WG5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O20	C18	doub	1.21Å	1.26Å
C18	O19	sing	1.35Å	1.25Å
C18	C15	sing	1.48Å	1.51Å
C16	C15	doub	1.40Å	1.39Å	Aromatic
C16	C17	sing	1.37Å	1.38Å	Aromatic
C15	C14	sing	1.40Å	1.39Å	Aromatic
C17	C12	doub	1.40Å	1.39Å	Aromatic
C14	C13	doub	1.37Å	1.38Å	Aromatic
S21	C22	sing	1.77Å	1.74Å
S21	C10	sing	1.77Å	1.73Å
C12	C13	sing	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.47Å	1.47Å
S23	C22	doub	1.71Å	1.66Å
C22	N7	sing	1.34Å	1.37Å
C11	C10	doub	1.36Å	1.34Å
C10	C8	sing	1.47Å	1.48Å
N7	C8	sing	1.32Å	1.40Å
N7	C5	sing	1.40Å	1.44Å
C8	O9	doub	1.22Å	1.22Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
F26	C24	sing	1.40Å	1.33Å
C6	C1	doub	1.38Å	1.38Å	Aromatic
C3	C24	sing	1.51Å	1.50Å
C3	C2	doub	1.38Å	1.39Å	Aromatic
C24	F27	sing	1.40Å	1.33Å
C24	F25	sing	1.40Å	1.33Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
O19	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O20	C18	O19	124.1°	120.0°
O20	C18	C15	117.8°	120.0°
O19	C18	C15	118.1°	120.0°
C18	O19	H11	109.5°	117.0°
C18	C15	C16	120.8°	120.0°
C18	C15	C14	120.8°	120.0°
C15	C16	C17	120.7°	120.0°
C16	C15	C14	118.4°	120.0°
C15	C16	H9	119.6°	119.9°
C16	C17	C12	121.3°	120.0°
C16	C17	H4	119.3°	120.0°
C17	C16	H9	119.7°	120.0°
C15	C14	C13	120.7°	120.0°
C15	C14	H8	119.6°	119.9°
C17	C12	C13	117.6°	119.9°
C17	C12	C11	124.4°	120.1°
C12	C17	H4	119.3°	120.0°
C14	C13	C12	121.3°	120.0°
C14	C13	H3	119.3°	120.0°
C13	C14	H8	119.7°	120.0°
C22	S21	C10	92.9°	94.6°
S21	C22	S23	122.8°	126.5°
S21	C22	N7	110.4°	107.0°
S21	C10	C11	129.4°	128.0°
S21	C10	C8	110.3°	104.0°
C13	C12	C11	118.0°	120.0°
C12	C13	H3	119.3°	120.0°
C12	C11	C10	131.6°	120.0°
C12	C11	H6	114.2°	120.0°
S23	C22	N7	126.8°	126.5°
C22	N7	C8	116.6°	119.5°
C22	N7	C5	121.6°	120.2°
C11	C10	C8	120.3°	128.0°
C10	C11	H6	114.2°	120.1°
C10	C8	N7	109.7°	114.9°
C10	C8	O9	126.1°	122.6°
C8	N7	C5	121.8°	120.2°
N7	C8	O9	124.2°	122.6°
N7	C5	C4	119.5°	120.1°
N7	C5	C6	120.0°	120.0°
C4	C5	C6	120.5°	119.9°
C5	C4	C3	119.9°	119.9°
C5	C4	H1	120.0°	120.1°
C5	C6	C1	119.5°	119.9°
C5	C6	H2	120.2°	120.1°
C4	C3	C24	120.4°	120.0°
C4	C3	C2	119.2°	120.0°
C3	C4	H1	120.1°	120.0°
F26	C24	C3	113.6°	109.5°
F26	C24	F27	106.1°	109.5°
F26	C24	F25	105.5°	109.5°
C6	C1	C2	120.2°	120.0°
C1	C6	H2	120.3°	120.0°
C6	C1	H5	119.9°	120.0°
C24	C3	C2	120.3°	120.0°
C3	C24	F27	112.6°	109.5°
C3	C24	F25	112.6°	109.5°
C3	C2	C1	120.7°	120.2°
C3	C2	H10	119.7°	120.0°
F27	C24	F25	105.9°	109.4°
C2	C1	H5	119.9°	120.0°
C1	C2	H10	119.7°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	C18	O19	C15	179.3°	180.0°
O20	C18	C15	C16	25.3°	180.0°
O20	C18	C15	C14	154.1°	0.0°
O20	C18	O19	H11	0.0°	0.0°
O19	C18	C15	C16	154.1°	0.0°
O19	C18	C15	C14	26.6°	179.9°
C18	C15	C16	C14	179.4°	180.0°
C18	C15	C16	C17	179.4°	179.7°
C18	C15	C14	C13	179.4°	179.9°
C18	C15	C14	H8	0.6°	0.1°
C18	C15	C16	H9	0.6°	0.0°
C15	C18	O19	H11	179.3°	180.0°
C15	C16	C17	H9	180.0°	179.7°
C15	C16	C17	C12	0.0°	0.3°
C16	C15	C14	C13	0.0°	0.1°
C15	C16	C17	H4	180.0°	179.7°
C16	C15	C14	H8	180.0°	180.0°
C17	C16	C15	C14	0.0°	0.3°
C16	C17	C12	H4	180.0°	180.0°
C16	C17	C12	C13	0.1°	0.0°
C16	C17	C12	C11	177.7°	180.0°
C15	C14	C13	H8	180.0°	179.9°
C15	C14	C13	C12	0.1°	0.2°
C15	C14	C13	H3	179.9°	180.0°
C14	C15	C16	H9	180.0°	180.0°
C17	C12	C13	C14	0.1°	0.2°
C17	C12	C13	C11	177.9°	179.9°
C17	C12	C11	C10	0.8°	21.5°
C17	C12	C13	H3	179.9°	180.0°
C17	C12	C11	H6	179.2°	158.6°
C12	C17	C16	H9	180.0°	180.0°
C14	C13	C12	H3	180.0°	179.8°
C14	C13	C12	C11	177.8°	179.7°
S21	C22	S23	N7	179.0°	179.9°
C22	S21	C10	C11	177.7°	179.8°
C22	S21	C10	C8	0.2°	0.1°
S21	C22	N7	C8	0.5°	0.1°
S21	C22	N7	C5	177.9°	180.0°
S21	C10	C11	C12	3.2°	7.5°
C10	S21	C22	S23	178.8°	179.9°
C10	S21	C22	N7	0.4°	0.0°
S21	C10	C11	C8	177.7°	179.9°
S21	C10	C8	N7	0.1°	0.2°
S21	C10	C8	O9	179.9°	180.0°
S21	C10	C11	H6	176.9°	172.4°
C13	C12	C11	C10	176.9°	158.6°
C13	C12	C17	H4	179.9°	180.0°
C13	C12	C11	H6	3.1°	21.3°
C12	C13	C14	H8	180.0°	179.7°
C12	C11	C10	H6	180.0°	179.9°
C12	C11	C10	C8	179.1°	172.6°
C11	C12	C13	H3	2.2°	0.0°
C11	C12	C17	H4	2.4°	0.1°
S23	C22	N7	C8	178.6°	180.0°
S23	C22	N7	C5	3.0°	0.1°
C22	N7	C8	C10	0.4°	0.2°
C22	N7	C8	C5	178.4°	179.9°
C22	N7	C8	O9	179.8°	180.0°
C22	N7	C5	C4	83.3°	112.2°
C22	N7	C5	C6	96.1°	67.9°
C11	C10	C8	N7	178.2°	179.7°
C11	C10	C8	O9	2.0°	0.1°
C10	C8	N7	O9	179.8°	179.8°
C10	C8	N7	C5	178.0°	179.9°
C8	C10	C11	H6	0.9°	7.5°
C8	N7	C5	C4	95.1°	67.9°
C8	N7	C5	C6	85.6°	112.0°
C5	N7	C8	O9	1.8°	0.1°
N7	C5	C4	C6	179.3°	179.9°
N7	C5	C4	C3	179.4°	180.0°
N7	C5	C6	C1	179.4°	180.0°
N7	C5	C4	H1	0.7°	0.3°
N7	C5	C6	H2	0.6°	0.1°
C5	C4	C3	H1	180.0°	179.8°
C4	C5	C6	C1	0.0°	0.1°
C5	C4	C3	C24	178.6°	179.8°
C5	C4	C3	C2	0.0°	0.0°
C4	C5	C6	H2	180.0°	180.0°
C6	C5	C4	C3	0.0°	0.1°
C5	C6	C1	H2	180.0°	179.9°
C5	C6	C1	C2	0.0°	0.1°
C6	C5	C4	H1	180.0°	179.8°
C5	C6	C1	H5	180.0°	180.0°
C4	C3	C24	F26	21.4°	30.0°
C4	C3	C24	C2	178.6°	179.8°
C4	C3	C24	F27	141.9°	90.0°
C4	C3	C24	F25	98.5°	150.0°
C4	C3	C2	C1	0.1°	0.0°
C4	C3	C2	H10	180.0°	180.0°
F26	C24	C3	F27	120.6°	120.0°
F26	C24	C3	F25	119.8°	120.0°
F26	C24	C3	C2	157.2°	149.8°
F26	C24	F27	F25	111.8°	120.0°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	H5	180.0°	179.9°
C6	C1	C2	H10	179.9°	180.0°
C3	C24	F27	F25	123.4°	120.0°
C24	C3	C2	C1	178.5°	179.8°
C24	C3	C4	H1	1.5°	0.0°
C24	C3	C2	H10	1.5°	0.2°
C2	C3	C24	F27	36.7°	90.2°
C2	C3	C24	F25	82.9°	29.8°
C3	C2	C1	H10	180.0°	180.0°
C2	C3	C4	H1	180.0°	179.8°
C3	C2	C1	H5	179.9°	180.0°
C2	C1	C6	H2	180.0°	180.0°
H2	C6	C1	H5	0.0°	0.1°
H3	C13	C14	H8	0.1°	0.1°
H4	C17	C16	H9	0.0°	0.0°
H5	C1	C2	H10	0.1°	0.0°

Release date:	2024-02-21
Definition date:	2023-10-03
Last modified:	2024-02-16
Release status:	REL
Processing site:	RCSB
Derived from:	8UBR