VNG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.21Å	1.23Å
C2	N3	sing	1.35Å	1.36Å
N3	C4	sing	1.39Å	1.40Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	N9	doub	1.32Å	1.34Å	Aromatic
C6	C10	sing	1.48Å	1.47Å
C10	C11	doub	1.36Å	1.38Å	Aromatic
C11	C12	sing	1.37Å	1.40Å	Aromatic
C12	C13	doub	1.36Å	1.38Å	Aromatic
C13	S14	sing	1.76Å	1.73Å	Aromatic
C13	C15	sing	1.48Å	1.45Å
C15	N16	sing	1.35Å	1.37Å	Aromatic
N16	C17	doub	1.31Å	1.29Å	Aromatic
C17	O18	sing	1.34Å	1.32Å	Aromatic
O18	N19	sing	1.21Å	1.40Å	Aromatic
C2	C20	sing	1.51Å	1.51Å
C20	C21	sing	1.53Å	1.50Å
C21	C22	sing	1.53Å	1.50Å
N9	C4	sing	1.32Å	1.34Å	Aromatic
S14	C10	sing	1.76Å	1.73Å	Aromatic
N19	C15	doub	1.31Å	1.30Å	Aromatic
C22	C20	sing	1.53Å	1.50Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C22	H22B	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C20	H20	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	N3	124.2°	120.0°
O1	C2	C20	121.6°	120.0°
C2	N3	C4	128.4°	120.0°
N3	C2	C20	114.2°	120.0°
C2	N3	H3	115.8°	120.0°
N3	C4	C5	123.2°	119.6°
N3	C4	N9	113.5°	119.6°
C4	N3	H3	115.8°	119.9°
C4	C5	C6	118.2°	118.9°
C5	C4	N9	123.2°	120.7°
C4	C5	H5	120.9°	120.6°
C5	C6	C7	118.9°	118.2°
C5	C6	C10	120.3°	120.9°
C6	C5	H5	120.9°	120.5°
C6	C7	C8	118.5°	119.2°
C7	C6	C10	120.8°	120.9°
C6	C7	H7	120.8°	120.5°
C7	C8	N9	123.9°	121.0°
C8	C7	H7	120.7°	120.4°
C7	C8	H8	118.1°	119.5°
C8	N9	C4	117.2°	122.0°
N9	C8	H8	118.0°	119.5°
C6	C10	C11	128.8°	125.2°
C6	C10	S14	120.8°	125.2°
C10	C11	C12	113.5°	114.7°
C11	C10	S14	110.4°	109.7°
C10	C11	H11	123.2°	122.6°
C11	C12	C13	113.4°	114.7°
C12	C11	H11	123.3°	122.7°
C11	C12	H12	123.3°	122.6°
C12	C13	S14	110.4°	109.7°
C12	C13	C15	128.4°	125.1°
C13	C12	H12	123.3°	122.7°
S14	C13	C15	121.1°	125.2°
C13	S14	C10	92.3°	91.2°
C13	C15	N16	124.0°	126.4°
C13	C15	N19	121.0°	126.5°
C15	N16	C17	101.6°	105.6°
N16	C15	N19	115.0°	107.1°
N16	C17	O18	114.6°	107.2°
N16	C17	H17	122.7°	126.4°
C17	O18	N19	106.0°	110.1°
O18	C17	H17	122.7°	126.4°
O18	N19	C15	102.9°	110.1°
C2	C20	C21	117.3°	117.5°
C2	C20	C22	117.3°	117.5°
C2	C20	H20	116.7°	115.6°
C20	C21	C22	60.1°	60.0°
C21	C20	C22	59.8°	60.0°
C21	C20	H20	116.8°	117.5°
C20	C21	H21B	120.0°	117.5°
C20	C21	H21A	120.0°	117.5°
C21	C22	C20	60.1°	60.0°
C21	C22	H22B	120.0°	117.5°
C21	C22	H22A	120.0°	117.5°
C22	C21	H21B	120.0°	117.5°
C22	C21	H21A	120.0°	117.5°
C20	C22	H22B	120.0°	117.5°
C20	C22	H22A	120.0°	117.5°
C22	C20	H20	116.8°	117.5°
H22B	C22	H22A	109.5°	115.6°
H21B	C21	H21A	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	N3	C20	179.6°	179.9°
O1	C2	N3	C4	2.2°	5.2°
O1	C2	C20	C21	78.0°	68.5°
O1	C2	C20	C22	146.2°	0.1°
O1	C2	C20	H20	67.9°	145.7°
O1	C2	N3	H3	177.9°	174.9°
C2	N3	C4	H3	180.0°	179.9°
C2	N3	C4	C5	9.9°	174.9°
N3	C2	C20	C21	102.5°	111.4°
C2	N3	C4	N9	170.9°	4.8°
N3	C2	C20	C22	34.2°	180.0°
N3	C2	C20	H20	111.7°	34.4°
N3	C4	C5	N9	179.2°	179.7°
N3	C4	C5	C6	179.2°	179.7°
N3	C4	N9	C8	179.2°	179.8°
C4	N3	C2	C20	178.3°	174.9°
N3	C4	C5	H5	0.9°	0.3°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	0.1°	0.0°
C5	C4	N9	C8	0.0°	0.1°
C4	C5	C6	C10	178.7°	180.0°
C5	C4	N3	H3	170.1°	5.0°
C5	C6	C7	C10	178.8°	180.0°
C5	C6	C7	C8	0.1°	0.0°
C5	C6	C10	C11	174.9°	180.0°
C6	C5	C4	N9	0.0°	0.1°
C5	C6	C10	S14	3.3°	0.0°
C5	C6	C7	H7	179.9°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	N9	0.1°	0.0°
C7	C6	C10	C11	3.9°	0.0°
C7	C6	C10	S14	178.0°	180.0°
C6	C7	C8	H8	179.9°	180.0°
C7	C6	C5	H5	179.9°	180.0°
C7	C8	N9	H8	180.0°	179.9°
C8	C7	C6	C10	178.7°	180.0°
C7	C8	N9	C4	0.0°	0.1°
N9	C8	C7	H7	179.9°	180.0°
C6	C10	C11	S14	178.3°	180.0°
C6	C10	C11	C12	178.3°	180.0°
C6	C10	S14	C13	178.4°	179.8°
C10	C6	C7	H7	1.3°	0.0°
C6	C10	C11	H11	1.7°	0.3°
C10	C6	C5	H5	1.3°	0.0°
C10	C11	C12	H11	180.0°	179.7°
C10	C11	C12	C13	0.0°	0.3°
C11	C10	S14	C13	0.0°	0.2°
C10	C11	C12	H12	180.0°	179.8°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	S14	0.0°	0.4°
C11	C12	C13	C15	178.6°	179.9°
C12	C11	C10	S14	0.0°	0.0°
C12	C13	S14	C15	178.7°	179.7°
C12	C13	C15	N16	0.8°	180.0°
C12	C13	S14	C10	0.0°	0.3°
C12	C13	C15	N19	178.9°	0.3°
C13	C12	C11	H11	179.9°	179.9°
S14	C13	C15	N16	177.6°	0.4°
S14	C13	C15	N19	2.7°	179.9°
S14	C13	C12	H12	180.0°	179.7°
C13	C15	N16	N19	179.7°	179.7°
C13	C15	N16	C17	179.7°	179.8°
C13	C15	N19	O18	179.7°	179.8°
C15	C13	S14	C10	178.7°	180.0°
C15	C13	C12	H12	1.4°	0.0°
C15	N16	C17	O18	0.0°	0.0°
N16	C15	N19	O18	0.0°	0.0°
C15	N16	C17	H17	180.0°	180.0°
N16	C17	O18	H17	180.0°	180.0°
N16	C17	O18	N19	0.0°	0.0°
C17	N16	C15	N19	0.0°	0.0°
C17	O18	N19	C15	0.0°	0.0°
N19	O18	C17	H17	180.0°	180.0°
C2	C20	C21	C22	107.3°	107.5°
C2	C20	C21	H20	145.8°	145.1°
C2	C20	C22	H20	145.8°	145.0°
C2	C20	C22	H22B	2.2°	145.0°
C2	C20	C22	H22A	143.2°	0.1°
C2	C20	C21	H21B	2.3°	145.1°
C2	C20	C21	H21A	143.2°	0.1°
C20	C2	N3	H3	1.7°	5.0°
C20	C21	C22	H21B	109.5°	107.5°
C20	C21	C22	H21A	109.5°	107.5°
C21	C20	C22	H20	106.9°	107.5°
C21	C20	C22	H22B	109.5°	107.5°
C21	C20	C22	H22A	109.5°	107.4°
C20	C21	H21B	H21A	144.7°	145.7°
C21	C22	H22B	H22A	144.7°	145.7°
C22	C21	H21B	H21A	144.7°	145.7°
C4	N9	C8	H8	179.9°	180.0°
N9	C4	C5	H5	180.0°	180.0°
N9	C4	N3	H3	9.2°	175.3°
S14	C10	C11	H11	180.0°	179.7°
C20	C22	H22B	H22A	144.7°	145.7°
H7	C7	C8	H8	0.1°	0.0°
H22B	C22	C20	H20	143.6°	0.0°
H22B	C22	C21	H21B	0.0°	0.0°
H22B	C22	C21	H21A	141.1°	145.0°
H22A	C22	C20	H20	2.6°	145.0°
H22A	C22	C21	H21B	141.0°	145.0°
H22A	C22	C21	H21A	0.0°	0.0°
H11	C11	C12	H12	0.0°	0.1°
H20	C20	C21	H21B	143.6°	0.0°
H20	C20	C21	H21A	2.6°	145.0°

Release date:	2024-09-04
Definition date:	2023-09-14
Last modified:	2024-08-30
Release status:	REL
Processing site:	PDBE
Derived from:	8QJI