80S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C2	N1	sing	1.36Å	1.35Å	Aromatic
C2	C22	doub	1.35Å	1.37Å	Aromatic
N1	C3	sing	1.38Å	1.37Å	Aromatic
O1	C4	doub	1.22Å	1.24Å
C22	CL2	sing	1.74Å	1.71Å
C22	C21	sing	1.40Å	1.38Å	Aromatic
C3	C4	sing	1.47Å	1.47Å
C3	C21	doub	1.38Å	1.39Å	Aromatic
C4	N2	sing	1.35Å	1.36Å
S1	C20	sing	1.76Å	1.74Å	Aromatic
S1	C5	sing	1.76Å	1.75Å	Aromatic
O3	C18	doub	1.22Å	1.26Å
C21	CL1	sing	1.74Å	1.71Å
C19	C20	sing	1.39Å	1.38Å	Aromatic
C19	C17	doub	1.39Å	1.39Å	Aromatic
C20	C6	doub	1.40Å	1.40Å	Aromatic
N2	C5	sing	1.38Å	1.38Å
C5	N3	doub	1.29Å	1.31Å	Aromatic
C18	C17	sing	1.47Å	1.51Å
C18	O4	sing	1.35Å	1.25Å
C17	C16	sing	1.40Å	1.40Å	Aromatic
C6	N3	sing	1.34Å	1.39Å	Aromatic
C6	C7	sing	1.42Å	1.38Å	Aromatic
C16	C7	doub	1.36Å	1.38Å	Aromatic
C7	O2	sing	1.36Å	1.37Å
C8	O2	sing	1.43Å	1.43Å
C8	C9	sing	1.53Å	1.51Å
C8	C10	sing	1.51Å	1.51Å
C15	C10	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C14	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
O4	H16	sing	0.97Å	0.95Å
C19	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	122.9°	125.6°
C1	C2	C22	129.6°	125.5°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.5°
C2	C1	H13	109.5°	109.5°
N1	C2	C22	107.6°	108.9°
C2	N1	C3	109.9°	108.6°
C2	N1	H9	125.1°	125.7°
C2	C22	CL2	126.1°	126.1°
C2	C22	C21	108.4°	107.9°
N1	C3	C4	119.8°	126.2°
N1	C3	C21	106.5°	107.5°
C3	N1	H9	125.1°	125.7°
O1	C4	C3	120.6°	120.0°
O1	C4	N2	122.9°	120.1°
CL2	C22	C21	125.5°	126.0°
C22	C21	C3	107.7°	107.0°
C22	C21	CL1	123.8°	126.5°
C4	C3	C21	133.7°	126.2°
C3	C4	N2	116.5°	120.0°
C3	C21	CL1	128.6°	126.5°
C4	N2	C5	122.6°	119.9°
C4	N2	H10	118.7°	120.0°
C20	S1	C5	88.1°	90.4°
S1	C20	C19	128.6°	131.0°
S1	C20	C6	109.5°	108.4°
S1	C5	N2	121.3°	124.9°
S1	C5	N3	117.3°	110.4°
O3	C18	C17	118.5°	120.0°
O3	C18	O4	124.4°	119.9°
C20	C19	C17	118.9°	120.0°
C19	C20	C6	121.9°	120.6°
C20	C19	H17	120.6°	120.0°
C19	C17	C18	119.7°	120.1°
C19	C17	C16	119.1°	119.7°
C17	C19	H17	120.5°	119.9°
C20	C6	N3	115.9°	112.9°
C20	C6	C7	118.4°	118.6°
N2	C5	N3	121.3°	124.8°
C5	N2	H10	118.7°	120.1°
C5	N3	C6	109.0°	117.9°
C17	C18	O4	117.1°	120.0°
C18	C17	C16	121.1°	120.2°
C18	O4	H16	109.5°	117.0°
C17	C16	C7	121.3°	120.5°
C17	C16	H15	119.4°	119.7°
N3	C6	C7	125.7°	128.5°
C6	C7	C16	120.3°	120.7°
C6	C7	O2	118.2°	119.7°
C16	C7	O2	121.5°	119.6°
C7	C16	H15	119.4°	119.8°
C7	O2	C8	117.4°	117.0°
O2	C8	C9	106.2°	109.5°
O2	C8	C10	109.5°	109.5°
O2	C8	H3	109.2°	109.5°
C9	C8	C10	115.3°	109.4°
C9	C8	H3	108.2°	109.4°
C8	C9	H4	109.5°	109.5°
C8	C9	H5	109.4°	109.4°
C8	C9	H6	109.5°	109.4°
C8	C10	C15	119.6°	120.0°
C8	C10	C11	121.1°	120.0°
C10	C8	H3	108.3°	109.5°
C10	C15	C14	120.2°	120.0°
C15	C10	C11	119.2°	120.0°
C10	C15	H14	119.9°	120.0°
C15	C14	C13	120.1°	120.0°
C15	C14	H1	119.9°	120.0°
C14	C15	H14	119.9°	120.0°
C10	C11	C12	120.1°	120.1°
C10	C11	H2	119.9°	120.0°
C14	C13	C12	120.2°	120.0°
C13	C14	H1	119.9°	120.0°
C14	C13	H8	119.9°	120.0°
C11	C12	C13	120.2°	119.9°
C12	C11	H2	119.9°	119.9°
C11	C12	H7	119.9°	120.0°
C13	C12	H7	119.9°	120.0°
C12	C13	H8	119.9°	120.0°
H4	C9	H5	109.5°	109.5°
H4	C9	H6	109.4°	109.5°
H5	C9	H6	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C22	179.3°	180.0°
C1	C2	N1	C3	178.6°	180.0°
C1	C2	C22	CL2	1.4°	0.1°
C1	C2	C22	C21	179.1°	179.8°
C1	C2	N1	H9	1.4°	0.3°
C2	C1	H11	H12	120.0°	120.1°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
C2	N1	C3	H9	180.0°	179.7°
N1	C2	C22	CL2	179.4°	180.0°
N1	C2	C22	C21	0.1°	0.2°
C2	N1	C3	C4	178.7°	179.8°
C2	N1	C3	C21	0.9°	0.2°
N1	C2	C1	H11	90.4°	90.0°
N1	C2	C1	H12	149.6°	150.0°
N1	C2	C1	H13	29.6°	30.0°
C22	C2	N1	C3	0.6°	0.0°
C2	C22	CL2	C21	179.4°	179.8°
C2	C22	C21	C3	0.5°	0.3°
C2	C22	C21	CL1	179.1°	180.0°
C22	C2	N1	H9	179.3°	179.7°
C22	C2	C1	H11	90.5°	90.0°
C22	C2	C1	H12	29.5°	30.1°
C22	C2	C1	H13	149.5°	150.0°
N1	C3	C4	O1	11.9°	179.7°
N1	C3	C21	C22	0.8°	0.3°
N1	C3	C4	C21	177.0°	180.0°
N1	C3	C4	N2	169.9°	0.0°
N1	C3	C21	CL1	179.3°	180.0°
O1	C4	C3	N2	178.2°	179.7°
O1	C4	C3	C21	165.1°	0.3°
O1	C4	N2	C5	14.0°	0.3°
O1	C4	N2	H10	166.0°	179.7°
CL2	C22	C21	C3	180.0°	179.8°
CL2	C22	C21	CL1	1.4°	0.2°
C22	C21	C3	C4	178.2°	179.7°
C22	C21	C3	CL1	178.5°	179.7°
C4	C3	C21	CL1	3.3°	0.0°
C3	C4	N2	C5	164.1°	180.0°
C4	C3	N1	H9	1.3°	0.1°
C3	C4	N2	H10	15.9°	0.0°
C21	C3	C4	N2	13.1°	180.0°
C21	C3	N1	H9	179.1°	179.9°
C4	N2	C5	S1	2.6°	0.4°
C4	N2	C5	H10	180.0°	179.9°
C4	N2	C5	N3	175.1°	180.0°
S1	C20	C19	C6	179.5°	178.9°
S1	C20	C19	C17	179.5°	179.8°
C20	S1	C5	N2	178.6°	179.7°
C20	S1	C5	N3	3.6°	0.0°
S1	C20	C6	N3	2.5°	0.4°
S1	C20	C6	C7	179.0°	180.0°
S1	C20	C19	H17	0.5°	1.1°
C5	S1	C20	C19	176.4°	179.2°
C5	S1	C20	C6	3.2°	0.2°
S1	C5	N2	N3	177.7°	179.7°
S1	C5	N3	C6	2.8°	0.3°
S1	C5	N2	H10	177.4°	179.7°
O3	C18	C17	C19	7.6°	180.0°
O3	C18	C17	O4	179.7°	180.0°
O3	C18	C17	C16	172.5°	0.0°
O3	C18	O4	H16	0.0°	0.0°
C20	C19	C17	H17	180.0°	179.1°
C20	C19	C17	C18	178.9°	179.5°
C20	C19	C17	C16	1.1°	0.5°
C19	C20	C6	N3	177.1°	179.5°
C19	C20	C6	C7	1.4°	0.9°
C17	C19	C20	C6	1.0°	0.9°
C19	C17	C18	C16	179.9°	180.0°
C19	C17	C18	O4	172.8°	0.0°
C19	C17	C16	C7	1.6°	0.0°
C19	C17	C16	H15	178.4°	179.9°
C20	C6	N3	C5	0.1°	0.4°
C20	C6	N3	C7	178.3°	179.5°
C20	C6	C7	C16	1.8°	0.5°
C20	C6	C7	O2	179.8°	179.5°
C6	C20	C19	H17	179.0°	180.0°
N2	C5	N3	C6	179.5°	180.0°
C5	N3	C6	C7	178.3°	180.0°
N3	C5	N2	H10	4.9°	0.1°
C18	C17	C16	C7	178.3°	180.0°
C18	C17	C16	H15	1.6°	0.1°
C17	C18	O4	H16	179.6°	180.0°
C18	C17	C19	H17	1.1°	0.4°
O4	C18	C17	C16	7.2°	180.0°
C17	C16	C7	C6	2.0°	0.0°
C17	C16	C7	H15	180.0°	179.9°
C17	C16	C7	O2	179.9°	180.0°
C16	C17	C19	H17	178.9°	179.6°
N3	C6	C7	C16	176.5°	180.0°
N3	C6	C7	O2	1.5°	0.0°
C6	C7	C16	O2	177.9°	180.0°
C6	C7	O2	C8	81.8°	174.6°
C6	C7	C16	H15	178.0°	180.0°
C16	C7	O2	C8	96.1°	5.4°
C7	O2	C8	C9	83.3°	84.5°
C7	O2	C8	C10	151.6°	155.5°
C7	O2	C8	H3	33.2°	35.5°
O2	C7	C16	H15	0.2°	0.0°
O2	C8	C9	C10	121.5°	120.0°
O2	C8	C9	H3	117.1°	120.0°
O2	C8	C10	H3	119.0°	120.0°
O2	C8	C10	C15	83.6°	34.9°
O2	C8	C10	C11	97.8°	145.0°
O2	C8	C9	H4	180.0°	180.0°
O2	C8	C9	H5	60.0°	60.0°
O2	C8	C9	H6	60.0°	60.0°
C9	C8	C10	H3	121.3°	119.9°
C9	C8	C10	C15	156.6°	85.1°
C9	C8	C10	C11	21.9°	95.0°
C8	C9	H4	H5	120.0°	120.0°
C8	C9	H4	H6	120.0°	119.9°
C8	C9	H5	H6	120.0°	119.9°
C8	C10	C15	C11	178.6°	179.9°
C8	C10	C15	C14	178.2°	180.0°
C8	C10	C11	C12	179.0°	179.8°
C8	C10	C11	H2	1.1°	0.2°
C10	C8	C9	H4	58.5°	60.0°
C10	C8	C9	H5	178.5°	180.0°
C10	C8	C9	H6	61.5°	60.0°
C8	C10	C15	H14	1.8°	0.1°
C10	C15	C14	H14	180.0°	180.0°
C10	C15	C14	C13	1.1°	0.0°
C15	C10	C11	C12	0.4°	0.3°
C10	C15	C14	H1	178.9°	179.8°
C15	C10	C11	H2	179.6°	179.7°
C15	C10	C8	H3	35.3°	155.0°
C14	C15	C10	C11	0.3°	0.0°
C15	C14	C13	H1	180.0°	179.7°
C15	C14	C13	C12	1.1°	0.3°
C15	C14	C13	H8	178.9°	179.7°
C10	C11	C12	H2	180.0°	180.0°
C10	C11	C12	C13	0.4°	0.6°
C11	C10	C8	H3	143.2°	25.0°
C10	C11	C12	H7	179.6°	180.0°
C11	C10	C15	H14	179.7°	180.0°
C14	C13	C12	C11	0.3°	0.6°
C14	C13	C12	H8	180.0°	180.0°
C14	C13	C12	H7	179.7°	180.0°
C13	C14	C15	H14	178.9°	180.0°
C11	C12	C13	H7	180.0°	179.5°
C11	C12	C13	H8	179.7°	179.5°
C12	C13	C14	H1	179.0°	180.0°
C13	C12	C11	H2	179.6°	179.4°
H1	C14	C13	H8	1.1°	0.0°
H1	C14	C15	H14	1.1°	0.3°
H2	C11	C12	H7	0.4°	0.1°
H3	C8	C9	H4	62.9°	60.0°
H3	C8	C9	H5	57.2°	60.0°
H3	C8	C9	H6	177.1°	180.0°
H4	C9	H5	H6	120.0°	120.0°
H7	C12	C13	H8	0.3°	0.0°
H11	C1	H12	H13	120.0°	120.0°

Release date:	2022-09-28
Definition date:	2021-09-21
Last modified:	2022-09-23
Release status:	REL
Processing site:	PDBE
Derived from:	7PQM