WSI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL27	C26	sing	1.74Å	1.75Å
C26	C28	doub	1.38Å	1.38Å	Aromatic
C26	C25	sing	1.38Å	1.38Å	Aromatic
C28	C29	sing	1.38Å	1.39Å	Aromatic
C25	C24	doub	1.38Å	1.39Å	Aromatic
C29	C23	doub	1.39Å	1.38Å	Aromatic
C24	C23	sing	1.39Å	1.38Å	Aromatic
C23	N22	sing	1.40Å	1.42Å
N22	C20	sing	1.35Å	1.38Å
O21	C20	doub	1.22Å	1.22Å
O1	C2	doub	1.21Å	1.26Å
C20	C18	sing	1.48Å	1.49Å
O3	C2	sing	1.35Å	1.27Å
C2	C4	sing	1.47Å	1.47Å
C18	C19	doub	1.40Å	1.38Å	Aromatic
C18	C17	sing	1.40Å	1.38Å	Aromatic
C19	C14	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.40Å	1.37Å	Aromatic
C4	C9	sing	1.40Å	1.37Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
N10	C9	sing	1.39Å	1.43Å
N10	S11	sing	1.66Å	1.71Å
O13	S11	doub	1.42Å	1.45Å
C14	S11	sing	1.76Å	1.78Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.39Å	1.38Å	Aromatic
S11	O12	doub	1.42Å	1.45Å
C16	C15	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.39Å	1.37Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C15	H1	sing	1.08Å	1.08Å
C16	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C19	H4	sing	1.08Å	1.08Å
C24	H5	sing	1.08Å	1.08Å
C25	H6	sing	1.08Å	1.08Å
C28	H7	sing	1.08Å	1.08Å
C29	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
N10	H13	sing	0.97Å	1.00Å
N22	H14	sing	0.97Å	1.00Å
O3	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL27	C26	C28	119.3°	119.9°
CL27	C26	C25	121.4°	119.9°
C28	C26	C25	119.3°	120.1°
C26	C28	C29	120.3°	120.1°
C26	C28	H7	119.8°	120.0°
C26	C25	C24	120.1°	120.1°
C26	C25	H6	120.0°	120.0°
C28	C29	C23	120.6°	119.9°
C29	C28	H7	119.8°	119.9°
C28	C29	H8	119.7°	120.1°
C25	C24	C23	120.6°	119.9°
C25	C24	H5	119.7°	120.0°
C24	C25	H6	119.9°	120.0°
C29	C23	C24	119.0°	119.9°
C29	C23	N22	119.4°	120.1°
C23	C29	H8	119.7°	120.0°
C24	C23	N22	121.5°	120.0°
C23	C24	H5	119.7°	120.1°
C23	N22	C20	118.1°	120.0°
C23	N22	H14	121.0°	120.0°
N22	C20	O21	122.2°	120.0°
N22	C20	C18	118.6°	120.0°
C20	N22	H14	120.9°	120.0°
O21	C20	C18	119.1°	120.0°
O1	C2	O3	127.3°	120.0°
O1	C2	C4	115.7°	120.0°
C20	C18	C19	122.1°	120.1°
C20	C18	C17	117.8°	120.2°
O3	C2	C4	117.1°	120.0°
C2	O3	H15	109.5°	117.0°
C2	C4	C5	121.5°	120.2°
C2	C4	C9	119.0°	120.3°
C19	C18	C17	120.1°	119.7°
C18	C19	C14	118.7°	119.8°
C18	C19	H4	120.6°	120.1°
C18	C17	C16	120.3°	119.9°
C18	C17	H3	119.8°	120.1°
C19	C14	S11	120.0°	119.9°
C19	C14	C15	122.0°	120.2°
C14	C19	H4	120.6°	120.1°
C5	C4	C9	119.6°	119.6°
C4	C5	C6	119.3°	119.9°
C4	C5	H9	120.4°	120.0°
C4	C9	N10	115.9°	120.1°
C4	C9	C8	121.5°	119.7°
C17	C16	C15	120.4°	120.1°
C17	C16	H2	119.8°	120.0°
C16	C17	H3	119.8°	120.0°
C5	C6	C7	121.0°	120.3°
C6	C5	H9	120.3°	120.0°
C5	C6	H10	119.5°	119.9°
C9	N10	S11	118.7°	120.0°
N10	C9	C8	122.6°	120.2°
C9	N10	H13	107.1°	120.0°
N10	S11	O13	105.7°	106.4°
N10	S11	C14	103.9°	107.2°
N10	S11	O12	115.2°	106.4°
S11	N10	H13	107.1°	120.0°
O13	S11	C14	105.5°	106.4°
O13	S11	O12	116.8°	123.2°
S11	C14	C15	118.0°	119.9°
C14	S11	O12	108.6°	106.4°
C14	C15	C16	118.4°	120.3°
C14	C15	H1	120.8°	119.9°
C9	C8	C7	118.9°	120.0°
C9	C8	H12	120.6°	120.0°
C16	C15	H1	120.8°	119.8°
C15	C16	H2	119.8°	119.9°
C6	C7	C8	119.8°	120.5°
C7	C6	H10	119.5°	119.8°
C6	C7	H11	120.1°	119.8°
C8	C7	H11	120.1°	119.8°
C7	C8	H12	120.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL27	C26	C28	C25	179.7°	179.8°
CL27	C26	C28	C29	179.8°	180.0°
CL27	C26	C25	C24	179.7°	179.7°
CL27	C26	C25	H6	0.3°	0.3°
CL27	C26	C28	H7	0.2°	0.2°
C26	C28	C29	H7	180.0°	179.7°
C28	C26	C25	C24	0.0°	0.1°
C26	C28	C29	C23	0.5°	0.6°
C28	C26	C25	H6	180.0°	180.0°
C26	C28	C29	H8	179.5°	180.0°
C25	C26	C28	C29	0.1°	0.2°
C26	C25	C24	H6	180.0°	180.0°
C26	C25	C24	C23	0.2°	0.0°
C26	C25	C24	H5	179.7°	179.9°
C25	C26	C28	H7	179.9°	180.0°
C28	C29	C23	H8	180.0°	179.4°
C28	C29	C23	C24	0.7°	0.6°
C28	C29	C23	N22	179.9°	179.7°
C25	C24	C23	C29	0.6°	0.3°
C25	C24	C23	H5	180.0°	180.0°
C25	C24	C23	N22	179.9°	180.0°
C29	C23	C24	N22	179.4°	179.7°
C29	C23	N22	C20	122.9°	145.1°
C29	C23	C24	H5	179.4°	179.7°
C23	C29	C28	H7	179.5°	179.7°
C29	C23	N22	H14	57.1°	34.9°
C24	C23	N22	C20	56.4°	35.1°
C23	C24	C25	H6	179.8°	180.0°
C24	C23	C29	H8	179.3°	180.0°
C24	C23	N22	H14	123.5°	144.8°
C23	N22	C20	H14	180.0°	180.0°
C23	N22	C20	O21	8.6°	4.6°
C23	N22	C20	C18	171.2°	175.4°
N22	C23	C24	H5	0.0°	0.0°
N22	C23	C29	H8	0.1°	0.3°
N22	C20	O21	C18	179.8°	180.0°
N22	C20	C18	C19	46.1°	180.0°
N22	C20	C18	C17	135.4°	0.5°
O21	C20	C18	C19	133.8°	0.0°
O21	C20	C18	C17	44.7°	179.5°
O21	C20	N22	H14	171.3°	175.3°
O1	C2	O3	C4	178.7°	180.0°
O1	C2	C4	C5	1.6°	180.0°
O1	C2	C4	C9	178.6°	0.3°
O1	C2	O3	H15	0.0°	0.0°
C20	C18	C19	C17	178.5°	179.5°
C20	C18	C19	C14	179.2°	179.9°
C20	C18	C17	C16	179.8°	179.8°
C20	C18	C17	H3	0.2°	0.2°
C20	C18	C19	H4	0.8°	0.6°
C18	C20	N22	H14	8.8°	4.6°
O3	C2	C4	C5	177.2°	0.0°
O3	C2	C4	C9	2.5°	179.7°
C2	C4	C5	C9	179.8°	179.7°
C2	C4	C5	C6	179.8°	180.0°
C2	C4	C9	N10	0.1°	0.0°
C2	C4	C9	C8	179.6°	179.7°
C2	C4	C5	H9	0.2°	0.1°
C4	C2	O3	H15	178.7°	180.0°
C18	C19	C14	H4	180.0°	179.4°
C19	C18	C17	C16	1.3°	0.2°
C18	C19	C14	S11	179.4°	179.7°
C18	C19	C14	C15	0.0°	0.6°
C19	C18	C17	H3	178.7°	179.7°
C17	C18	C19	C14	0.7°	0.6°
C18	C17	C16	H3	180.0°	180.0°
C18	C17	C16	C15	1.1°	0.0°
C18	C17	C16	H2	178.9°	180.0°
C17	C18	C19	H4	179.3°	179.9°
C19	C14	S11	N10	75.2°	90.3°
C19	C14	S11	O13	35.7°	156.2°
C19	C14	S11	C15	179.4°	179.7°
C19	C14	S11	O12	161.7°	23.2°
C19	C14	C15	C16	0.1°	0.3°
C19	C14	C15	H1	179.9°	179.7°
C4	C5	C6	H9	180.0°	180.0°
C5	C4	C9	N10	179.9°	179.7°
C5	C4	C9	C8	0.2°	0.6°
C4	C5	C6	C7	0.2°	0.0°
C4	C5	C6	H10	179.8°	179.9°
C9	C4	C5	C6	0.0°	0.2°
C4	C9	N10	C8	179.7°	179.7°
C4	C9	N10	S11	155.3°	144.5°
C4	C9	C8	C7	0.1°	0.6°
C9	C4	C5	H9	179.9°	179.8°
C4	C9	C8	H12	179.9°	179.8°
C4	C9	N10	H13	83.4°	35.5°
C17	C16	C15	C14	0.4°	0.0°
C17	C16	C15	H2	180.0°	180.0°
C17	C16	C15	H1	179.6°	180.0°
C5	C6	C7	H10	180.0°	179.9°
C5	C6	C7	C8	0.3°	0.0°
C5	C6	C7	H11	179.8°	179.9°
C9	N10	S11	H13	121.3°	180.0°
C9	N10	S11	O13	176.1°	173.8°
C9	N10	S11	C14	73.1°	60.3°
C9	N10	S11	O12	45.5°	53.2°
N10	C9	C8	C7	179.9°	179.7°
N10	C9	C8	H12	0.1°	0.0°
N10	S11	O13	C14	109.7°	114.1°
N10	S11	O13	O12	129.6°	122.9°
N10	S11	C14	O12	123.0°	113.5°
N10	S11	C14	C15	105.4°	90.0°
S11	N10	C9	C8	24.9°	35.7°
O13	S11	C14	O12	126.0°	133.0°
O13	S11	C14	C15	143.7°	23.5°
O13	S11	N10	H13	54.8°	6.2°
S11	C14	C15	C16	179.3°	180.0°
S11	C14	C15	H1	0.7°	0.0°
S11	C14	C19	H4	0.6°	0.4°
C14	S11	N10	H13	165.6°	119.7°
C15	C14	S11	O12	17.7°	156.5°
C14	C15	C16	H1	180.0°	180.0°
C14	C15	C16	H2	179.6°	180.0°
C15	C14	C19	H4	180.0°	180.0°
C9	C8	C7	C6	0.1°	0.3°
C9	C8	C7	H12	180.0°	179.7°
C9	C8	C7	H11	180.0°	179.8°
C8	C9	N10	H13	96.4°	144.2°
O12	S11	N10	H13	75.8°	126.7°
C15	C16	C17	H3	178.9°	180.0°
C6	C7	C8	H11	180.0°	179.9°
C7	C6	C5	H9	179.7°	179.9°
C6	C7	C8	H12	179.9°	180.0°
C8	C7	C6	H10	179.7°	179.9°
H1	C15	C16	H2	0.5°	0.0°
H2	C16	C17	H3	1.1°	0.0°
H5	C24	C25	H6	0.2°	0.1°
H7	C28	C29	H8	0.4°	0.3°
H9	C5	C6	H10	0.3°	0.0°
H10	C6	C7	H11	0.2°	0.0°
H11	C7	C8	H12	0.0°	0.1°

Release date:	2024-03-06
Definition date:	2023-05-17
Last modified:	2024-03-01
Release status:	REL
Processing site:	PDBE
Derived from:	8P3E