4°	118.5°
O	C11	C8	H15	119.4°	118.7°
O	C11	C8	H2	146.0°	81.2°
C11	O	C10	H12	137.6°	145.9°
C11	O	C10	H13	102.1°	93.1°
O	C11	H14	H15	121.7°	123.1°
C11	C8	C1	H	9.1°	52.1°
C8	C11	H14	H15	121.7°	122.8°
C11	C8	C9	H10	141.3°	97.9°
C11	C8	C9	H11	97.2°	139.5°
H1	N3	C5	H8	0.4°	0.0°
H8	C5	C6	H9	0.9°	0.1°
H2	C8	C1	H	110.8°	175.7°
H2	C8	C11	H14	94.5°	37.3°
H2	C8	C11	H15	26.6°	160.1°
H2	C8	C9	H10	106.1°	143.9°
H2	C8	C9	H11	15.4°	21.3°
H12	C10	C9	H10	3.4°	119.9°
H12	C10	C9	H11	124.9°	2.8°
H13	C10	C9	H10	117.0°	1.2°
H13	C10	C9	H11	4.5°	123.9°
H5	C	H4	H3	120.0°	120.0°
H5	C	C1	H	63.8°	65.3°
H4	C	C1	H	176.2°	54.8°
H3	C	C1	H	56.2°	174.7°
H	C1	N	H6	115.8°	145.0°

Release date:	2024-05-15
Definition date:	2024-04-01
Last modified:	2024-05-10
Release status:	REL
Processing site:	RCSB
Derived from:	7GZK