9ZZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C11	doub	1.23Å	1.23Å
I3	C10	sing	2.09Å	2.02Å
I	C	sing	2.10Å	2.03Å
C11	C10	sing	1.40Å	1.36Å
C11	C	sing	1.41Å	1.35Å
C10	C3	doub	1.38Å	1.34Å
C	C1	doub	1.36Å	1.30Å
C3	O	sing	1.35Å	1.35Å
C3	C2	sing	1.42Å	1.40Å
O	C4	sing	1.35Å	1.37Å
C1	C2	sing	1.41Å	1.41Å
I1	C5	sing	2.09Å	2.06Å
C2	C12	doub	1.41Å	1.39Å
C4	C5	sing	1.39Å	1.35Å	Aromatic
C4	C9	doub	1.41Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.37Å	Aromatic
C12	C9	sing	1.46Å	1.44Å
C12	C13	sing	1.48Å	1.49Å
C9	C8	sing	1.40Å	1.39Å	Aromatic
C14	C13	doub	1.40Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C13	C18	sing	1.41Å	1.40Å	Aromatic
C6	O1	sing	1.36Å	1.35Å
C6	C7	sing	1.40Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C8	C7	doub	1.36Å	1.38Å	Aromatic
C7	I2	sing	2.10Å	2.07Å
O3	C19	sing	1.35Å	1.28Å
C18	C19	sing	1.48Å	1.49Å
C18	C17	doub	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C19	O4	doub	1.22Å	1.22Å
O3	H6	sing	0.97Å	0.95Å
C8	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C1	H	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C11	C10	124.4°	119.8°
O2	C11	C	122.9°	119.8°
I3	C10	C11	113.5°	120.0°
I3	C10	C3	125.2°	120.1°
I	C	C11	108.1°	119.9°
I	C	C1	119.6°	119.9°
C10	C11	C	112.7°	120.4°
C11	C10	C3	121.1°	119.9°
C11	C	C1	132.3°	120.2°
C10	C3	O	114.3°	119.7°
C10	C3	C2	122.9°	119.3°
C	C1	C2	114.0°	120.0°
C	C1	H	123.0°	120.0°
O	C3	C2	122.8°	121.0°
C3	O	C4	118.5°	122.4°
C3	C2	C1	116.9°	120.3°
C3	C2	C12	119.5°	119.4°
O	C4	C5	116.1°	120.3°
O	C4	C9	122.6°	120.5°
C1	C2	C12	123.6°	120.3°
C2	C1	H	123.0°	120.0°
I1	C5	C4	118.3°	120.1°
I1	C5	C6	120.7°	120.0°
C2	C12	C9	118.4°	117.7°
C2	C12	C13	122.1°	121.2°
C5	C4	C9	121.4°	119.2°
C4	C5	C6	121.0°	119.9°
C4	C9	C12	118.2°	119.0°
C4	C9	C8	118.6°	120.2°
C5	C6	O1	119.6°	119.7°
C5	C6	C7	118.1°	120.6°
C9	C12	C13	119.5°	121.2°
C12	C9	C8	123.1°	120.9°
C12	C13	C14	118.0°	120.2°
C12	C13	C18	122.3°	120.2°
C9	C8	C7	118.4°	119.8°
C9	C8	H1	120.8°	120.1°
C13	C14	C15	120.1°	119.9°
C14	C13	C18	119.6°	119.6°
C13	C14	H2	120.0°	120.1°
C14	C15	C16	120.3°	120.4°
C15	C14	H2	119.9°	120.0°
C14	C15	H3	119.9°	119.8°
C13	C18	C19	122.6°	120.2°
C13	C18	C17	119.4°	119.5°
O1	C6	C7	122.4°	119.7°
C6	O1	HO1	109.5°	114.0°
C6	C7	C8	122.5°	120.4°
C6	C7	I2	119.0°	119.8°
C15	C16	C17	120.4°	120.5°
C16	C15	H3	119.8°	119.8°
C15	C16	H4	119.8°	119.8°
C8	C7	I2	118.5°	119.8°
C7	C8	H1	120.8°	120.1°
O3	C19	C18	114.5°	120.0°
O3	C19	O4	122.1°	120.0°
C19	O3	H6	109.5°	117.0°
C19	C18	C17	118.1°	120.2°
C18	C19	O4	123.4°	120.0°
C18	C17	C16	120.1°	120.0°
C18	C17	H5	119.9°	120.0°
C17	C16	H4	119.8°	119.8°
C16	C17	H5	119.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C11	C10	I3	9.0°	0.0°
O2	C11	C	I	7.7°	0.0°
O2	C11	C10	C	178.8°	180.0°
O2	C11	C10	C3	176.2°	180.0°
O2	C11	C	C1	175.5°	179.9°
I3	C10	C11	C3	174.7°	180.0°
I3	C10	C11	C	172.1°	180.0°
I3	C10	C3	O	7.6°	0.0°
I3	C10	C3	C2	172.3°	179.9°
I	C	C11	C10	173.4°	179.9°
I	C	C11	C1	176.8°	180.0°
I	C	C1	C2	173.8°	179.9°
I	C	C1	H	6.2°	0.1°
C10	C11	C	C1	3.4°	0.1°
C11	C10	C3	O	178.3°	180.0°
C11	C10	C3	C2	1.8°	0.0°
C	C11	C10	C3	2.6°	0.0°
C11	C	C1	C2	2.8°	0.2°
C11	C	C1	H	177.3°	180.0°
C10	C3	O	C2	179.9°	180.0°
C10	C3	O	C4	179.5°	180.0°
C10	C3	C2	C1	1.0°	0.0°
C10	C3	C2	C12	177.8°	179.8°
C	C1	C2	C3	1.3°	0.1°
C	C1	C2	H	180.0°	179.8°
C	C1	C2	C12	177.5°	179.7°
O	C3	C2	C1	179.1°	179.9°
O	C3	C2	C12	2.1°	0.3°
C3	O	C4	C5	178.4°	180.0°
C3	O	C4	C9	1.6°	0.2°
C2	C3	O	C4	0.3°	0.0°
C3	C2	C1	C12	178.8°	179.8°
C3	C2	C12	C9	1.8°	0.2°
C3	C2	C12	C13	176.9°	179.7°
C3	C2	C1	H	178.8°	180.0°
O	C4	C5	I1	3.2°	0.3°
O	C4	C5	C9	180.0°	179.8°
O	C4	C5	C6	178.3°	179.7°
O	C4	C9	C12	1.7°	0.3°
O	C4	C9	C8	178.6°	179.7°
C1	C2	C12	C9	179.4°	180.0°
C1	C2	C12	C13	1.8°	0.2°
I1	C5	C4	C6	178.5°	180.0°
I1	C5	C4	C9	176.8°	179.9°
I1	C5	C6	O1	2.7°	0.0°
I1	C5	C6	C7	177.6°	180.0°
C2	C12	C9	C4	0.0°	0.0°
C2	C12	C9	C13	178.8°	179.9°
C2	C12	C9	C8	179.6°	180.0°
C2	C12	C13	C14	62.8°	105.4°
C2	C12	C13	C18	114.5°	74.9°
C12	C2	C1	H	2.5°	0.1°
C5	C4	C9	C12	178.3°	180.0°
C5	C4	C9	C8	1.4°	0.1°
C4	C5	C6	O1	178.8°	180.0°
C4	C5	C6	C7	0.9°	0.0°
C9	C4	C5	C6	1.6°	0.0°
C4	C9	C12	C8	179.7°	180.0°
C4	C9	C12	C13	178.7°	179.9°
C4	C9	C8	C7	0.4°	0.1°
C4	C9	C8	H1	179.6°	179.9°
C5	C6	O1	C7	179.7°	180.0°
C5	C6	C7	C8	0.1°	0.0°
C5	C6	C7	I2	180.0°	180.0°
C5	C6	O1	HO1	180.0°	90.0°
C9	C12	C13	C14	115.9°	74.8°
C9	C12	C13	C18	66.8°	105.0°
C12	C9	C8	C7	179.2°	180.0°
C12	C9	C8	H1	0.8°	0.1°
C13	C12	C9	C8	1.6°	0.1°
C12	C13	C14	C18	177.3°	179.7°
C12	C13	C14	C15	175.9°	180.0°
C12	C13	C18	C19	3.9°	0.0°
C12	C13	C18	C17	176.0°	179.7°
C12	C13	C14	H2	4.1°	0.0°
C9	C8	C7	C6	0.3°	0.0°
C9	C8	C7	H1	180.0°	179.9°
C9	C8	C7	I2	179.8°	180.0°
C13	C14	C15	H2	180.0°	180.0°
C13	C14	C15	C16	0.5°	0.0°
C14	C13	C18	C19	178.9°	179.7°
C14	C13	C18	C17	1.2°	0.5°
C13	C14	C15	H3	179.5°	180.0°
C15	C14	C13	C18	1.4°	0.3°
C14	C15	C16	H3	180.0°	180.0°
C14	C15	C16	C17	0.6°	0.0°
C14	C15	C16	H4	179.4°	180.0°
C13	C18	C19	O3	54.4°	180.0°
C13	C18	C19	C17	179.9°	179.7°
C13	C18	C17	C16	0.1°	0.5°
C13	C18	C19	O4	126.8°	0.1°
C18	C13	C14	H2	178.5°	179.8°
C13	C18	C17	H5	179.8°	179.7°
O1	C6	C7	C8	179.8°	180.0°
O1	C6	C7	I2	0.3°	0.0°
C6	C7	C8	I2	179.9°	180.0°
C6	C7	C8	H1	179.7°	179.9°
C7	C6	O1	HO1	0.3°	90.1°
C15	C16	C17	C18	0.8°	0.2°
C15	C16	C17	H4	180.0°	180.0°
C16	C15	C14	H2	179.4°	180.0°
C15	C16	C17	H5	179.3°	179.9°
I2	C7	C8	H1	0.1°	0.1°
O3	C19	C18	O4	178.8°	179.9°
O3	C19	C18	C17	125.5°	0.3°
C19	C18	C17	C16	180.0°	179.8°
C18	C19	O3	H6	178.8°	180.0°
C19	C18	C17	H5	0.1°	0.1°
C18	C17	C16	H5	180.0°	179.9°
C17	C18	C19	O4	53.3°	179.8°
C18	C17	C16	H4	179.2°	179.7°
C17	C16	C15	H3	179.4°	179.9°
O4	C19	O3	H6	0.0°	0.0°
H2	C14	C15	H3	0.6°	0.1°
H3	C15	C16	H4	0.6°	0.0°
H4	C16	C17	H5	0.8°	0.1°

Release date:	2018-03-07
Definition date:	2017-08-07
Last modified:	2018-03-02
Release status:	REL
Processing site:	RCSB
Derived from:	5OOH