A1AFF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	sing	1.55Å	1.53Å
C5	N1	sing	1.47Å	1.50Å
C6	C7	sing	1.55Å	1.54Å
O2	S1	doub	1.42Å	1.43Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
N1	S1	sing	1.66Å	1.73Å
N1	N2	sing	1.37Å	1.47Å
C7	N2	sing	1.49Å	1.47Å
C7	C8	sing	1.51Å	1.51Å
S1	O1	doub	1.42Å	1.43Å
S1	C1	sing	1.81Å	1.80Å
S2	C1	sing	1.84Å	1.82Å
S2	C4	sing	1.83Å	1.81Å
C10	C11	sing	1.38Å	1.38Å	Aromatic
C8	C13	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.55Å	1.51Å
C11	C12	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.54Å	1.51Å
C13	C12	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.53Å	1.51Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.08Å	1.08Å
N2	H18	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	N1	104.4°	105.4°
C5	C6	C7	103.7°	101.1°
C6	C5	H3	110.7°	110.2°
C6	C5	H4	110.7°	110.2°
C5	C6	H5	110.9°	111.1°
C5	C6	H6	110.9°	111.1°
C5	N1	S1	126.7°	125.0°
C5	N1	N2	106.0°	109.8°
N1	C5	H3	110.7°	110.3°
N1	C5	H4	110.7°	110.3°
C6	C7	N2	100.7°	101.7°
C6	C7	C8	119.3°	111.0°
C7	C6	H5	110.9°	111.1°
C7	C6	H6	110.9°	111.0°
C6	C7	H7	106.5°	111.0°
O2	S1	N1	108.7°	104.3°
O2	S1	O1	120.1°	121.1°
O2	S1	C1	102.6°	110.6°
C10	C9	C8	121.2°	120.0°
C9	C10	C11	120.1°	120.0°
C9	C10	H8	120.0°	119.9°
C10	C9	H17	119.4°	120.0°
C9	C8	C7	121.7°	120.0°
C9	C8	C13	118.1°	120.0°
C8	C9	H17	119.4°	120.0°
S1	N1	N2	114.3°	125.1°
N1	S1	O1	109.1°	104.2°
N1	S1	C1	108.7°	104.4°
N1	N2	C7	102.6°	106.9°
N1	N2	H18	111.2°	111.0°
N2	C7	C8	115.5°	110.8°
N2	C7	H7	107.2°	111.2°
C7	N2	H18	111.2°	111.2°
C7	C8	C13	120.1°	120.0°
C8	C7	H7	106.9°	110.9°
O1	S1	C1	106.9°	110.5°
S1	C1	S2	105.2°	111.2°
S1	C1	C2	114.0°	111.1°
S1	C1	H10	109.4°	110.9°
C1	S2	C4	92.8°	95.9°
S2	C1	C2	105.3°	100.9°
S2	C1	H10	109.2°	111.2°
S2	C4	C3	106.8°	105.0°
S2	C4	H1	110.2°	110.4°
S2	C4	H2	110.1°	110.4°
C10	C11	C12	119.3°	120.0°
C11	C10	H8	120.0°	120.1°
C10	C11	H11	120.4°	120.0°
C8	C13	C12	120.8°	120.0°
C8	C13	H9	119.6°	120.0°
C1	C2	C3	103.4°	108.9°
C2	C1	H10	113.2°	111.1°
C1	C2	H13	111.0°	109.6°
C1	C2	H14	111.0°	109.6°
C11	C12	C13	120.6°	120.0°
C12	C11	H11	120.4°	120.0°
C11	C12	H12	119.7°	120.0°
C4	C3	C2	110.4°	112.5°
C3	C4	H1	110.1°	110.4°
C3	C4	H2	110.2°	110.3°
C4	C3	H15	109.2°	108.9°
C4	C3	H16	109.2°	108.9°
C12	C13	H9	119.6°	120.0°
C13	C12	H12	119.7°	120.0°
C3	C2	H13	111.0°	109.6°
C3	C2	H14	111.0°	109.6°
C2	C3	H15	109.2°	108.9°
C2	C3	H16	109.3°	108.9°
H1	C4	H2	109.5°	110.3°
H3	C5	H4	109.5°	110.3°
H5	C6	H6	109.5°	111.0°
H13	C2	H14	109.5°	109.5°
H15	C3	H16	109.5°	108.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	N1	H3	119.2°	119.0°
C6	C5	N1	H4	119.2°	119.0°
C5	C6	C7	H5	119.1°	118.0°
C5	C6	C7	H6	119.1°	118.0°
C6	C5	N1	S1	154.9°	176.9°
C6	C5	N1	N2	16.5°	3.4°
C5	C6	C7	N2	36.8°	34.4°
C5	C6	C7	C8	164.2°	152.3°
C6	C5	H3	H4	122.4°	121.9°
C5	C6	H5	H6	122.7°	124.2°
C5	C6	C7	H7	74.9°	83.9°
N1	C5	C6	C7	12.6°	19.9°
C5	N1	S1	O2	12.7°	20.8°
C5	N1	S1	N2	135.5°	179.7°
C5	N1	N2	C7	40.8°	26.9°
C5	N1	S1	O1	120.0°	148.7°
C5	N1	S1	C1	123.8°	95.3°
N1	C5	H3	H4	122.3°	122.1°
N1	C5	C6	H5	131.7°	137.8°
N1	C5	C6	H6	106.4°	98.0°
C5	N1	N2	H18	78.1°	94.5°
C6	C7	C8	C9	12.0°	79.7°
C6	C7	N2	N1	47.5°	38.8°
C6	C7	N2	C8	129.9°	118.0°
C6	C7	N2	H7	111.2°	118.1°
C6	C7	C8	H7	120.7°	123.8°
C6	C7	C8	C13	171.3°	100.0°
C7	C6	C5	H3	131.8°	99.1°
C7	C6	C5	H4	106.5°	138.9°
C7	C6	H5	H6	122.6°	124.0°
C6	C7	N2	H18	71.4°	82.6°
O2	S1	N1	O1	132.7°	127.9°
O2	S1	N1	C1	111.0°	116.1°
O2	S1	N1	N2	148.2°	158.9°
O2	S1	O1	C1	116.1°	131.6°
O2	S1	C1	S2	47.3°	179.9°
O2	S1	C1	C2	162.2°	68.3°
O2	S1	C1	H10	69.9°	55.8°
C10	C9	C8	H17	180.0°	180.0°
C10	C9	C8	C7	178.6°	180.0°
C9	C10	C11	H8	180.0°	179.8°
C10	C9	C8	C13	1.8°	0.3°
C9	C10	C11	C12	0.6°	0.2°
C9	C10	C11	H11	179.4°	179.8°
C9	C8	C7	N2	132.1°	32.4°
C9	C8	C7	C13	176.7°	179.8°
C8	C9	C10	C11	1.1°	0.0°
C9	C8	C13	C12	2.0°	0.3°
C9	C8	C7	H7	108.7°	156.4°
C8	C9	C10	H8	178.9°	179.8°
C9	C8	C13	H9	178.0°	179.8°
S1	N1	N2	C7	175.0°	153.4°
N1	S1	O1	C1	117.4°	111.7°
N1	S1	C1	S2	67.8°	68.4°
N1	S1	C1	C2	47.1°	180.0°
S1	N1	C5	H3	35.7°	58.0°
S1	N1	C5	H4	85.9°	64.1°
N1	S1	C1	H10	175.1°	55.9°
S1	N1	N2	H18	66.1°	85.1°
N1	N2	C7	H18	118.9°	121.3°
N1	N2	C7	C8	177.4°	156.8°
N2	N1	S1	O1	15.5°	31.0°
N2	N1	S1	C1	100.7°	85.0°
N2	N1	C5	H3	102.7°	122.3°
N2	N1	C5	H4	135.7°	115.6°
N1	N2	C7	H7	63.7°	79.4°
N2	C7	C8	H7	119.2°	124.0°
N2	C7	C8	C13	51.1°	147.8°
N2	C7	C6	H5	155.9°	152.4°
N2	C7	C6	H6	82.3°	83.6°
C7	C8	C13	C12	178.8°	180.0°
C8	C7	C6	H5	76.7°	89.7°
C8	C7	C6	H6	45.1°	34.3°
C7	C8	C13	H9	1.2°	0.0°
C7	C8	C9	H17	1.4°	0.0°
C8	C7	N2	H18	58.5°	35.4°
O1	S1	C1	S2	174.6°	43.1°
O1	S1	C1	C2	70.6°	68.4°
O1	S1	C1	H10	57.4°	167.4°
S1	C1	S2	C2	120.8°	117.9°
S1	C1	S2	H10	117.3°	124.2°
S1	C1	S2	C4	150.3°	153.2°
S1	C1	C2	H10	126.0°	124.0°
S1	C1	C2	C3	160.9°	159.4°
S1	C1	C2	H13	41.9°	39.5°
S1	C1	C2	H14	80.1°	80.6°
S2	C1	C2	H10	119.2°	117.9°
C1	S2	C4	C3	3.9°	19.7°
S2	C1	C2	C3	46.1°	41.4°
C1	S2	C4	H1	115.6°	138.6°
C1	S2	C4	H2	123.5°	99.2°
S2	C1	C2	H13	73.0°	78.5°
S2	C1	C2	H14	165.1°	161.4°
C4	S2	C1	C2	29.5°	35.3°
S2	C4	C3	H1	119.6°	119.0°
S2	C4	C3	H2	119.6°	118.9°
S2	C4	C3	C2	23.5°	2.9°
S2	C4	H1	H2	121.3°	122.3°
C4	S2	C1	H10	92.4°	82.6°
S2	C4	C3	H15	96.6°	117.9°
S2	C4	C3	H16	143.6°	123.7°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.8°	0.2°
C10	C11	C12	H12	179.3°	179.8°
C11	C10	C9	H17	178.9°	180.0°
C8	C13	C12	C11	1.5°	0.1°
C8	C13	C12	H9	180.0°	179.9°
C13	C8	C7	H7	68.1°	23.8°
C8	C13	C12	H12	178.5°	179.9°
C13	C8	C9	H17	178.2°	179.7°
C1	C2	C3	C4	45.3°	30.1°
C1	C2	C3	H13	119.0°	119.9°
C1	C2	C3	H14	119.0°	119.9°
C1	C2	H13	H14	122.8°	120.2°
C1	C2	C3	H15	74.8°	90.7°
C1	C2	C3	H16	165.5°	150.9°
C11	C12	C13	H12	180.0°	180.0°
C12	C11	C10	H8	179.4°	180.0°
C11	C12	C13	H9	178.5°	180.0°
C4	C3	C2	H15	120.1°	120.8°
C4	C3	C2	H16	120.1°	120.8°
C3	C4	H1	H2	121.2°	122.1°
C4	C3	C2	H13	73.7°	89.8°
C4	C3	C2	H14	164.3°	150.0°
C4	C3	H15	H16	119.6°	118.5°
C13	C12	C11	H11	179.2°	179.8°
C2	C3	C4	H1	143.0°	116.1°
C2	C3	C4	H2	96.1°	121.8°
C3	C2	C1	H10	73.1°	76.5°
C3	C2	H13	H14	122.8°	120.3°
C2	C3	H15	H16	119.6°	118.5°
H1	C4	C3	H15	22.9°	123.1°
H1	C4	C3	H16	96.8°	4.7°
H2	C4	C3	H15	143.8°	1.0°
H2	C4	C3	H16	24.0°	117.4°
H3	C5	C6	H5	109.1°	18.8°
H3	C5	C6	H6	12.7°	143.0°
H4	C5	C6	H5	12.6°	103.1°
H4	C5	C6	H6	134.4°	21.0°
H5	C6	C7	H7	44.2°	34.1°
H6	C6	C7	H7	166.0°	158.1°
H7	C7	N2	H18	177.5°	159.3°
H8	C10	C11	H11	0.5°	0.1°
H8	C10	C9	H17	1.1°	0.2°
H9	C13	C12	H12	1.5°	0.0°
H10	C1	C2	H13	167.8°	163.6°
H10	C1	C2	H14	45.9°	43.4°
H11	C11	C12	H12	0.7°	0.2°
H13	C2	C3	H15	166.2°	149.4°
H13	C2	C3	H16	46.4°	31.0°
H14	C2	C3	H15	44.2°	29.2°
H14	C2	C3	H16	75.5°	89.2°

Release date:	2025-02-26
Definition date:	2024-02-23
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	8W39