68T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	O6	sing	1.43Å	1.41Å
C22	C21	sing	1.47Å	1.46Å
C21	C20	trip	1.17Å	1.19Å
C20	C19	sing	1.43Å	1.42Å
C19	C18	doub	1.36Å	1.36Å	Aromatic
C19	S1	sing	1.76Å	1.72Å	Aromatic
C18	C17	sing	1.37Å	1.40Å	Aromatic
C17	C16	doub	1.36Å	1.38Å	Aromatic
S1	C16	sing	1.76Å	1.73Å	Aromatic
C16	C15	sing	1.48Å	1.48Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C15	C1	sing	1.40Å	1.41Å	Aromatic
O	C1	sing	1.36Å	1.37Å
O	C	sing	1.43Å	1.43Å
C14	C5	sing	1.40Å	1.39Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.47Å	1.49Å
C5	C3	doub	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
N	C6	sing	1.35Å	1.38Å
N	S	sing	1.66Å	1.63Å
C6	O5	doub	1.22Å	1.23Å
O2	S	doub	1.42Å	1.43Å
O4	S	doub	1.42Å	1.43Å
C3	O1	sing	1.36Å	1.37Å
S	C7	sing	1.76Å	1.76Å
O1	C4	sing	1.43Å	1.43Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	C13	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C10	O3	sing	1.43Å	1.43Å
C9	O3	sing	1.36Å	1.38Å
C9	C11	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.09Å	1.10Å
C22	H9	sing	1.09Å	1.10Å
N	H10	sing	0.97Å	1.00Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.08Å	1.08Å
C4	H15	sing	1.09Å	1.10Å
C4	H16	sing	1.09Å	1.10Å
C4	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å
O6	H21	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O6	C22	C21	111.6°	109.5°
O6	C22	H8	108.9°	109.5°
O6	C22	H9	108.9°	109.5°
C22	O6	H21	109.5°	114.1°
C22	C21	C20	176.1°	180.0°
C21	C22	H8	108.9°	109.5°
C21	C22	H9	108.9°	109.4°
C21	C20	C19	172.1°	179.9°
C20	C19	C18	130.2°	125.2°
C20	C19	S1	118.4°	125.1°
C18	C19	S1	111.3°	109.7°
C19	C18	C17	113.2°	114.7°
C19	C18	H7	123.4°	122.6°
C19	S1	C16	91.7°	91.2°
C18	C17	C16	113.4°	114.7°
C18	C17	H6	123.3°	122.6°
C17	C18	H7	123.4°	122.7°
C17	C16	S1	110.4°	109.8°
C17	C16	C15	128.2°	125.1°
C16	C17	H6	123.3°	122.7°
S1	C16	C15	121.4°	125.1°
C16	C15	C14	118.4°	120.0°
C16	C15	C1	123.7°	120.1°
C14	C15	C1	117.8°	119.9°
C15	C14	C5	122.1°	119.8°
C15	C14	H5	119.0°	120.1°
C15	C1	O	116.1°	119.9°
C15	C1	C2	120.6°	120.1°
C1	O	C	118.1°	117.0°
O	C1	C2	123.2°	120.0°
O	C	H18	109.5°	109.5°
O	C	H19	109.5°	109.5°
O	C	H20	109.4°	109.5°
C14	C5	C6	115.2°	120.1°
C14	C5	C3	118.7°	119.8°
C5	C14	H5	119.0°	120.1°
C1	C2	C3	120.4°	120.2°
C1	C2	H1	119.8°	119.8°
C6	C5	C3	126.0°	120.1°
C5	C6	N	115.8°	120.0°
C5	C6	O5	122.5°	120.0°
C5	C3	C2	120.3°	120.1°
C5	C3	O1	115.5°	119.9°
C2	C3	O1	124.2°	120.0°
C3	C2	H1	119.8°	119.9°
C6	N	S	123.3°	120.0°
N	C6	O5	121.7°	120.0°
C6	N	H10	118.4°	120.0°
N	S	O2	105.6°	106.4°
N	S	O4	108.1°	106.4°
N	S	C7	104.7°	107.3°
S	N	H10	118.4°	120.0°
O2	S	O4	120.0°	123.1°
O2	S	C7	109.0°	106.4°
O4	S	C7	108.3°	106.4°
C3	O1	C4	118.2°	117.0°
S	C7	C8	118.8°	120.0°
S	C7	C13	120.4°	119.9°
O1	C4	H15	109.5°	109.5°
O1	C4	H16	109.5°	109.5°
O1	C4	H17	109.5°	109.4°
C8	C7	C13	120.7°	120.0°
C7	C8	C9	119.8°	120.0°
C7	C8	H14	120.1°	120.0°
C7	C13	C12	119.0°	120.1°
C7	C13	H4	120.5°	120.0°
C8	C9	O3	121.7°	120.0°
C8	C9	C11	120.3°	119.9°
C9	C8	H14	120.1°	120.0°
C13	C12	C11	120.8°	120.0°
C13	C12	H3	119.6°	120.0°
C12	C13	H4	120.5°	119.9°
C10	O3	C9	118.7°	117.0°
O3	C10	H11	109.5°	109.5°
O3	C10	H12	109.5°	109.5°
O3	C10	H13	109.5°	109.5°
O3	C9	C11	118.0°	120.1°
C9	C11	C12	119.4°	120.0°
C9	C11	H2	120.3°	120.0°
C12	C11	H2	120.3°	120.0°
C11	C12	H3	119.6°	120.0°
H8	C22	H9	109.5°	109.5°
H11	C10	H12	109.5°	109.5°
H11	C10	H13	109.5°	109.4°
H12	C10	H13	109.4°	109.5°
H15	C4	H16	109.5°	109.5°
H15	C4	H17	109.4°	109.5°
H16	C4	H17	109.5°	109.5°
H18	C	H19	109.4°	109.5°
H18	C	H20	109.5°	109.4°
H19	C	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O6	C22	C21	H8	120.3°	120.0°
O6	C22	C21	H9	120.3°	120.0°
O6	C22	C21	C20	92.0°	35.8°
O6	C22	H8	H9	119.0°	120.0°
C22	C21	C20	C19	21.0°	172.3°
C21	C22	H8	H9	119.0°	120.0°
C21	C22	O6	H21	180.0°	180.0°
C21	C20	C19	C18	167.4°	43.5°
C21	C20	C19	S1	8.8°	136.8°
C20	C21	C22	H8	147.7°	155.8°
C20	C21	C22	H9	28.3°	84.2°
C20	C19	C18	S1	176.4°	179.7°
C20	C19	C18	C17	175.2°	180.0°
C20	C19	S1	C16	175.9°	179.9°
C20	C19	C18	H7	4.8°	0.0°
C19	C18	C17	H7	180.0°	180.0°
C19	C18	C17	C16	0.7°	0.0°
C18	C19	S1	C16	1.0°	0.4°
C19	C18	C17	H6	179.3°	180.0°
S1	C19	C18	C17	1.2°	0.3°
C19	S1	C16	C17	0.6°	0.4°
C19	S1	C16	C15	179.6°	179.9°
S1	C19	C18	H7	178.8°	179.7°
C18	C17	C16	H6	180.0°	180.0°
C18	C17	C16	S1	0.1°	0.3°
C18	C17	C16	C15	178.9°	180.0°
C17	C16	S1	C15	178.9°	179.7°
C17	C16	C15	C14	30.4°	50.0°
C17	C16	C15	C1	149.2°	130.0°
C16	C17	C18	H7	179.3°	180.0°
S1	C16	C15	C14	148.3°	129.7°
S1	C16	C15	C1	32.0°	50.3°
S1	C16	C17	H6	179.9°	179.7°
C16	C15	C14	C1	179.7°	180.0°
C16	C15	C1	O	0.4°	0.2°
C16	C15	C14	C5	178.9°	180.0°
C16	C15	C1	C2	178.8°	180.0°
C16	C15	C14	H5	1.1°	0.0°
C15	C16	C17	H6	1.1°	0.0°
C14	C15	C1	O	179.9°	179.8°
C15	C14	C5	H5	180.0°	180.0°
C14	C15	C1	C2	0.8°	0.0°
C15	C14	C5	C6	175.5°	180.0°
C15	C14	C5	C3	0.5°	0.0°
C15	C1	O	C2	179.2°	179.8°
C15	C1	O	C	179.0°	179.7°
C1	C15	C14	C5	0.8°	0.0°
C15	C1	C2	C3	0.5°	0.0°
C15	C1	C2	H1	179.5°	180.0°
C1	C15	C14	H5	179.2°	180.0°
O	C1	C2	C3	178.7°	179.8°
O	C1	C2	H1	1.3°	0.3°
C1	O	C	H18	180.0°	60.0°
C1	O	C	H19	60.0°	180.0°
C1	O	C	H20	60.0°	60.0°
C	O	C1	C2	1.7°	0.0°
O	C	H18	H19	120.0°	120.1°
O	C	H18	H20	120.0°	120.0°
O	C	H19	H20	120.0°	120.0°
C14	C5	C6	C3	175.7°	180.0°
C14	C5	C3	C2	1.9°	0.0°
C14	C5	C6	N	65.3°	0.0°
C14	C5	C6	O5	116.3°	180.0°
C14	C5	C3	O1	177.1°	180.0°
C1	C2	C3	C5	1.9°	0.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	O1	177.0°	180.0°
C6	C5	C3	C2	173.6°	180.0°
C5	C6	N	O5	178.4°	180.0°
C5	C6	N	S	170.1°	180.0°
C6	C5	C3	O1	7.3°	0.0°
C6	C5	C14	H5	4.5°	0.1°
C5	C6	N	H10	9.9°	0.0°
C5	C3	C2	O1	179.0°	180.0°
C3	C5	C6	N	110.4°	180.0°
C3	C5	C6	O5	68.0°	0.0°
C5	C3	O1	C4	173.1°	180.0°
C5	C3	C2	H1	178.1°	180.0°
C3	C5	C14	H5	179.5°	180.0°
C2	C3	O1	C4	7.9°	0.0°
C6	N	S	H10	180.0°	180.0°
C6	N	S	O2	54.8°	48.6°
C6	N	S	O4	175.5°	178.6°
C6	N	S	C7	60.2°	65.0°
S	N	C6	O5	8.4°	0.0°
N	S	O2	O4	122.3°	123.0°
N	S	O2	C7	112.1°	114.1°
N	S	O4	C7	113.0°	114.2°
N	S	C7	C8	44.2°	90.0°
N	S	C7	C13	133.5°	89.9°
O5	C6	N	H10	171.7°	180.0°
O2	S	O4	C7	125.9°	122.9°
O2	S	C7	C8	156.8°	156.5°
O2	S	C7	C13	20.8°	23.6°
O2	S	N	H10	125.2°	131.5°
O4	S	C7	C8	71.0°	23.6°
O4	S	C7	C13	111.3°	156.5°
O4	S	N	H10	4.4°	1.4°
O1	C3	C2	H1	2.9°	0.0°
C3	O1	C4	H15	180.0°	60.0°
C3	O1	C4	H16	60.0°	60.0°
C3	O1	C4	H17	60.0°	180.0°
S	C7	C8	C13	177.6°	179.9°
S	C7	C8	C9	176.4°	179.7°
S	C7	C13	C12	177.8°	180.0°
S	C7	C13	H4	2.1°	0.1°
C7	S	N	H10	119.8°	115.0°
S	C7	C8	H14	3.6°	0.1°
O1	C4	H15	H16	120.0°	120.0°
O1	C4	H15	H17	120.0°	120.0°
O1	C4	H16	H17	120.0°	119.9°
C7	C8	C9	H14	180.0°	179.6°
C8	C7	C13	C12	0.3°	0.1°
C7	C8	C9	O3	175.7°	179.7°
C7	C8	C9	C11	1.8°	0.6°
C8	C7	C13	H4	179.7°	180.0°
C13	C7	C8	C9	1.2°	0.4°
C7	C13	C12	H4	180.0°	179.9°
C7	C13	C12	C11	1.1°	0.1°
C7	C13	C12	H3	178.9°	180.0°
C13	C7	C8	H14	178.8°	180.0°
C8	C9	O3	C10	3.2°	179.7°
C8	C9	O3	C11	177.5°	179.7°
C8	C9	C11	C12	1.0°	0.6°
C8	C9	C11	H2	179.0°	179.7°
C13	C12	C11	C9	0.4°	0.3°
C13	C12	C11	H3	180.0°	179.9°
C13	C12	C11	H2	179.6°	180.0°
C10	O3	C9	C11	179.3°	0.0°
O3	C10	H11	H12	120.0°	120.0°
O3	C10	H11	H13	120.0°	120.0°
O3	C10	H12	H13	120.0°	120.0°
O3	C9	C11	C12	176.5°	179.7°
O3	C9	C11	H2	3.4°	0.0°
C9	O3	C10	H11	180.0°	180.0°
C9	O3	C10	H12	60.0°	60.0°
C9	O3	C10	H13	60.0°	60.0°
O3	C9	C8	H14	4.3°	0.0°
C9	C11	C12	H2	180.0°	179.7°
C9	C11	C12	H3	179.5°	179.7°
C11	C9	C8	H14	178.2°	179.7°
C11	C12	C13	H4	178.9°	180.0°
H2	C11	C12	H3	0.5°	0.1°
H3	C12	C13	H4	1.1°	0.1°
H6	C17	C18	H7	0.7°	0.0°
H8	C22	O6	H21	59.7°	60.0°
H9	C22	O6	H21	59.6°	60.0°
H11	C10	H12	H13	120.0°	120.0°
H15	C4	H16	H17	120.0°	120.0°
H18	C	H19	H20	120.0°	120.0°

Release date:	2016-07-06
Definition date:	2016-02-18
Last modified:	2016-07-01
Release status:	REL
Processing site:	RCSB
Derived from:	5I3P