A1A0J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	sing	1.53Å	1.53Å
C11	C10	sing	1.51Å	1.49Å
C12	C8	sing	1.54Å	1.52Å
O3	C10	doub	1.21Å	1.22Å
C10	N3	sing	1.34Å	1.38Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C8	N2	sing	1.46Å	1.47Å
C8	C9	sing	1.51Å	1.52Å
N3	C9	sing	1.34Å	1.37Å
C3	N2	sing	1.39Å	1.39Å
C3	C2	doub	1.40Å	1.40Å	Aromatic
C6	C1	doub	1.38Å	1.38Å	Aromatic
N2	C7	sing	1.35Å	1.38Å
C1	C2	sing	1.39Å	1.38Å	Aromatic
C2	N1	sing	1.39Å	1.38Å
C9	O2	doub	1.21Å	1.22Å
C7	N1	sing	1.35Å	1.39Å
C7	O1	doub	1.22Å	1.23Å
N1	C13	sing	1.47Å	1.45Å
N3	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	113.9°	109.2°
C11	C12	C8	108.7°	108.4°
C12	C11	H10	108.4°	109.5°
C12	C11	H11	108.3°	109.5°
C11	C12	H12	109.7°	109.6°
C11	C12	H13	109.6°	109.6°
C11	C10	O3	123.7°	119.4°
C11	C10	N3	116.8°	121.2°
C10	C11	H10	108.4°	109.7°
C10	C11	H11	108.4°	109.4°
C12	C8	N2	112.3°	110.0°
C12	C8	C9	112.4°	109.0°
C12	C8	H5	107.5°	109.3°
C8	C12	H12	109.6°	109.8°
C8	C12	H13	109.7°	109.6°
O3	C10	N3	119.4°	119.4°
C10	N3	C9	126.8°	122.6°
C10	N3	H1	116.6°	118.7°
C5	C4	C3	116.7°	119.8°
C4	C5	C6	121.4°	120.3°
C5	C4	H2	121.7°	120.1°
C4	C5	H3	119.3°	119.8°
C4	C3	N2	130.8°	133.3°
C4	C3	C2	121.6°	119.9°
C3	C4	H2	121.6°	120.1°
C5	C6	C1	122.0°	120.3°
C6	C5	H3	119.3°	119.8°
C5	C6	H4	119.0°	119.9°
N2	C8	C9	108.9°	109.5°
C8	N2	C3	128.5°	125.8°
C8	N2	C7	122.7°	125.8°
N2	C8	H5	108.1°	109.5°
C8	C9	N3	117.0°	121.3°
C8	C9	O2	122.9°	119.4°
C9	C8	H5	107.5°	109.5°
N3	C9	O2	120.1°	119.4°
C9	N3	H1	116.6°	118.7°
N2	C3	C2	107.6°	106.8°
C3	N2	C7	108.8°	108.4°
C3	C2	C1	121.3°	119.9°
C3	C2	N1	107.3°	106.8°
C6	C1	C2	116.8°	119.8°
C1	C6	H4	119.0°	119.8°
C6	C1	H9	121.6°	120.1°
N2	C7	N1	106.9°	109.7°
N2	C7	O1	125.7°	125.1°
C1	C2	N1	131.4°	133.3°
C2	C1	H9	121.6°	120.1°
C2	N1	C7	109.3°	108.4°
C2	N1	C13	126.3°	125.9°
N1	C7	O1	127.2°	125.2°
C7	N1	C13	123.9°	125.8°
N1	C13	H6	109.5°	109.5°
N1	C13	H7	109.5°	109.4°
N1	C13	H8	109.4°	109.4°
H6	C13	H7	109.4°	109.5°
H6	C13	H8	109.5°	109.5°
H7	C13	H8	109.5°	109.5°
H10	C11	H11	109.5°	109.5°
H12	C12	H13	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H10	120.7°	120.0°
C12	C11	C10	H11	120.6°	119.8°
C11	C12	C8	H12	119.9°	119.7°
C11	C12	C8	H13	119.9°	119.6°
C12	C11	C10	O3	153.3°	150.9°
C12	C11	C10	N3	24.8°	29.1°
C11	C12	C8	N2	176.0°	64.1°
C11	C12	C8	C9	52.9°	56.0°
C11	C12	C8	H5	65.2°	175.6°
C12	C11	H10	H11	118.0°	120.1°
C11	C12	H12	H13	120.3°	120.5°
C10	C11	C12	C8	52.1°	55.8°
C11	C10	O3	N3	178.1°	179.9°
C11	C10	N3	C9	3.7°	0.6°
C11	C10	N3	H1	176.3°	179.7°
C10	C11	H10	H11	118.0°	120.1°
C10	C11	C12	H12	67.7°	64.1°
C10	C11	C12	H13	172.0°	175.3°
C12	C8	N2	C9	125.1°	119.7°
C12	C8	N2	H5	118.4°	120.1°
C12	C8	C9	H5	118.1°	119.5°
C12	C8	C9	N3	27.6°	29.6°
C12	C8	N2	C3	74.5°	109.3°
C12	C8	N2	C7	103.6°	70.7°
C12	C8	C9	O2	151.2°	150.5°
C8	C12	C11	H10	68.5°	64.3°
C8	C12	C11	H11	172.8°	175.6°
C8	C12	H12	H13	120.4°	120.5°
O3	C10	N3	C9	178.0°	179.5°
O3	C10	N3	H1	2.0°	0.2°
O3	C10	C11	H10	86.0°	89.1°
O3	C10	C11	H11	32.7°	31.1°
C10	N3	C9	C8	2.2°	0.9°
C10	N3	C9	H1	180.0°	179.7°
C10	N3	C9	O2	178.9°	179.2°
N3	C10	C11	H10	95.8°	90.9°
N3	C10	C11	H11	145.5°	148.9°
C5	C4	C3	H2	180.0°	180.0°
C4	C5	C6	H3	180.0°	180.0°
C5	C4	C3	N2	179.1°	180.0°
C5	C4	C3	C2	0.8°	0.0°
C4	C5	C6	C1	1.8°	0.1°
C4	C5	C6	H4	178.3°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	N2	C8	0.2°	0.0°
C4	C3	N2	C2	180.0°	180.0°
C4	C3	N2	C7	178.4°	180.0°
C4	C3	C2	C1	0.0°	0.2°
C4	C3	C2	N1	179.3°	179.9°
C3	C4	C5	H3	180.0°	180.0°
C5	C6	C1	H4	180.0°	179.9°
C5	C6	C1	C2	2.5°	0.2°
C6	C5	C4	H2	180.0°	180.0°
C5	C6	C1	H9	177.5°	180.0°
N2	C8	C9	H5	116.9°	120.1°
N2	C8	C9	N3	152.6°	90.8°
C8	N2	C3	C7	178.3°	180.0°
C8	N2	C3	C2	179.9°	180.0°
N2	C8	C9	O2	26.2°	89.2°
C8	N2	C7	N1	178.4°	179.9°
C8	N2	C7	O1	3.6°	0.2°
N2	C8	C12	H12	56.2°	176.1°
N2	C8	C12	H13	64.1°	55.5°
C8	C9	N3	O2	178.9°	179.9°
C9	C8	N2	C3	50.6°	130.9°
C9	C8	N2	C7	131.3°	49.1°
C8	C9	N3	H1	177.8°	179.4°
C9	C8	C12	H12	67.0°	63.8°
C9	C8	C12	H13	172.8°	175.6°
N3	C9	C8	H5	90.5°	149.1°
N2	C3	C2	C1	180.0°	179.9°
N2	C3	C2	N1	0.6°	0.1°
C3	N2	C7	N1	3.2°	0.2°
C3	N2	C7	O1	178.0°	179.8°
N2	C3	C4	H2	0.9°	0.0°
C3	N2	C8	H5	167.1°	10.8°
C3	C2	C1	C6	1.7°	0.2°
C2	C3	N2	C7	1.6°	0.0°
C3	C2	C1	N1	179.2°	180.0°
C3	C2	N1	C7	2.7°	0.2°
C3	C2	N1	C13	175.4°	180.0°
C2	C3	C4	H2	179.1°	180.0°
C3	C2	C1	H9	178.3°	180.0°
C6	C1	C2	H9	180.0°	179.8°
C6	C1	C2	N1	177.5°	179.8°
C1	C6	C5	H3	178.2°	179.9°
N2	C7	N1	C2	3.6°	0.2°
N2	C7	N1	O1	174.7°	180.0°
N2	C7	N1	C13	176.6°	180.0°
C7	N2	C8	H5	14.8°	169.2°
C1	C2	N1	C7	178.1°	179.8°
C1	C2	N1	C13	5.4°	0.0°
C2	C1	C6	H4	177.5°	179.9°
C2	N1	C7	C13	172.9°	179.8°
C2	N1	C7	O1	178.3°	179.7°
C2	N1	C13	H6	180.0°	179.7°
C2	N1	C13	H7	60.0°	59.7°
C2	N1	C13	H8	60.0°	60.3°
N1	C2	C1	H9	2.5°	0.0°
O2	C9	N3	H1	1.1°	0.5°
O2	C9	C8	H5	90.7°	31.0°
C7	N1	C13	H6	8.3°	0.0°
C7	N1	C13	H7	128.3°	120.1°
C7	N1	C13	H8	111.7°	120.0°
O1	C7	N1	C13	8.8°	0.0°
N1	C13	H6	H7	120.0°	120.0°
N1	C13	H6	H8	120.0°	120.0°
N1	C13	H7	H8	120.0°	119.9°
H2	C4	C5	H3	0.0°	0.0°
H3	C5	C6	H4	1.7°	0.0°
H4	C6	C1	H9	2.5°	0.1°
H5	C8	C12	H12	174.9°	55.9°
H5	C8	C12	H13	54.7°	64.8°
H6	C13	H7	H8	120.0°	120.0°
H10	C11	C12	H12	171.6°	175.8°
H10	C11	C12	H13	51.4°	55.3°
H11	C11	C12	H12	52.9°	55.7°
H11	C11	C12	H13	67.3°	64.9°

Release date:	2024-08-28
Definition date:	2024-07-30
Last modified:	2024-08-23
Release status:	REL
Processing site:	RCSB
Derived from:	9CUO