O88

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.36Å	1.35Å
C	C1	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.44Å	Aromatic
C3	S	sing	1.76Å	1.68Å
O1	S	doub	1.42Å	1.42Å
N	S	sing	1.66Å	1.61Å
C4	N	sing	1.46Å	1.46Å
C5	C4	sing	1.51Å	1.52Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.42Å	Aromatic
C7	C8	doub	1.38Å	1.39Å	Aromatic
S1	C8	sing	1.76Å	1.68Å
C9	S1	sing	1.76Å	1.67Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.41Å	Aromatic
O2	C12	sing	1.36Å	1.35Å
C12	C13	sing	1.39Å	1.42Å	Aromatic
O3	C13	sing	1.36Å	1.33Å
C13	C14	doub	1.38Å	1.37Å	Aromatic
C14	C9	sing	1.38Å	1.38Å	Aromatic
O4	S1	doub	1.42Å	1.42Å
O5	S1	doub	1.42Å	1.40Å
C8	C15	sing	1.38Å	1.36Å	Aromatic
C15	C16	doub	1.38Å	1.37Å	Aromatic
C16	C5	sing	1.38Å	1.35Å	Aromatic
S	O6	doub	1.42Å	1.41Å
C17	C3	sing	1.38Å	1.37Å	Aromatic
C18	C17	doub	1.39Å	1.38Å	Aromatic
C	C18	sing	1.39Å	1.41Å	Aromatic
O7	C18	sing	1.36Å	1.36Å
C17	H15	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
O3	H11	sing	0.97Å	0.95Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
O2	H10	sing	0.97Å	0.95Å
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
O7	H16	sing	0.97Å	0.95Å
O	H	sing	0.97Å	0.95Å
N	H3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	118.4°	120.0°
O	C	C18	122.5°	120.1°
C	O	H	109.5°	114.0°
C	C1	C2	117.3°	119.9°
C1	C	C18	119.1°	119.9°
C	C1	H1	121.4°	120.0°
C1	C2	C3	123.4°	120.2°
C1	C2	H2	118.3°	119.9°
C2	C1	H1	121.3°	120.0°
C2	C3	S	122.5°	119.9°
C2	C3	C17	117.7°	120.1°
C3	C2	H2	118.3°	119.9°
C3	S	O1	107.3°	106.4°
C3	S	N	104.3°	107.2°
C3	S	O6	110.0°	106.4°
S	C3	C17	119.8°	119.9°
O1	S	N	110.3°	106.4°
O1	S	O6	123.5°	123.2°
S	N	C4	121.6°	120.0°
N	S	O6	99.8°	106.4°
S	N	H3	106.3°	120.0°
N	C4	C5	117.0°	109.4°
N	C4	H4	107.6°	109.5°
N	C4	H5	107.5°	109.5°
C4	N	H3	106.4°	120.0°
C4	C5	C6	128.6°	120.0°
C4	C5	C16	112.9°	120.0°
C5	C4	H4	107.6°	109.5°
C5	C4	H5	107.6°	109.4°
C5	C6	C7	118.9°	120.0°
C6	C5	C16	118.4°	120.0°
C5	C6	H6	120.5°	120.0°
C6	C7	C8	121.5°	120.0°
C6	C7	H7	119.3°	120.0°
C7	C6	H6	120.5°	120.0°
C7	C8	S1	124.5°	120.0°
C7	C8	C15	116.2°	120.0°
C8	C7	H7	119.3°	120.0°
C8	S1	C9	102.3°	107.2°
C8	S1	O4	107.4°	106.4°
C8	S1	O5	109.3°	106.5°
S1	C8	C15	119.2°	119.9°
S1	C9	C10	124.1°	119.9°
S1	C9	C14	117.8°	119.9°
C9	S1	O4	108.3°	106.4°
C9	S1	O5	109.6°	106.4°
C9	C10	C11	122.9°	120.1°
C10	C9	C14	118.2°	120.2°
C9	C10	H8	118.5°	119.9°
C10	C11	C12	117.9°	120.0°
C11	C10	H8	118.6°	119.9°
C10	C11	H9	121.0°	120.0°
C11	C12	O2	117.1°	120.1°
C11	C12	C13	118.7°	119.8°
C12	C11	H9	121.1°	120.0°
O2	C12	C13	124.2°	120.0°
C12	O2	H10	109.5°	114.0°
C12	C13	O3	116.1°	120.1°
C12	C13	C14	121.7°	119.8°
O3	C13	C14	122.1°	120.1°
C13	O3	H11	109.5°	114.0°
C13	C14	C9	120.6°	120.0°
C13	C14	H12	119.7°	120.0°
C9	C14	H12	119.7°	120.0°
O4	S1	O5	118.7°	123.1°
C8	C15	C16	123.3°	120.0°
C8	C15	H13	118.4°	120.0°
C15	C16	C5	121.7°	120.0°
C15	C16	H14	119.2°	120.0°
C16	C15	H13	118.4°	120.0°
C5	C16	H14	119.2°	120.0°
C3	C17	C18	119.7°	120.0°
C3	C17	H15	120.1°	120.0°
C17	C18	C	122.8°	119.8°
C17	C18	O7	120.0°	120.1°
C18	C17	H15	120.2°	119.9°
C	C18	O7	117.0°	120.1°
C18	O7	H16	109.5°	114.0°
H4	C4	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C18	178.0°	179.8°
O	C	C1	C2	177.5°	179.9°
O	C	C18	C17	177.7°	179.8°
O	C	C18	O7	1.4°	0.2°
O	C	C1	H1	2.5°	0.5°
C	C1	C2	H1	180.0°	179.4°
C	C1	C2	C3	0.3°	0.6°
C1	C	C18	C17	0.2°	0.0°
C1	C	C18	O7	176.5°	180.0°
C	C1	C2	H2	179.7°	179.9°
C1	C	O	H	180.0°	90.0°
C1	C2	C3	H2	180.0°	179.4°
C1	C2	C3	S	179.3°	179.4°
C1	C2	C3	C17	0.1°	0.6°
C2	C1	C	C18	0.4°	0.3°
C2	C3	S	C17	179.2°	180.0°
C2	C3	S	O1	163.8°	156.5°
C2	C3	S	N	79.1°	90.0°
C2	C3	S	O6	27.1°	23.5°
C2	C3	C17	C18	0.3°	0.3°
C2	C3	C17	H15	179.7°	180.0°
C3	C2	C1	H1	179.7°	180.0°
C3	S	O1	N	113.0°	114.1°
C3	S	O1	O6	129.4°	122.9°
C3	S	N	O6	113.7°	113.5°
C3	S	N	C4	91.7°	65.0°
S	C3	C17	C18	179.5°	179.7°
S	C3	C17	H15	0.5°	0.0°
S	C3	C2	H2	0.8°	0.0°
C3	S	N	H3	146.6°	115.0°
O1	S	N	O6	131.4°	133.0°
O1	S	N	C4	23.2°	178.5°
O1	S	C3	C17	17.0°	23.5°
O1	S	N	H3	98.5°	1.5°
S	N	C4	H3	121.7°	180.0°
S	N	C4	C5	177.8°	165.0°
N	S	C3	C17	100.0°	90.0°
S	N	C4	H4	56.7°	45.0°
S	N	C4	H5	61.1°	75.0°
N	C4	C5	H4	121.1°	120.0°
N	C4	C5	H5	121.1°	120.0°
N	C4	C5	C6	18.1°	90.3°
N	C4	C5	C16	164.4°	90.0°
C4	N	S	O6	154.6°	48.5°
N	C4	H4	H5	116.6°	120.0°
C4	C5	C6	C16	177.4°	179.6°
C4	C5	C6	C7	176.4°	179.7°
C4	C5	C16	C15	177.0°	179.7°
C4	C5	C16	H14	3.0°	0.1°
C4	C5	C6	H6	3.7°	0.4°
C5	C4	H4	H5	116.6°	120.0°
C5	C4	N	H3	60.5°	15.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.4°	0.0°
C6	C5	C16	C15	0.8°	0.1°
C6	C5	C16	H14	179.2°	179.7°
C5	C6	C7	H7	179.7°	179.9°
C6	C5	C4	H4	102.9°	29.6°
C6	C5	C4	H5	139.2°	149.7°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	S1	176.2°	180.0°
C6	C7	C8	C15	1.9°	0.0°
C7	C6	C5	C16	1.0°	0.1°
C7	C8	S1	C15	178.0°	180.0°
C7	C8	S1	C9	88.0°	90.0°
C7	C8	S1	O4	158.1°	23.5°
C7	C8	S1	O5	28.1°	156.4°
C7	C8	C15	C16	2.1°	0.0°
C7	C8	C15	H13	177.9°	179.9°
C8	C7	C6	H6	179.7°	179.9°
C8	S1	C9	O4	113.2°	113.5°
C8	S1	C9	O5	115.9°	113.6°
C8	S1	C9	C10	93.3°	90.3°
C8	S1	C9	C14	87.2°	89.9°
C8	S1	O4	O5	124.4°	123.0°
S1	C8	C15	C16	176.0°	180.0°
S1	C8	C15	H13	4.0°	0.1°
S1	C8	C7	H7	3.8°	0.1°
S1	C9	C10	C14	179.5°	179.8°
S1	C9	C10	C11	179.8°	179.8°
S1	C9	C14	C13	178.9°	179.7°
C9	S1	O4	O5	125.7°	122.9°
C9	S1	C8	C15	94.0°	90.0°
S1	C9	C14	H12	1.1°	0.1°
S1	C9	C10	H8	0.2°	0.2°
C9	C10	C11	H8	180.0°	179.9°
C9	C10	C11	C12	0.8°	0.0°
C10	C9	C14	C13	0.6°	0.1°
C10	C9	S1	O4	153.5°	156.2°
C10	C9	S1	O5	22.6°	23.3°
C10	C9	C14	H12	179.4°	179.7°
C9	C10	C11	H9	179.2°	180.0°
C10	C11	C12	H9	180.0°	179.9°
C10	C11	C12	O2	178.8°	180.0°
C10	C11	C12	C13	0.4°	0.0°
C11	C10	C9	C14	0.7°	0.0°
C11	C12	O2	C13	179.2°	180.0°
C11	C12	C13	O3	174.9°	180.0°
C11	C12	C13	C14	1.8°	0.0°
C12	C11	C10	H8	179.2°	179.9°
C11	C12	O2	H10	180.0°	90.0°
O2	C12	C13	O3	5.9°	0.1°
O2	C12	C13	C14	177.3°	180.0°
O2	C12	C11	H9	1.2°	0.1°
C12	C13	O3	C14	176.8°	180.0°
C12	C13	C14	C9	1.9°	0.0°
C12	C13	C14	H12	178.1°	179.7°
C12	C13	O3	H11	180.0°	89.9°
C13	C12	C11	H9	179.6°	180.0°
C13	C12	O2	H10	0.8°	90.0°
O3	C13	C14	C9	174.6°	179.9°
O3	C13	C14	H12	5.4°	0.3°
C13	C14	C9	H12	180.0°	179.7°
C14	C13	O3	H11	3.3°	90.0°
C14	C9	S1	O4	26.0°	23.6°
C14	C9	S1	O5	156.9°	156.5°
C14	C9	C10	H8	179.3°	180.0°
O4	S1	C8	C15	19.9°	156.5°
O5	S1	C8	C15	149.8°	23.6°
C8	C15	C16	H13	180.0°	179.9°
C8	C15	C16	C5	0.9°	0.0°
C8	C15	C16	H14	179.2°	179.8°
C15	C8	C7	H7	178.2°	179.9°
C15	C16	C5	H14	180.0°	179.8°
C5	C16	C15	H13	179.1°	180.0°
C16	C5	C6	H6	179.0°	180.0°
C16	C5	C4	H4	74.5°	150.0°
C16	C5	C4	H5	43.3°	29.9°
O6	S	C3	C17	153.7°	156.5°
O6	S	N	H3	32.9°	131.5°
C3	C17	C18	H15	180.0°	179.7°
C3	C17	C18	C	0.2°	0.0°
C3	C17	C18	O7	176.0°	180.0°
C17	C3	C2	H2	180.0°	179.9°
C17	C18	C	O7	176.3°	180.0°
C17	C18	O7	H16	180.0°	90.0°
C	C18	C17	H15	179.8°	179.7°
C18	C	C1	H1	179.6°	179.7°
C	C18	O7	H16	3.6°	89.9°
C18	C	O	H	2.1°	90.2°
O7	C18	C17	H15	4.0°	0.3°
H14	C16	C15	H13	0.9°	0.2°
H8	C10	C11	H9	0.8°	0.0°
H7	C7	C6	H6	0.3°	0.0°
H2	C2	C1	H1	0.3°	0.7°
H4	C4	N	H3	178.4°	135.0°
H5	C4	N	H3	60.6°	105.0°

Release date:	2023-04-12
Definition date:	2022-04-27
Last modified:	2023-04-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SMO