A1AKL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C9	sing	1.53Å	1.53Å
C7	C5	sing	1.53Å	1.52Å
N12	C1	sing	1.32Å	1.38Å	Aromatic
N12	C3	doub	1.30Å	1.31Å	Aromatic
C9	N13	sing	1.47Å	1.47Å
C1	C2	doub	1.33Å	1.38Å	Aromatic
C5	C6	sing	1.53Å	1.53Å
N14	C3	sing	1.39Å	1.36Å
N14	C4	sing	1.35Å	1.41Å
C3	S16	sing	1.71Å	1.72Å	Aromatic
C10	C4	sing	1.51Å	1.51Å
C2	S16	sing	1.76Å	1.72Å	Aromatic
C2	C11	sing	1.51Å	1.50Å
N13	C11	sing	1.47Å	1.47Å
N13	C8	sing	1.47Å	1.47Å
C4	O15	doub	1.21Å	1.23Å
C6	C8	sing	1.53Å	1.53Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
N14	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C7	C5	111.1°	109.2°
C7	C9	N13	110.0°	109.5°
C9	C7	H1	109.0°	109.5°
C9	C7	H2	109.1°	109.5°
C7	C9	H10	109.3°	109.5°
C7	C9	H11	109.3°	109.4°
C7	C5	C6	110.5°	109.2°
C5	C7	H1	109.1°	109.5°
C5	C7	H2	109.0°	109.5°
C7	C5	H6	109.2°	109.5°
C7	C5	H7	109.2°	109.5°
C1	N12	C3	108.8°	116.9°
N12	C1	C2	115.9°	114.5°
N12	C1	H5	122.0°	122.7°
N12	C3	N14	127.7°	124.9°
N12	C3	S16	116.8°	110.1°
C9	N13	C11	111.9°	111.0°
C9	N13	C8	111.2°	111.2°
N13	C9	H10	109.3°	109.5°
N13	C9	H11	109.3°	109.5°
C1	C2	S16	109.7°	108.1°
C1	C2	C11	129.1°	126.0°
C2	C1	H5	122.0°	122.7°
C5	C6	C8	111.2°	109.2°
C5	C6	H3	109.1°	109.5°
C5	C6	H4	109.1°	109.6°
C6	C5	H6	109.2°	109.5°
C6	C5	H7	109.2°	109.5°
C3	N14	C4	126.9°	120.0°
N14	C3	S16	115.5°	124.9°
C3	N14	H18	116.6°	120.0°
N14	C4	C10	112.4°	120.0°
N14	C4	O15	125.8°	120.0°
C4	N14	H18	116.5°	120.0°
C3	S16	C2	88.7°	90.4°
C10	C4	O15	121.8°	120.0°
C4	C10	H12	109.5°	109.5°
C4	C10	H13	109.5°	109.5°
C4	C10	H14	109.5°	109.4°
S16	C2	C11	121.2°	126.0°
C2	C11	N13	114.2°	109.4°
C2	C11	H15	108.3°	109.5°
C2	C11	H16	108.3°	109.5°
C11	N13	C8	110.9°	111.0°
N13	C11	H15	108.3°	109.4°
N13	C11	H16	108.3°	109.5°
N13	C8	C6	110.6°	109.5°
N13	C8	H8	109.2°	109.4°
N13	C8	H9	109.2°	109.5°
C8	C6	H3	109.0°	109.5°
C8	C6	H4	109.0°	109.5°
C6	C8	H8	109.2°	109.5°
C6	C8	H9	109.2°	109.5°
H1	C7	H2	109.5°	109.6°
H3	C6	H4	109.4°	109.5°
H6	C5	H7	109.5°	109.6°
H8	C8	H9	109.5°	109.4°
H10	C9	H11	109.5°	109.5°
H12	C10	H13	109.4°	109.5°
H12	C10	H14	109.4°	109.5°
H13	C10	H14	109.5°	109.4°
H15	C11	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C7	C5	H1	120.2°	119.9°
C9	C7	C5	H2	120.3°	120.0°
C7	C9	N13	H10	120.1°	120.0°
C7	C9	N13	H11	120.1°	120.0°
C9	C7	C5	C6	53.2°	57.7°
C7	C9	N13	C11	174.6°	174.1°
C7	C9	N13	C8	60.8°	61.8°
C9	C7	H1	H2	119.2°	120.1°
C9	C7	C5	H6	173.4°	177.6°
C9	C7	C5	H7	67.0°	62.2°
C7	C9	H10	H11	119.8°	119.9°
C5	C7	C9	N13	57.3°	59.2°
C7	C5	C6	H6	120.1°	119.8°
C7	C5	C6	H7	120.2°	119.9°
C7	C5	C6	C8	52.3°	57.7°
C5	C7	H1	H2	119.2°	120.2°
C7	C5	C6	H3	68.0°	62.2°
C7	C5	C6	H4	172.5°	177.6°
C7	C5	H6	H7	119.5°	120.2°
C5	C7	C9	H10	62.8°	60.8°
C5	C7	C9	H11	177.3°	179.2°
N12	C1	C2	H5	180.0°	179.7°
C1	N12	C3	N14	178.7°	179.9°
C1	N12	C3	S16	1.1°	0.3°
N12	C1	C2	S16	0.2°	0.3°
N12	C1	C2	C11	180.0°	179.8°
C3	N12	C1	C2	0.5°	0.1°
N12	C3	N14	S16	177.6°	179.6°
N12	C3	N14	C4	174.9°	0.4°
N12	C3	S16	C2	1.0°	0.4°
C3	N12	C1	H5	179.5°	179.7°
N12	C3	N14	H18	5.1°	179.6°
C9	N13	C11	C2	24.0°	170.0°
C9	N13	C11	C8	124.8°	124.2°
C9	N13	C8	C6	60.1°	61.8°
N13	C9	C7	H1	63.0°	179.1°
N13	C9	C7	H2	177.5°	60.7°
C9	N13	C8	H8	60.0°	178.2°
C9	N13	C8	H9	179.7°	58.3°
N13	C9	H10	H11	119.8°	120.0°
C9	N13	C11	H15	144.7°	50.0°
C9	N13	C11	H16	96.7°	70.0°
C1	C2	S16	C3	0.6°	0.4°
C1	C2	S16	C11	179.8°	179.9°
C1	C2	C11	N13	75.5°	90.1°
C1	C2	C11	H15	163.8°	150.0°
C1	C2	C11	H16	45.2°	29.9°
C5	C6	C8	N13	55.6°	59.2°
C5	C6	C8	H3	120.3°	120.0°
C5	C6	C8	H4	120.3°	120.0°
C6	C5	C7	H1	67.0°	177.6°
C6	C5	C7	H2	173.5°	62.2°
C5	C6	H3	H4	119.2°	120.2°
C6	C5	H6	H7	119.5°	120.2°
C5	C6	C8	H8	64.6°	179.2°
C5	C6	C8	H9	175.8°	60.8°
C3	N14	C4	H18	180.0°	180.0°
C3	N14	C4	C10	178.6°	180.0°
N14	C3	S16	C2	178.9°	180.0°
C3	N14	C4	O15	1.7°	0.0°
C4	N14	C3	S16	2.8°	180.0°
N14	C4	C10	O15	179.6°	180.0°
N14	C4	C10	H12	179.6°	90.0°
N14	C4	C10	H13	59.6°	30.1°
N14	C4	C10	H14	60.4°	150.0°
C3	S16	C2	C11	179.5°	179.7°
S16	C3	N14	H18	177.3°	0.0°
C4	C10	H12	H13	120.0°	120.0°
C4	C10	H12	H14	120.0°	120.0°
C4	C10	H13	H14	120.0°	119.9°
C10	C4	N14	H18	1.3°	0.0°
S16	C2	C11	N13	104.7°	90.1°
S16	C2	C1	H5	179.8°	180.0°
S16	C2	C11	H15	16.0°	29.9°
S16	C2	C11	H16	134.6°	150.0°
C2	C11	N13	H15	120.7°	120.0°
C2	C11	N13	H16	120.7°	119.9°
C2	C11	N13	C8	100.7°	65.8°
C11	C2	C1	H5	0.0°	0.1°
C2	C11	H15	H16	117.9°	120.0°
C11	N13	C8	C6	174.7°	174.2°
C11	N13	C8	H8	65.1°	54.2°
C11	N13	C8	H9	54.5°	65.8°
C11	N13	C9	H10	65.3°	65.8°
C11	N13	C9	H11	54.5°	54.2°
N13	C11	H15	H16	117.8°	120.0°
N13	C8	C6	H8	120.2°	120.0°
N13	C8	C6	H9	120.2°	120.1°
N13	C8	C6	H3	64.7°	60.7°
N13	C8	C6	H4	175.9°	179.2°
N13	C8	H8	H9	119.5°	120.0°
C8	N13	C9	H10	59.3°	58.3°
C8	N13	C9	H11	179.1°	178.3°
C8	N13	C11	H15	20.0°	174.2°
C8	N13	C11	H16	138.6°	54.1°
O15	C4	C10	H12	0.0°	90.0°
O15	C4	C10	H13	120.0°	150.0°
O15	C4	C10	H14	120.0°	30.1°
O15	C4	N14	H18	178.3°	180.0°
C8	C6	H3	H4	119.2°	120.0°
C8	C6	C5	H6	172.4°	177.6°
C8	C6	C5	H7	67.9°	62.2°
C6	C8	H8	H9	119.5°	120.0°
H1	C7	C5	H6	53.1°	62.6°
H1	C7	C5	H7	172.8°	57.6°
H1	C7	C9	H10	176.9°	59.1°
H1	C7	C9	H11	57.1°	60.9°
H2	C7	C5	H6	66.4°	57.6°
H2	C7	C5	H7	53.3°	177.8°
H2	C7	C9	H10	57.5°	179.2°
H2	C7	C9	H11	62.4°	59.3°
H3	C6	C5	H6	52.1°	57.6°
H3	C6	C5	H7	171.9°	177.8°
H3	C6	C8	H8	175.1°	59.2°
H3	C6	C8	H9	55.5°	179.2°
H4	C6	C5	H6	67.3°	62.5°
H4	C6	C5	H7	52.4°	57.7°
H4	C6	C8	H8	55.7°	60.8°
H4	C6	C8	H9	63.9°	59.1°
H12	C10	H13	H14	120.0°	120.1°

Release date:	2025-01-15
Definition date:	2024-04-04
Last modified:	2025-01-10
Release status:	REL
Processing site:	RCSB
Derived from:	9BA9