WWI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.36Å	1.36Å
C	C1	doub	1.39Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.40Å	Aromatic
C2	S	sing	1.76Å	1.67Å
C3	S	sing	1.76Å	1.66Å
C3	C4	doub	1.37Å	1.40Å	Aromatic
O1	C4	sing	1.36Å	1.36Å
C4	C5	sing	1.41Å	1.43Å	Aromatic
C5	C6	doub	1.40Å	1.42Å	Aromatic
C6	C7	sing	1.36Å	1.33Å	Aromatic
C7	C8	doub	1.39Å	1.43Å	Aromatic
S1	C8	sing	1.76Å	1.62Å
C9	S1	sing	1.76Å	1.68Å
C9	C10	doub	1.38Å	1.41Å	Aromatic
C10	C11	sing	1.39Å	1.41Å	Aromatic
O2	C11	sing	1.36Å	1.37Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.39Å	1.42Å	Aromatic
O3	C13	sing	1.36Å	1.36Å
C13	C14	doub	1.39Å	1.38Å	Aromatic
C14	C9	sing	1.38Å	1.40Å	Aromatic
O4	S1	doub	1.42Å	1.42Å
O5	S1	doub	1.42Å	1.45Å
C8	C15	sing	1.37Å	1.40Å	Aromatic
O6	C15	sing	1.36Å	1.33Å
C15	C16	doub	1.41Å	1.45Å	Aromatic
C5	C16	sing	1.42Å	1.39Å	Aromatic
C16	C17	sing	1.40Å	1.40Å	Aromatic
C17	C18	doub	1.36Å	1.34Å	Aromatic
C18	C3	sing	1.39Å	1.40Å	Aromatic
O7	S	doub	1.42Å	1.42Å
S	O8	doub	1.42Å	1.42Å
C19	C2	doub	1.38Å	1.40Å	Aromatic
C20	C19	sing	1.39Å	1.38Å	Aromatic
O9	C20	sing	1.36Å	1.36Å
C21	C20	doub	1.39Å	1.43Å	Aromatic
C	C21	sing	1.39Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
O3	H8	sing	0.97Å	0.95Å
C6	H3	sing	1.08Å	1.08Å
O9	H14	sing	0.97Å	0.95Å
C12	H7	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å
C21	H15	sing	1.08Å	1.08Å
O	H	sing	0.97Å	0.95Å
O1	H2	sing	0.97Å	0.95Å
O6	H10	sing	0.97Å	0.95Å
C7	H4	sing	1.08Å	1.08Å
O2	H6	sing	0.97Å	0.95Å
C10	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	114.1°	120.0°
O	C	C21	125.1°	120.0°
C	O	H	109.5°	114.0°
C	C1	C2	119.7°	120.0°
C1	C	C21	120.8°	119.9°
C	C1	H1	120.1°	120.0°
C1	C2	S	120.2°	120.0°
C1	C2	C19	121.0°	120.1°
C2	C1	H1	120.2°	120.0°
C2	S	C3	99.9°	107.2°
C2	S	O7	109.7°	106.4°
C2	S	O8	109.9°	106.4°
S	C2	C19	118.8°	119.9°
S	C3	C4	128.2°	119.5°
S	C3	C18	114.3°	119.6°
C3	S	O7	106.5°	106.4°
C3	S	O8	110.7°	106.4°
C3	C4	O1	118.2°	120.2°
C3	C4	C5	121.0°	119.5°
C4	C3	C18	117.5°	120.9°
O1	C4	C5	120.6°	120.2°
C4	O1	H2	109.5°	114.0°
C4	C5	C6	120.9°	121.2°
C4	C5	C16	118.1°	119.3°
C5	C6	C7	120.1°	119.7°
C6	C5	C16	121.0°	119.4°
C5	C6	H3	119.9°	120.1°
C6	C7	C8	122.5°	121.1°
C7	C6	H3	119.9°	120.1°
C6	C7	H4	118.7°	119.5°
C7	C8	S1	118.6°	119.6°
C7	C8	C15	117.7°	120.9°
C8	C7	H4	118.8°	119.4°
C8	S1	C9	104.2°	107.2°
C8	S1	O4	112.0°	106.4°
C8	S1	O5	101.7°	106.4°
S1	C8	C15	123.7°	119.5°
S1	C9	C10	122.4°	119.9°
S1	C9	C14	118.0°	120.0°
C9	S1	O4	108.6°	106.4°
C9	S1	O5	109.7°	106.4°
C9	C10	C11	119.7°	120.1°
C10	C9	C14	119.6°	120.1°
C9	C10	H5	120.1°	120.0°
C10	C11	O2	115.3°	120.0°
C10	C11	C12	120.9°	119.9°
C11	C10	H5	120.2°	120.0°
O2	C11	C12	123.8°	120.0°
C11	O2	H6	109.5°	114.0°
C11	C12	C13	118.2°	119.9°
C11	C12	H7	120.9°	120.1°
C12	C13	O3	117.3°	120.0°
C12	C13	C14	121.5°	119.9°
C13	C12	H7	120.9°	120.0°
O3	C13	C14	121.2°	120.0°
C13	O3	H8	109.5°	114.0°
C13	C14	C9	120.1°	120.1°
C13	C14	H9	119.9°	120.0°
C9	C14	H9	119.9°	119.9°
O4	S1	O5	119.5°	123.2°
C8	C15	O6	123.5°	120.2°
C8	C15	C16	121.1°	119.5°
O6	C15	C16	115.4°	120.2°
C15	O6	H10	109.5°	114.0°
C15	C16	C5	117.5°	119.3°
C15	C16	C17	122.1°	121.3°
C5	C16	C17	120.4°	119.4°
C16	C17	C18	120.0°	119.8°
C16	C17	H11	120.0°	120.1°
C17	C18	C3	123.0°	121.0°
C18	C17	H11	120.0°	120.1°
C17	C18	H12	118.5°	119.5°
C3	C18	H12	118.5°	119.4°
O7	S	O8	118.5°	123.1°
C2	C19	C20	118.9°	120.0°
C2	C19	H13	120.6°	120.0°
C19	C20	O9	122.8°	120.1°
C19	C20	C21	121.5°	119.9°
C20	C19	H13	120.6°	120.0°
O9	C20	C21	115.7°	120.0°
C20	O9	H14	109.5°	114.0°
C20	C21	C	118.2°	119.9°
C20	C21	H15	120.9°	120.0°
C	C21	H15	120.9°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C21	179.3°	179.4°
O	C	C1	C2	178.8°	180.0°
O	C	C21	C20	178.6°	180.0°
O	C	C1	H1	1.2°	0.4°
O	C	C21	H15	1.4°	0.2°
C	C1	C2	H1	180.0°	179.6°
C	C1	C2	S	178.5°	179.7°
C	C1	C2	C19	0.4°	0.3°
C1	C	C21	C20	0.6°	0.6°
C1	C	C21	H15	179.5°	179.6°
C1	C	O	H	180.0°	89.9°
C1	C2	S	C19	178.9°	179.9°
C1	C2	S	C3	85.1°	90.0°
C1	C2	S	O7	26.5°	23.5°
C1	C2	S	O8	158.4°	156.4°
C1	C2	C19	C20	0.4°	0.0°
C2	C1	C	C21	0.5°	0.6°
C1	C2	C19	H13	179.6°	180.0°
C2	S	C3	O7	114.1°	113.6°
C2	S	C3	O8	115.8°	113.6°
C2	S	C3	C4	81.4°	64.7°
C2	S	C3	C18	99.9°	115.0°
C2	S	O7	O8	127.3°	123.0°
S	C2	C19	C20	178.5°	179.9°
S	C2	C1	H1	1.5°	0.1°
S	C2	C19	H13	1.6°	0.0°
S	C3	C4	C18	178.6°	179.8°
S	C3	C4	O1	3.7°	0.2°
S	C3	C4	C5	179.1°	179.8°
S	C3	C18	C17	177.6°	179.9°
C3	S	O7	O8	125.5°	122.9°
C3	S	C2	C19	96.0°	90.0°
S	C3	C18	H12	2.4°	0.0°
C3	C4	O1	C5	175.3°	179.6°
C3	C4	C5	C6	178.6°	179.8°
C3	C4	C5	C16	2.5°	0.4°
C4	C3	C18	C17	1.2°	0.2°
C4	C3	S	O7	32.6°	48.8°
C4	C3	S	O8	162.7°	178.3°
C4	C3	C18	H12	178.8°	179.8°
C3	C4	O1	H2	12.2°	89.9°
O1	C4	C5	C6	6.1°	0.2°
O1	C4	C5	C16	172.8°	180.0°
O1	C4	C3	C18	174.9°	180.0°
C4	C5	C6	C16	178.9°	179.8°
C4	C5	C6	C7	176.5°	179.8°
C4	C5	C16	C15	175.9°	179.8°
C4	C5	C16	C17	2.9°	0.2°
C5	C4	C3	C18	0.5°	0.4°
C4	C5	C6	H3	3.5°	0.3°
C5	C4	O1	H2	163.1°	90.5°
C5	C6	C7	H3	180.0°	179.9°
C5	C6	C7	C8	0.1°	0.0°
C6	C5	C16	C15	3.0°	0.0°
C6	C5	C16	C17	178.2°	180.0°
C5	C6	C7	H4	179.8°	180.0°
C6	C7	C8	H4	180.0°	180.0°
C6	C7	C8	S1	176.9°	179.9°
C6	C7	C8	C15	1.4°	0.0°
C7	C6	C5	C16	2.4°	0.0°
C7	C8	S1	C15	178.2°	179.9°
C7	C8	S1	C9	73.5°	115.0°
C7	C8	S1	O4	169.3°	131.5°
C7	C8	S1	O5	40.5°	1.4°
C7	C8	C15	O6	178.5°	180.0°
C7	C8	C15	C16	0.7°	0.0°
C8	C7	C6	H3	179.9°	179.9°
C8	S1	C9	O4	119.5°	113.5°
C8	S1	C9	O5	108.2°	113.6°
C8	S1	C9	C10	91.6°	90.2°
C8	S1	C9	C14	90.6°	90.0°
C8	S1	O4	O5	118.7°	122.9°
S1	C8	C15	O6	0.3°	0.0°
S1	C8	C15	C16	177.5°	180.0°
S1	C8	C7	H4	3.1°	0.1°
S1	C9	C10	C14	177.7°	179.8°
S1	C9	C10	C11	177.2°	179.7°
S1	C9	C14	C13	177.2°	180.0°
C9	S1	O4	O5	126.8°	123.0°
C9	S1	C8	C15	104.7°	65.0°
S1	C9	C14	H9	2.8°	0.1°
S1	C9	C10	H5	2.9°	0.2°
C9	C10	C11	H5	180.0°	179.5°
C9	C10	C11	O2	178.4°	179.8°
C9	C10	C11	C12	0.4°	0.5°
C10	C9	C14	C13	0.6°	0.2°
C10	C9	S1	O4	148.8°	156.3°
C10	C9	S1	O5	16.6°	23.3°
C10	C9	C14	H9	179.4°	179.7°
C10	C11	O2	C12	178.8°	179.7°
C10	C11	C12	C13	0.3°	0.2°
C11	C10	C9	C14	0.6°	0.5°
C10	C11	C12	H7	179.7°	179.7°
C10	C11	O2	H6	180.0°	89.7°
O2	C11	C12	C13	178.4°	180.0°
O2	C11	C12	H7	1.6°	0.1°
O2	C11	C10	H5	1.6°	0.3°
C11	C12	C13	H7	180.0°	179.9°
C11	C12	C13	O3	177.5°	180.0°
C11	C12	C13	C14	0.4°	0.1°
C12	C11	O2	H6	1.2°	90.0°
C12	C11	C10	H5	179.6°	180.0°
C12	C13	O3	C14	177.9°	180.0°
C12	C13	C14	C9	0.6°	0.1°
C12	C13	O3	H8	180.0°	90.0°
C12	C13	C14	H9	179.5°	180.0°
O3	C13	C14	C9	177.3°	180.0°
O3	C13	C12	H7	2.5°	0.1°
O3	C13	C14	H9	2.7°	0.0°
C13	C14	C9	H9	180.0°	179.9°
C14	C13	O3	H8	2.1°	90.0°
C14	C13	C12	H7	179.6°	180.0°
C14	C9	S1	O4	29.0°	23.6°
C14	C9	S1	O5	161.2°	156.5°
C14	C9	C10	H5	179.4°	180.0°
O4	S1	C8	C15	12.5°	48.5°
O5	S1	C8	C15	141.3°	178.5°
C8	C15	O6	C16	177.9°	180.0°
C8	C15	C16	C5	1.4°	0.0°
C8	C15	C16	C17	179.8°	180.0°
C8	C15	O6	H10	5.9°	90.0°
C15	C8	C7	H4	178.6°	180.0°
O6	C15	C16	C5	176.6°	180.0°
O6	C15	C16	C17	2.2°	0.0°
C15	C16	C5	C17	178.8°	180.0°
C15	C16	C17	C18	177.4°	180.0°
C15	C16	C17	H11	2.6°	0.1°
C16	C15	O6	H10	176.2°	90.0°
C5	C16	C17	C18	1.3°	0.0°
C16	C5	C6	H3	177.6°	179.9°
C5	C16	C17	H11	178.7°	180.0°
C16	C17	C18	H11	180.0°	179.9°
C16	C17	C18	C3	0.8°	0.1°
C16	C17	C18	H12	179.2°	180.0°
C17	C18	C3	H12	180.0°	180.0°
C18	C3	S	O7	146.0°	131.4°
C18	C3	S	O8	15.9°	1.5°
C3	C18	C17	H11	179.2°	180.0°
O7	S	C2	C19	152.4°	156.4°
O8	S	C2	C19	20.4°	23.5°
C2	C19	C20	H13	180.0°	180.0°
C2	C19	C20	O9	176.5°	179.9°
C2	C19	C20	C21	0.5°	0.0°
C19	C2	C1	H1	179.6°	179.9°
C19	C20	O9	C21	177.2°	180.0°
C19	C20	C21	C	0.6°	0.2°
C19	C20	O9	H14	180.0°	89.9°
C19	C20	C21	H15	179.4°	180.0°
O9	C20	C21	C	176.6°	179.8°
O9	C20	C19	H13	3.5°	0.0°
O9	C20	C21	H15	3.4°	0.0°
C20	C21	C	H15	180.0°	179.8°
C21	C20	O9	H14	2.8°	90.1°
C21	C20	C19	H13	179.4°	180.0°
C21	C	C1	H1	179.5°	179.8°
C21	C	O	H	0.7°	89.5°
H3	C6	C7	H4	0.2°	0.1°
H11	C17	C18	H12	0.8°	0.0°

Release date:	2026-10-14
Definition date:	2023-05-19
Last modified:	2026-10-09
Release status:	REL
Processing site:	RCSB
Derived from:	7G2D