ZR5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.42Å
O	C1	sing	1.36Å	1.37Å
O1	C6	sing	1.36Å	1.36Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.39Å	1.39Å	Aromatic
C17	C16	sing	1.39Å	1.39Å	Aromatic
C1	C6	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
C19	C20	doub	1.37Å	1.39Å	Aromatic
C16	S1	sing	1.76Å	1.74Å	Aromatic
C16	C15	doub	1.40Å	1.40Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C7	C5	sing	1.51Å	1.51Å
C7	N	sing	1.47Å	1.45Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
S1	C14	sing	1.76Å	1.75Å	Aromatic
C20	C15	sing	1.41Å	1.39Å	Aromatic
C15	N2	sing	1.35Å	1.40Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C13	C8	sing	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
N	C8	sing	1.40Å	1.39Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C14	N2	doub	1.29Å	1.30Å	Aromatic
C14	N1	sing	1.38Å	1.42Å
O3	S	doub	1.42Å	1.43Å
C11	S	sing	1.76Å	1.76Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
N1	S	sing	1.66Å	1.65Å
S	O2	doub	1.42Å	1.43Å
C9	C10	sing	1.38Å	1.38Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.08Å	1.08Å
O1	H5	sing	0.97Å	0.95Å
C4	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
N	H9	sing	0.97Å	1.00Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C17	H16	sing	1.08Å	1.08Å
C18	H17	sing	1.08Å	1.08Å
C19	H18	sing	1.08Å	1.08Å
C20	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	117.5°	117.1°
O	C	H10	109.5°	109.5°
O	C	H11	109.5°	109.4°
O	C	H12	109.5°	109.4°
O	C1	C6	114.7°	120.1°
O	C1	C2	125.1°	120.0°
O1	C6	C1	119.5°	120.0°
O1	C6	C5	119.9°	120.1°
C6	O1	H5	109.5°	114.0°
C17	C18	C19	120.6°	119.9°
C18	C17	C16	118.7°	120.2°
C18	C17	H16	120.7°	119.9°
C17	C18	H17	119.7°	120.0°
C18	C19	C20	120.7°	120.7°
C19	C18	H17	119.7°	120.1°
C18	C19	H18	119.6°	119.6°
C17	C16	S1	128.9°	131.2°
C17	C16	C15	121.3°	120.4°
C16	C17	H16	120.6°	119.9°
C6	C1	C2	120.2°	119.9°
C1	C6	C5	120.6°	119.9°
C1	C2	C3	119.4°	120.0°
C1	C2	H8	120.3°	120.0°
C6	C5	C7	119.3°	120.0°
C6	C5	C4	118.1°	120.0°
C19	C20	C15	119.4°	120.4°
C20	C19	H18	119.6°	119.7°
C19	C20	H19	120.3°	119.8°
S1	C16	C15	109.8°	108.4°
C16	S1	C14	88.3°	90.4°
C16	C15	C20	119.3°	118.3°
C16	C15	N2	115.3°	112.9°
C2	C3	C4	120.5°	120.1°
C2	C3	H7	119.8°	119.9°
C3	C2	H8	120.3°	120.0°
C5	C7	N	116.0°	109.5°
C7	C5	C4	122.5°	120.0°
C5	C7	H2	107.8°	109.4°
C5	C7	H3	107.8°	109.5°
C7	N	C8	122.2°	120.0°
N	C7	H2	107.8°	109.5°
N	C7	H3	107.8°	109.5°
C7	N	H9	106.2°	120.0°
C5	C4	C3	121.1°	120.2°
C5	C4	H6	119.4°	119.9°
S1	C14	N2	117.0°	110.4°
S1	C14	N1	123.9°	124.8°
C20	C15	N2	125.4°	128.7°
C15	C20	H19	120.3°	119.8°
C15	N2	C14	109.6°	117.9°
C12	C13	C8	120.5°	119.9°
C13	C12	C11	119.4°	120.1°
C13	C12	H14	120.3°	119.9°
C12	C13	H15	119.7°	120.1°
C13	C8	N	120.2°	120.1°
C13	C8	C9	119.4°	119.9°
C8	C13	H15	119.8°	120.0°
C3	C4	H6	119.4°	119.9°
C4	C3	H7	119.7°	120.0°
C12	C11	S	119.4°	119.9°
C12	C11	C10	120.8°	120.1°
C11	C12	H14	120.3°	120.0°
N	C8	C9	120.4°	120.1°
C8	N	H9	106.2°	120.0°
C8	C9	C10	120.4°	119.9°
C8	C9	H4	119.8°	120.1°
N2	C14	N1	119.0°	124.8°
C14	N1	S	134.3°	120.0°
C14	N1	H1	103.0°	120.1°
O3	S	C11	108.2°	106.4°
O3	S	N1	110.7°	106.4°
O3	S	O2	119.4°	123.2°
S	C11	C10	119.5°	120.0°
C11	S	N1	104.1°	107.2°
C11	S	O2	107.9°	106.4°
C11	C10	C9	119.4°	120.1°
C11	C10	H13	120.3°	120.0°
N1	S	O2	105.4°	106.4°
S	N1	H1	103.0°	120.0°
C10	C9	H4	119.8°	120.0°
C9	C10	H13	120.3°	119.9°
H2	C7	H3	109.4°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.4°	109.5°
H11	C	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C6	107.8°	180.0°
C	O	C1	C2	74.9°	0.2°
O	C	H10	H11	120.0°	120.0°
O	C	H10	H12	120.0°	120.0°
O	C	H11	H12	120.0°	119.9°
O	C1	C6	O1	4.9°	0.2°
O	C1	C6	C2	177.5°	179.8°
O	C1	C6	C5	175.2°	179.7°
O	C1	C2	C3	175.6°	179.8°
O	C1	C2	H8	4.4°	0.2°
C1	O	C	H10	180.0°	179.9°
C1	O	C	H11	60.0°	60.0°
C1	O	C	H12	60.0°	59.9°
O1	C6	C1	C5	179.9°	180.0°
O1	C6	C1	C2	177.6°	180.0°
O1	C6	C5	C7	4.2°	0.0°
O1	C6	C5	C4	178.3°	180.0°
C17	C18	C19	H17	180.0°	180.0°
C18	C17	C16	H16	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.1°
C18	C17	C16	S1	179.1°	180.0°
C18	C17	C16	C15	0.5°	0.0°
C17	C18	C19	H18	179.9°	179.9°
C19	C18	C17	C16	0.2°	0.0°
C18	C19	C20	H18	180.0°	179.9°
C18	C19	C20	C15	0.0°	0.1°
C19	C18	C17	H16	179.8°	180.0°
C18	C19	C20	H19	179.9°	180.0°
C17	C16	S1	C15	179.6°	180.0°
C17	C16	S1	C14	179.4°	180.0°
C17	C16	C15	C20	0.5°	0.0°
C17	C16	C15	N2	179.9°	180.0°
C16	C17	C18	H17	179.8°	180.0°
C6	C1	C2	C3	1.6°	0.0°
C1	C6	C5	C7	175.9°	180.0°
C1	C6	C5	C4	1.6°	0.0°
C1	C6	O1	H5	180.0°	90.0°
C6	C1	C2	H8	178.3°	180.0°
C2	C1	C6	C5	2.3°	0.0°
C1	C2	C3	H8	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H7	179.7°	180.0°
C6	C5	C7	C4	177.4°	180.0°
C6	C5	C7	N	177.6°	80.0°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C7	H2	61.4°	160.0°
C6	C5	C7	H3	56.7°	40.0°
C5	C6	O1	H5	0.1°	90.0°
C6	C5	C4	H6	179.8°	180.0°
C19	C20	C15	C16	0.3°	0.1°
C19	C20	C15	H19	180.0°	179.9°
C19	C20	C15	N2	179.6°	180.0°
C20	C19	C18	H17	179.9°	179.9°
S1	C16	C15	C20	179.1°	180.0°
S1	C16	C15	N2	0.2°	0.0°
C16	S1	C14	N2	0.6°	0.0°
C16	S1	C14	N1	176.3°	179.9°
S1	C16	C17	H16	0.9°	0.0°
C15	C16	S1	C14	0.2°	0.0°
C16	C15	C20	N2	179.3°	179.9°
C16	C15	N2	C14	0.7°	0.0°
C15	C16	C17	H16	179.5°	180.0°
C16	C15	C20	H19	179.8°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C4	H7	180.0°	180.0°
C2	C3	C4	H6	179.6°	180.0°
C5	C7	N	H2	120.9°	120.0°
C5	C7	N	H3	121.0°	120.0°
C7	C5	C4	C3	177.2°	180.0°
C5	C7	N	C8	77.6°	180.0°
C5	C7	H2	H3	117.0°	120.0°
C7	C5	C4	H6	2.8°	0.0°
C5	C7	N	H9	44.2°	0.0°
N	C7	C5	C4	0.3°	100.0°
C7	N	C8	C13	7.8°	0.3°
C7	N	C8	H9	121.8°	180.0°
C7	N	C8	C9	174.3°	180.0°
N	C7	H2	H3	117.1°	120.0°
C5	C4	C3	H6	180.0°	180.0°
C4	C5	C7	H2	121.2°	20.0°
C4	C5	C7	H3	120.7°	140.0°
C5	C4	C3	H7	179.6°	180.0°
S1	C14	N2	C15	0.8°	0.0°
S1	C14	N2	N1	177.0°	179.9°
S1	C14	N1	S	5.2°	0.1°
S1	C14	N1	H1	128.3°	179.7°
C20	C15	N2	C14	178.6°	179.9°
C15	C20	C19	H18	180.0°	180.0°
C15	N2	C14	N1	176.2°	179.9°
N2	C15	C20	H19	0.5°	0.1°
C12	C13	C8	H15	180.0°	179.4°
C13	C12	C11	H14	180.0°	179.7°
C12	C13	C8	N	175.3°	179.7°
C12	C13	C8	C9	2.7°	0.6°
C13	C12	C11	S	170.5°	179.7°
C13	C12	C11	C10	3.5°	0.3°
C8	C13	C12	C11	0.2°	0.6°
C13	C8	N	C9	177.9°	179.7°
C13	C8	C9	C10	2.3°	0.3°
C13	C8	C9	H4	177.7°	179.6°
C13	C8	N	H9	129.6°	179.7°
C8	C13	C12	H14	179.9°	179.7°
C4	C3	C2	H8	179.7°	180.0°
C12	C11	S	O3	10.0°	23.5°
C12	C11	S	C10	174.1°	179.9°
C12	C11	S	N1	107.8°	90.1°
C12	C11	S	O2	140.5°	156.4°
C12	C11	C10	C9	3.9°	0.1°
C12	C11	C10	H13	176.2°	180.0°
C11	C12	C13	H15	179.8°	180.0°
N	C8	C9	C10	175.7°	179.9°
C8	N	C7	H2	161.5°	60.0°
C8	N	C7	H3	43.4°	60.0°
N	C8	C9	H4	4.3°	0.0°
N	C8	C13	H15	4.7°	0.3°
C8	C9	C10	C11	1.0°	0.0°
C8	C9	C10	H4	180.0°	179.9°
C9	C8	N	H9	52.5°	0.0°
C8	C9	C10	H13	179.1°	180.0°
C9	C8	C13	H15	177.3°	180.0°
N2	C14	N1	S	171.6°	180.0°
N2	C14	N1	H1	48.5°	0.2°
C14	N1	S	O3	18.7°	48.8°
C14	N1	S	C11	97.4°	64.8°
C14	N1	S	H1	123.1°	179.8°
C14	N1	S	O2	149.2°	178.3°
O3	S	C11	N1	117.8°	113.6°
O3	S	C11	O2	130.5°	133.0°
O3	S	C11	C10	175.9°	156.4°
O3	S	N1	O2	130.5°	132.9°
O3	S	N1	H1	141.8°	131.4°
C11	S	N1	O2	113.4°	113.5°
S	C11	C10	C9	170.1°	180.0°
C11	S	N1	H1	25.7°	115.0°
S	C11	C10	H13	9.8°	0.0°
S	C11	C12	H14	9.4°	0.1°
C10	C11	S	N1	66.3°	90.0°
C10	C11	S	O2	45.4°	23.5°
C11	C10	C9	H13	180.0°	180.0°
C11	C10	C9	H4	179.1°	180.0°
C10	C11	C12	H14	176.6°	180.0°
O2	S	N1	H1	87.7°	1.5°
H2	C7	N	H9	76.8°	120.0°
H3	C7	N	H9	165.1°	120.0°
H4	C9	C10	H13	0.9°	0.1°
H6	C4	C3	H7	0.4°	0.0°
H7	C3	C2	H8	0.3°	0.1°
H10	C	H11	H12	120.0°	120.1°
H14	C12	C13	H15	0.1°	0.3°
H16	C17	C18	H17	0.2°	0.0°
H17	C18	C19	H18	0.0°	0.1°
H18	C19	C20	H19	0.0°	0.1°

Release date:	2023-08-09
Definition date:	2023-03-22
Last modified:	2023-08-04
Release status:	REL
Processing site:	RCSB
Derived from:	8GHD