XG8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C14	doub	1.34Å	1.34Å	Aromatic
C13	S12	sing	1.76Å	1.69Å	Aromatic
C14	C15	sing	1.38Å	1.42Å	Aromatic
S12	C11	sing	1.76Å	1.71Å	Aromatic
C15	C11	doub	1.35Å	1.38Å	Aromatic
C11	C7	sing	1.48Å	1.48Å
C7	C6	doub	1.40Å	1.40Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
O4A	S4	doub	1.42Å	1.43Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C5	S4	sing	1.76Å	1.77Å
C5	C10	doub	1.38Å	1.39Å	Aromatic
S4	O4B	doub	1.42Å	1.43Å
S4	N1	sing	1.66Å	1.65Å
O1	C1	doub	1.21Å	1.23Å
C9	C10	sing	1.38Å	1.38Å	Aromatic
C1	N1	sing	1.35Å	1.37Å
C1	C2	sing	1.51Å	1.52Å
C2	C3	sing	1.53Å	1.52Å
C2	N2	sing	1.47Å	1.48Å
C3	S3	sing	1.81Å	1.81Å
N1	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.08Å	1.08Å
N2	H8	sing	1.01Å	1.00Å
N2	H9	sing	1.01Å	1.00Å
C10	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
S3	H15	sing	1.35Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	S12	111.9°	109.8°
C13	C14	C15	112.6°	115.0°
C14	C13	H12	124.1°	125.0°
C13	C14	H13	123.7°	122.5°
C13	S12	C11	93.1°	91.0°
S12	C13	H12	124.1°	125.2°
C14	C15	C11	112.8°	114.7°
C15	C14	H13	123.7°	122.5°
C14	C15	H14	123.6°	122.7°
S12	C11	C15	109.6°	109.5°
S12	C11	C7	122.3°	125.3°
C15	C11	C7	128.1°	125.2°
C11	C15	H14	123.6°	122.6°
C11	C7	C6	120.9°	120.1°
C11	C7	C8	119.7°	120.2°
C6	C7	C8	119.3°	119.7°
C7	C6	C5	119.6°	119.9°
C7	C6	H2	120.2°	120.1°
C7	C8	C9	120.2°	119.9°
C7	C8	H3	119.9°	120.1°
C6	C5	S4	119.5°	119.9°
C6	C5	C10	121.1°	120.1°
C5	C6	H2	120.2°	120.1°
O4A	S4	C5	108.5°	106.4°
O4A	S4	O4B	119.8°	123.2°
O4A	S4	N1	105.4°	106.4°
C8	C9	C10	120.8°	120.1°
C9	C8	H3	119.9°	120.0°
C8	C9	H7	119.6°	120.0°
S4	C5	C10	119.3°	119.9°
C5	S4	O4B	108.4°	106.4°
C5	S4	N1	107.1°	107.2°
C5	C10	C9	118.9°	120.3°
C5	C10	H11	120.5°	119.8°
O4B	S4	N1	107.0°	106.4°
S4	N1	C1	124.1°	120.0°
S4	N1	H1	117.9°	120.0°
O1	C1	N1	122.9°	120.0°
O1	C1	C2	121.1°	120.0°
C10	C9	H7	119.6°	119.9°
C9	C10	H11	120.5°	119.9°
N1	C1	C2	116.0°	120.0°
C1	N1	H1	117.9°	120.0°
C1	C2	C3	111.1°	109.5°
C1	C2	N2	111.4°	109.5°
C1	C2	H4	107.1°	109.5°
C3	C2	N2	112.3°	109.5°
C2	C3	S3	113.6°	109.5°
C3	C2	H4	107.1°	109.5°
C2	C3	H5	108.4°	109.4°
C2	C3	H6	108.4°	109.5°
N2	C2	H4	107.6°	109.4°
C2	N2	H8	109.5°	111.1°
C2	N2	H9	109.4°	110.9°
S3	C3	H5	108.4°	109.5°
S3	C3	H6	108.4°	109.5°
C3	S3	H15	102.0°	103.0°
H5	C3	H6	109.5°	109.4°
H8	N2	H9	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	S12	H12	180.0°	179.9°
C13	C14	C15	H13	180.0°	179.9°
C14	C13	S12	C11	0.2°	0.2°
C13	C14	C15	C11	0.2°	0.1°
C13	C14	C15	H14	179.8°	180.0°
S12	C13	C14	C15	0.3°	0.1°
C13	S12	C11	C15	0.1°	0.3°
C13	S12	C11	C7	179.9°	180.0°
S12	C13	C14	H13	179.7°	180.0°
C14	C15	C11	S12	0.0°	0.3°
C14	C15	C11	H14	180.0°	179.9°
C14	C15	C11	C7	179.7°	180.0°
C15	C14	C13	H12	179.7°	180.0°
S12	C11	C15	C7	179.7°	179.7°
S12	C11	C7	C6	14.7°	0.3°
S12	C11	C7	C8	168.7°	179.7°
C11	S12	C13	H12	179.8°	179.9°
S12	C11	C15	H14	180.0°	179.8°
C15	C11	C7	C6	165.0°	180.0°
C15	C11	C7	C8	11.7°	0.0°
C11	C15	C14	H13	179.8°	179.7°
C11	C7	C6	C8	176.7°	180.0°
C11	C7	C6	C5	175.3°	180.0°
C11	C7	C8	C9	174.7°	179.9°
C11	C7	C6	H2	4.6°	0.0°
C11	C7	C8	H3	5.2°	0.1°
C7	C11	C15	H14	0.3°	0.1°
C7	C6	C5	H2	180.0°	180.0°
C6	C7	C8	C9	2.0°	0.1°
C7	C6	C5	S4	176.4°	180.0°
C7	C6	C5	C10	0.6°	0.2°
C6	C7	C8	H3	178.0°	179.9°
C8	C7	C6	C5	1.3°	0.0°
C7	C8	C9	H3	180.0°	179.8°
C7	C8	C9	C10	0.7°	0.3°
C8	C7	C6	H2	178.7°	180.0°
C7	C8	C9	H7	179.3°	179.9°
C6	C5	S4	O4A	24.5°	156.7°
C6	C5	S4	C10	177.0°	179.8°
C6	C5	S4	O4B	107.1°	23.7°
C6	C5	S4	N1	137.8°	89.8°
C6	C5	C10	C9	1.8°	0.5°
C6	C5	C10	H11	178.2°	179.7°
O4A	S4	C5	O4B	131.6°	133.0°
O4A	S4	C5	N1	113.3°	113.5°
O4A	S4	C5	C10	158.5°	23.5°
O4A	S4	O4B	N1	119.6°	122.9°
O4A	S4	N1	C1	55.4°	178.3°
O4A	S4	N1	H1	124.6°	1.5°
C8	C9	C10	C5	1.2°	0.6°
C8	C9	C10	H7	180.0°	179.7°
C8	C9	C10	H11	178.8°	179.6°
C5	S4	O4B	N1	115.2°	114.1°
S4	C5	C10	C9	175.1°	179.7°
C5	S4	N1	C1	59.9°	64.8°
C5	S4	N1	H1	120.1°	115.0°
S4	C5	C6	H2	3.7°	0.1°
S4	C5	C10	H11	4.9°	0.1°
C10	C5	S4	O4B	69.9°	156.5°
C10	C5	S4	N1	45.2°	90.0°
C5	C10	C9	H11	180.0°	179.8°
C10	C5	C6	H2	179.4°	179.8°
C5	C10	C9	H7	178.8°	179.7°
O4B	S4	N1	C1	176.0°	48.8°
O4B	S4	N1	H1	4.0°	131.4°
S4	N1	C1	O1	0.3°	0.2°
S4	N1	C1	H1	180.0°	179.8°
S4	N1	C1	C2	179.2°	179.7°
O1	C1	N1	C2	178.8°	179.9°
O1	C1	C2	C3	57.9°	100.1°
O1	C1	C2	N2	176.2°	20.0°
O1	C1	N1	H1	179.7°	180.0°
O1	C1	C2	H4	58.7°	139.9°
C10	C9	C8	H3	179.3°	179.8°
N1	C1	C2	C3	123.3°	80.0°
N1	C1	C2	N2	2.7°	159.9°
N1	C1	C2	H4	120.1°	40.0°
C1	C2	C3	N2	125.5°	120.0°
C1	C2	C3	H4	116.6°	120.0°
C1	C2	N2	H4	117.1°	120.0°
C1	C2	C3	S3	174.6°	180.0°
C2	C1	N1	H1	0.8°	0.0°
C1	C2	C3	H5	64.8°	60.0°
C1	C2	C3	H6	54.0°	59.9°
C1	C2	N2	H8	180.0°	63.9°
C1	C2	N2	H9	60.0°	60.0°
C3	C2	N2	H4	117.6°	120.0°
C2	C3	S3	H5	120.6°	119.9°
C2	C3	S3	H6	120.6°	120.1°
C2	C3	H5	H6	118.1°	120.0°
C3	C2	N2	H8	54.7°	176.0°
C3	C2	N2	H9	174.7°	60.0°
C2	C3	S3	H15	180.0°	180.0°
N2	C2	C3	S3	59.9°	59.9°
N2	C2	C3	H5	60.7°	60.0°
N2	C2	C3	H6	179.5°	180.0°
C2	N2	H8	H9	120.0°	123.9°
S3	C3	C2	H4	58.0°	60.0°
S3	C3	H5	H6	118.1°	120.0°
H3	C8	C9	H7	0.7°	0.1°
H4	C2	C3	H5	178.6°	180.0°
H4	C2	C3	H6	62.6°	60.1°
H4	C2	N2	H8	62.9°	56.0°
H4	C2	N2	H9	57.1°	180.0°
H5	C3	S3	H15	59.4°	60.0°
H6	C3	S3	H15	59.4°	59.9°
H7	C9	C10	H11	1.2°	0.1°
H12	C13	C14	H13	0.3°	0.1°
H13	C14	C15	H14	0.2°	0.1°

Release date:	2022-12-07
Definition date:	2022-11-15
Last modified:	2022-12-02
Release status:	REL
Processing site:	RCSB
Derived from:	8HFO