64O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C18	sing	1.35Å	1.42Å
O4	C18	doub	1.22Å	1.22Å
C18	N2	sing	1.35Å	1.43Å
N2	C17	sing	1.40Å	1.43Å
C19	C17	doub	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C17	C16	sing	1.39Å	1.39Å	Aromatic
C20	C14	doub	1.39Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C14	C12	sing	1.48Å	1.50Å
C12	C13	doub	1.39Å	1.40Å	Aromatic
C12	C11	sing	1.40Å	1.38Å	Aromatic
C13	C8	sing	1.39Å	1.40Å	Aromatic
O3	C11	sing	1.36Å	1.38Å
C11	C10	doub	1.38Å	1.38Å	Aromatic
C8	O2	sing	1.36Å	1.38Å
C8	C9	doub	1.39Å	1.38Å	Aromatic
CL1	C6	sing	1.74Å	1.74Å
O2	C7	sing	1.36Å	1.40Å
C10	C9	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.39Å	1.39Å	Aromatic
C7	C21	sing	1.39Å	1.41Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C21	CL2	sing	1.74Å	1.73Å
C21	C22	doub	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.38Å	Aromatic
C22	C4	sing	1.39Å	1.37Å	Aromatic
C4	N1	sing	1.40Å	1.44Å
O1	C3	doub	1.21Å	1.22Å
N1	C3	sing	1.35Å	1.44Å
C3	C2	sing	1.51Å	1.49Å
C2	C1	sing	1.53Å	1.49Å
N3	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C15	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
N2	H6	sing	0.97Å	1.00Å
C5	H7	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
O3	H14	sing	0.97Å	0.95Å
C19	H15	sing	1.08Å	1.08Å
C9	H16	sing	1.08Å	1.08Å
C10	H17	sing	1.08Å	1.08Å
C22	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)
N3	C18	O4	118.5°	120.0°
N3	C18	N2	118.1°	120.0°
C18	N3	H1	120.0°	120.0°
C18	N3	H2	120.0°	120.0°
O4	C18	N2	123.4°	120.0°
C18	N2	C17	126.2°	120.1°
C18	N2	H6	116.9°	120.0°
N2	C17	C19	122.1°	119.9°
N2	C17	C16	118.8°	120.0°
C17	N2	H6	116.9°	120.0°
C17	C19	C20	120.6°	120.1°
C19	C17	C16	119.1°	120.1°
C17	C19	H15	119.7°	120.0°
C19	C20	C14	120.3°	120.0°
C20	C19	H15	119.7°	119.9°
C19	C20	H19	119.8°	120.0°
C17	C16	C15	120.2°	120.1°
C17	C16	H4	119.9°	119.9°
C20	C14	C15	119.0°	119.9°
C20	C14	C12	119.7°	120.1°
C14	C20	H19	119.8°	120.0°
C16	C15	C14	120.7°	120.0°
C16	C15	H3	119.6°	120.0°
C15	C16	H4	119.9°	120.0°
C15	C14	C12	121.2°	120.0°
C14	C15	H3	119.6°	120.0°
C14	C12	C13	124.4°	120.1°
C14	C12	C11	116.4°	120.1°
C13	C12	C11	119.2°	119.8°
C12	C13	C8	121.2°	119.9°
C12	C13	H5	119.4°	120.1°
C12	C11	O3	120.7°	120.0°
C12	C11	C10	118.8°	119.9°
C13	C8	O2	119.5°	119.9°
C13	C8	C9	119.5°	120.1°
C8	C13	H5	119.4°	120.0°
O3	C11	C10	120.5°	120.1°
C11	O3	H14	109.5°	114.0°
C11	C10	C9	122.9°	120.1°
C11	C10	H17	118.5°	119.9°
O2	C8	C9	121.0°	120.0°
C8	O2	C7	121.3°	118.0°
C8	C9	C10	118.4°	120.2°
C8	C9	H16	120.8°	119.9°
CL1	C6	C7	117.4°	120.0°
CL1	C6	C5	121.7°	120.0°
O2	C7	C6	114.5°	120.0°
O2	C7	C21	127.6°	120.0°
C10	C9	H16	120.8°	119.9°
C9	C10	H17	118.5°	119.9°
C6	C7	C21	117.8°	120.0°
C7	C6	C5	120.8°	120.0°
C7	C21	CL2	127.1°	120.0°
C7	C21	C22	119.7°	120.0°
C6	C5	C4	120.9°	120.0°
C6	C5	H7	119.6°	120.0°
CL2	C21	C22	113.1°	120.0°
C21	C22	C4	122.4°	120.0°
C21	C22	H18	118.8°	120.0°
C5	C4	C22	118.2°	120.0°
C5	C4	N1	124.2°	120.0°
C4	C5	H7	119.5°	120.0°
C22	C4	N1	117.6°	120.0°
C4	C22	H18	118.8°	120.0°
C4	N1	C3	119.5°	120.0°
C4	N1	H8	120.3°	120.0°
O1	C3	N1	120.2°	120.0°
O1	C3	C2	119.5°	120.0°
N1	C3	C2	120.4°	120.0°
C3	N1	H8	120.2°	120.0°
C3	C2	C1	116.5°	109.5°
C3	C2	H9	107.7°	109.5°
C3	C2	H10	107.7°	109.5°
C1	C2	H9	107.7°	109.4°
C1	C2	H10	107.7°	109.5°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.4°
C2	C1	H13	109.5°	109.5°
H1	N3	H2	120.0°	119.9°
H9	C2	H10	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C18	O4	N2	179.9°	180.0°
N3	C18	N2	C17	179.4°	174.9°
C18	N3	H1	H2	180.0°	179.7°
N3	C18	N2	H6	0.7°	5.1°
O4	C18	N2	C17	0.5°	5.2°
O4	C18	N3	H1	0.0°	0.0°
O4	C18	N3	H2	180.0°	179.7°
O4	C18	N2	H6	179.5°	174.9°
C18	N2	C17	H6	180.0°	180.0°
C18	N2	C17	C19	43.7°	33.4°
C18	N2	C17	C16	137.7°	146.5°
N2	C18	N3	H1	179.8°	180.0°
N2	C18	N3	H2	0.2°	0.3°
N2	C17	C19	C16	178.6°	180.0°
N2	C17	C19	C20	179.4°	179.7°
N2	C17	C16	C15	179.4°	180.0°
N2	C17	C16	H4	0.7°	0.1°
N2	C17	C19	H15	0.6°	0.0°
C17	C19	C20	H15	180.0°	179.8°
C17	C19	C20	C14	0.2°	0.3°
C19	C17	C16	C15	0.7°	0.0°
C19	C17	C16	H4	179.3°	179.9°
C19	C17	N2	H6	136.3°	146.5°
C17	C19	C20	H19	179.8°	180.0°
C20	C19	C17	C16	0.8°	0.3°
C19	C20	C14	H19	180.0°	179.7°
C19	C20	C14	C15	1.2°	0.1°
C19	C20	C14	C12	178.8°	180.0°
C17	C16	C15	H4	180.0°	179.9°
C17	C16	C15	C14	0.3°	0.3°
C17	C16	C15	H3	179.7°	180.0°
C16	C17	N2	H6	42.3°	33.5°
C16	C17	C19	H15	179.2°	179.9°
C20	C14	C15	C16	1.3°	0.2°
C20	C14	C15	C12	177.5°	180.0°
C20	C14	C12	C13	71.6°	50.0°
C20	C14	C12	C11	107.1°	129.9°
C20	C14	C15	H3	178.7°	179.9°
C14	C20	C19	H15	179.8°	179.9°
C16	C15	C14	H3	180.0°	179.7°
C16	C15	C14	C12	178.8°	179.8°
C15	C14	C12	C13	110.9°	130.0°
C15	C14	C12	C11	70.4°	50.1°
C14	C15	C16	H4	179.7°	179.7°
C15	C14	C20	H19	178.8°	179.8°
C14	C12	C13	C11	178.6°	179.9°
C14	C12	C13	C8	180.0°	179.9°
C14	C12	C11	O3	1.0°	0.2°
C14	C12	C11	C10	179.4°	180.0°
C12	C14	C15	H3	1.2°	0.1°
C14	C12	C13	H5	0.0°	0.3°
C12	C14	C20	H19	1.2°	0.3°
C12	C13	C8	H5	180.0°	179.8°
C13	C12	C11	O3	179.7°	180.0°
C13	C12	C11	C10	0.7°	0.1°
C12	C13	C8	O2	179.6°	179.7°
C12	C13	C8	C9	1.7°	0.2°
C11	C12	C13	C8	1.4°	0.0°
C12	C11	O3	C10	179.6°	179.9°
C12	C11	C10	C9	0.3°	0.3°
C11	C12	C13	H5	178.6°	179.8°
C12	C11	O3	H14	180.0°	89.9°
C12	C11	C10	H17	179.7°	180.0°
C13	C8	O2	C9	177.9°	179.9°
C13	C8	O2	C7	124.0°	180.0°
C13	C8	C9	C10	1.3°	0.5°
C13	C8	C9	H16	178.6°	180.0°
O3	C11	C10	C9	179.9°	179.8°
O3	C11	C10	H17	0.1°	0.1°
C11	C10	C9	C8	0.7°	0.6°
C11	C10	C9	H17	180.0°	179.7°
C10	C11	O3	H14	0.4°	89.9°
C11	C10	C9	H16	179.3°	180.0°
O2	C8	C9	C10	179.2°	179.4°
C8	O2	C7	C6	156.5°	90.0°
C8	O2	C7	C21	26.1°	89.9°
O2	C8	C13	H5	0.4°	0.1°
O2	C8	C9	H16	0.8°	0.0°
C9	C8	O2	C7	58.2°	0.1°
C8	C9	C10	H16	180.0°	179.5°
C9	C8	C13	H5	178.3°	180.0°
C8	C9	C10	H17	179.3°	179.7°
CL1	C6	C7	O2	2.4°	0.1°
CL1	C6	C7	C5	179.1°	179.8°
CL1	C6	C7	C21	180.0°	180.0°
CL1	C6	C5	C4	179.3°	180.0°
CL1	C6	C5	H7	0.7°	0.1°
O2	C7	C6	C21	177.7°	179.9°
O2	C7	C6	C5	178.5°	179.9°
O2	C7	C21	CL2	2.2°	0.1°
O2	C7	C21	C22	178.2°	179.7°
C6	C7	C21	CL2	179.5°	179.9°
C6	C7	C21	C22	0.9°	0.4°
C7	C6	C5	C4	0.2°	0.1°
C7	C6	C5	H7	179.7°	179.9°
C21	C7	C6	C5	0.9°	0.2°
C7	C21	CL2	C22	179.6°	179.6°
C7	C21	C22	C4	0.3°	0.6°
C7	C21	C22	H18	179.7°	179.9°
C6	C5	C4	H7	180.0°	180.0°
C6	C5	C4	C22	0.4°	0.3°
C6	C5	C4	N1	179.5°	179.9°
CL2	C21	C22	C4	179.9°	179.8°
CL2	C21	C22	H18	0.1°	0.3°
C21	C22	C4	C5	0.4°	0.5°
C21	C22	C4	H18	180.0°	179.5°
C21	C22	C4	N1	179.6°	179.7°
C5	C4	C22	N1	179.1°	179.8°
C5	C4	N1	C3	105.2°	35.6°
C5	C4	N1	H8	74.8°	144.4°
C5	C4	C22	H18	179.6°	180.0°
C22	C4	N1	C3	73.9°	144.1°
C22	C4	C5	H7	179.6°	179.7°
C22	C4	N1	H8	106.1°	35.8°
C4	N1	C3	O1	0.7°	4.7°
C4	N1	C3	H8	180.0°	179.9°
C4	N1	C3	C2	179.0°	175.3°
N1	C4	C5	H7	0.5°	0.1°
N1	C4	C22	H18	0.5°	0.2°
O1	C3	N1	C2	179.7°	180.0°
O1	C3	C2	C1	62.5°	0.0°
O1	C3	N1	H8	179.3°	175.4°
O1	C3	C2	H9	176.4°	119.9°
O1	C3	C2	H10	58.5°	120.0°
N1	C3	C2	C1	117.1°	180.0°
N1	C3	C2	H9	3.9°	60.0°
N1	C3	C2	H10	121.8°	60.0°
C3	C2	C1	H9	121.0°	120.0°
C3	C2	C1	H10	121.0°	120.0°
C2	C3	N1	H8	1.0°	4.6°
C3	C2	H9	H10	116.8°	120.0°
C3	C2	C1	H11	180.0°	180.0°
C3	C2	C1	H12	60.0°	60.0°
C3	C2	C1	H13	60.0°	60.0°
C1	C2	H9	H10	116.8°	120.0°
C2	C1	H11	H12	120.0°	119.9°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
H3	C15	C16	H4	0.3°	0.0°
H9	C2	C1	H11	59.0°	60.0°
H9	C2	C1	H12	179.0°	180.0°
H9	C2	C1	H13	61.0°	60.0°
H10	C2	C1	H11	59.0°	60.0°
H10	C2	C1	H12	61.0°	60.0°
H10	C2	C1	H13	179.0°	180.0°
H11	C1	H12	H13	120.0°	120.0°
H15	C19	C20	H19	0.2°	0.2°
H16	C9	C10	H17	0.7°	0.3°

Release date:	2016-05-18
Definition date:	2016-01-25
Last modified:	2016-05-13
Release status:	REL
Processing site:	RCSB
Derived from:	5HK9