8DS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL19	C18	sing	1.74Å	1.73Å
C20	C18	doub	1.36Å	1.37Å	Aromatic
C20	N21	sing	1.32Å	1.33Å	Aromatic
C18	C16	sing	1.42Å	1.41Å	Aromatic
N21	C22	doub	1.31Å	1.32Å	Aromatic
C16	C15	doub	1.40Å	1.40Å	Aromatic
C16	C17	sing	1.40Å	1.40Å	Aromatic
C22	C15	sing	1.40Å	1.40Å	Aromatic
N3	C4	sing	1.46Å	1.47Å
N3	C2	sing	1.35Å	1.36Å
C4	C5	sing	1.53Å	1.53Å
C15	S14	sing	1.76Å	1.75Å	Aromatic
C17	C13	doub	1.34Å	1.34Å	Aromatic
C13	S14	sing	1.75Å	1.75Å	Aromatic
C13	C2	sing	1.47Å	1.47Å
C5	C6	sing	1.51Å	1.50Å
C2	O1	doub	1.22Å	1.22Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C11	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C9	CL12	sing	1.74Å	1.73Å
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
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
N3	H9	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL19	C18	C20	121.9°	120.4°
CL19	C18	C16	118.1°	120.4°
C18	C20	N21	121.2°	121.6°
C20	C18	C16	120.0°	119.3°
C18	C20	H11	119.4°	119.2°
C20	N21	C22	121.3°	122.0°
N21	C20	H11	119.4°	119.2°
C18	C16	C15	117.3°	117.4°
C18	C16	C17	129.6°	130.0°
N21	C22	C15	121.3°	120.6°
N21	C22	H12	119.4°	119.6°
C15	C16	C17	113.1°	112.7°
C16	C15	C22	118.9°	119.1°
C16	C15	S14	109.0°	109.5°
C16	C17	C13	115.6°	115.5°
C16	C17	H8	122.2°	122.3°
C22	C15	S14	132.1°	131.4°
C15	C22	H12	119.4°	119.7°
C4	N3	C2	123.6°	120.0°
N3	C4	C5	109.0°	109.5°
N3	C4	H1	109.6°	109.5°
N3	C4	H2	109.6°	109.5°
C4	N3	H9	118.2°	120.0°
N3	C2	C13	119.0°	119.9°
N3	C2	O1	122.2°	120.0°
C2	N3	H9	118.2°	120.0°
C4	C5	C6	110.1°	109.5°
C5	C4	H1	109.6°	109.5°
C5	C4	H2	109.6°	109.5°
C4	C5	H3	109.3°	109.5°
C4	C5	H4	109.3°	109.5°
C15	S14	C13	92.0°	91.6°
C17	C13	S14	110.3°	110.7°
C17	C13	C2	125.0°	124.6°
C13	C17	H8	122.2°	122.2°
S14	C13	C2	124.7°	124.7°
C13	C2	O1	118.7°	120.0°
C5	C6	C7	120.7°	120.0°
C5	C6	C11	119.0°	120.0°
C6	C5	H3	109.3°	109.5°
C6	C5	H4	109.3°	109.4°
C7	C6	C11	120.3°	120.0°
C6	C7	C8	119.7°	120.0°
C6	C7	H5	120.2°	119.9°
C6	C11	C10	120.2°	120.0°
C6	C11	H7	119.9°	120.1°
C7	C8	C9	119.7°	120.0°
C8	C7	H5	120.1°	120.1°
C7	C8	H6	120.2°	120.0°
C11	C10	C9	119.6°	120.0°
C10	C11	H7	119.9°	119.9°
C11	C10	H10	120.2°	120.0°
C8	C9	C10	120.6°	120.0°
C8	C9	CL12	120.9°	120.0°
C9	C8	H6	120.2°	120.0°
C10	C9	CL12	118.5°	120.0°
C9	C10	H10	120.2°	120.0°
H1	C4	H2	109.5°	109.4°
H3	C5	H4	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL19	C18	C20	C16	179.8°	180.0°
CL19	C18	C20	N21	179.9°	180.0°
CL19	C18	C16	C15	179.6°	180.0°
CL19	C18	C16	C17	0.4°	0.0°
CL19	C18	C20	H11	0.1°	0.0°
C18	C20	N21	H11	180.0°	180.0°
C18	C20	N21	C22	0.6°	0.3°
C20	C18	C16	C15	0.2°	0.0°
C20	C18	C16	C17	179.8°	180.0°
N21	C20	C18	C16	0.2°	0.0°
C20	N21	C22	C15	0.7°	0.5°
C20	N21	C22	H12	179.3°	180.0°
C18	C16	C15	C17	180.0°	180.0°
C18	C16	C15	C22	0.1°	0.2°
C18	C16	C15	S14	180.0°	180.0°
C18	C16	C17	C13	179.8°	180.0°
C18	C16	C17	H8	0.2°	0.0°
C16	C18	C20	H11	179.8°	180.0°
N21	C22	C15	C16	0.3°	0.5°
N21	C22	C15	H12	180.0°	179.5°
N21	C22	C15	S14	179.5°	179.8°
C22	N21	C20	H11	179.4°	179.8°
C16	C15	C22	S14	179.9°	179.7°
C15	C16	C17	C13	0.2°	0.0°
C16	C15	S14	C13	0.1°	0.0°
C15	C16	C17	H8	179.8°	180.0°
C16	C15	C22	H12	179.7°	180.0°
C17	C16	C15	C22	179.9°	179.8°
C17	C16	C15	S14	0.0°	0.0°
C16	C17	C13	H8	180.0°	180.0°
C16	C17	C13	S14	0.3°	0.0°
C16	C17	C13	C2	178.9°	180.0°
C22	C15	S14	C13	179.7°	179.7°
C4	N3	C2	H9	180.0°	180.0°
N3	C4	C5	H1	119.9°	120.1°
N3	C4	C5	H2	119.9°	120.1°
C4	N3	C2	C13	179.4°	179.7°
N3	C4	C5	C6	64.8°	180.0°
C4	N3	C2	O1	2.0°	0.0°
N3	C4	H1	H2	120.3°	120.1°
N3	C4	C5	H3	55.3°	60.0°
N3	C4	C5	H4	175.1°	60.0°
C2	N3	C4	C5	115.2°	180.0°
N3	C2	C13	C17	38.5°	179.7°
N3	C2	C13	S14	140.6°	0.3°
N3	C2	C13	O1	177.6°	179.7°
C2	N3	C4	H1	124.8°	60.0°
C2	N3	C4	H2	4.7°	60.0°
C4	C5	C6	H3	120.1°	120.0°
C4	C5	C6	H4	120.1°	120.0°
C4	C5	C6	C7	109.2°	90.0°
C4	C5	C6	C11	71.1°	90.2°
C5	C4	H1	H2	120.2°	119.9°
C4	C5	H3	H4	119.7°	120.0°
C5	C4	N3	H9	64.8°	0.0°
C15	S14	C13	C17	0.2°	0.0°
C15	S14	C13	C2	179.0°	180.0°
S14	C15	C22	H12	0.5°	0.4°
C17	C13	S14	C2	179.2°	180.0°
C17	C13	C2	O1	143.9°	0.0°
S14	C13	C2	O1	37.0°	180.0°
S14	C13	C17	H8	179.7°	180.0°
C2	C13	C17	H8	1.0°	0.0°
C13	C2	N3	H9	0.5°	0.3°
C5	C6	C7	C11	179.7°	179.8°
C5	C6	C7	C8	179.8°	180.0°
C5	C6	C11	C10	179.9°	180.0°
C6	C5	C4	H1	175.3°	59.9°
C6	C5	C4	H2	55.2°	59.9°
C6	C5	H3	H4	119.8°	119.9°
C5	C6	C7	H5	0.2°	0.0°
C5	C6	C11	H7	0.1°	0.1°
O1	C2	N3	H9	178.0°	180.0°
C6	C7	C8	H5	180.0°	180.0°
C7	C6	C11	C10	0.2°	0.2°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C5	H3	10.9°	30.1°
C7	C6	C5	H4	130.7°	150.0°
C6	C7	C8	H6	179.9°	180.0°
C7	C6	C11	H7	179.9°	179.7°
C11	C6	C7	C8	0.1°	0.2°
C6	C11	C10	H7	180.0°	179.9°
C6	C11	C10	C9	0.0°	0.0°
C11	C6	C5	H3	168.8°	149.7°
C11	C6	C5	H4	49.0°	29.8°
C11	C6	C7	H5	179.9°	179.8°
C6	C11	C10	H10	180.0°	180.0°
C7	C8	C9	H6	180.0°	180.0°
C7	C8	C9	C10	0.2°	0.3°
C7	C8	C9	CL12	179.6°	180.0°
C11	C10	C9	C8	0.2°	0.3°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	CL12	179.7°	180.0°
C8	C9	C10	CL12	179.9°	179.7°
C9	C8	C7	H5	179.9°	180.0°
C8	C9	C10	H10	179.8°	179.8°
C10	C9	C8	H6	179.7°	179.8°
C9	C10	C11	H7	180.0°	180.0°
CL12	C9	C8	H6	0.4°	0.0°
CL12	C9	C10	H10	0.3°	0.0°
H1	C4	C5	H3	64.6°	60.1°
H1	C4	C5	H4	55.2°	179.9°
H1	C4	N3	H9	55.1°	120.0°
H2	C4	C5	H3	175.3°	180.0°
H2	C4	C5	H4	65.0°	60.0°
H2	C4	N3	H9	175.3°	120.0°
H5	C7	C8	H6	0.1°	0.0°
H7	C11	C10	H10	0.0°	0.1°

Release date:	2021-10-20
Definition date:	2021-10-08
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7PWD