1U9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C16	sing	1.43Å	1.42Å
C16	C15	sing	1.53Å	1.57Å
C15	C14	sing	1.51Å	1.50Å
C19	C18	doub	1.36Å	1.38Å	Aromatic
C19	C20	sing	1.41Å	1.46Å	Aromatic
C18	C7	sing	1.41Å	1.47Å	Aromatic
N1	C1	doub	1.30Å	1.39Å
C21	C20	doub	1.40Å	1.42Å	Aromatic
C21	C2	sing	1.38Å	1.38Å	Aromatic
C17	C14	doub	1.38Å	1.43Å	Aromatic
C17	C10	sing	1.40Å	1.41Å	Aromatic
C20	C5	sing	1.42Å	1.43Å	Aromatic
C1	N2	sing	1.38Å	1.25Å
C1	C2	sing	1.48Å	1.52Å
C14	C13	sing	1.38Å	1.41Å	Aromatic
C2	C3	doub	1.40Å	1.47Å	Aromatic
C9	C10	sing	1.47Å	1.47Å
C9	C8	doub	1.34Å	1.36Å
C7	C8	sing	1.47Å	1.49Å
C7	C6	doub	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.40Å	1.43Å	Aromatic
C5	C6	sing	1.40Å	1.41Å	Aromatic
C5	C4	doub	1.41Å	1.45Å	Aromatic
C3	C4	sing	1.36Å	1.37Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
O	H16	sing	0.97Å	0.95Å
C16	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C13	H11	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C21	H20	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å
N2	H2	sing	0.97Å	1.00Å
N1	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C16	C15	106.6°	109.5°
C16	O	H16	109.5°	114.0°
O	C16	H14	110.2°	109.5°
O	C16	H15	110.2°	109.5°
C16	C15	C14	109.7°	109.5°
C15	C16	H14	110.2°	109.5°
C15	C16	H15	110.2°	109.5°
C16	C15	H13	109.4°	109.5°
C16	C15	H12	109.4°	109.5°
C15	C14	C17	119.6°	119.9°
C15	C14	C13	120.0°	119.9°
C14	C15	H13	109.4°	109.4°
C14	C15	H12	109.4°	109.5°
C18	C19	C20	120.0°	120.0°
C19	C18	C7	120.2°	120.8°
C19	C18	H18	119.9°	119.6°
C18	C19	H19	120.0°	120.0°
C19	C20	C21	121.2°	120.8°
C19	C20	C5	119.5°	119.7°
C20	C19	H19	120.0°	120.0°
C18	C7	C8	121.8°	119.7°
C18	C7	C6	119.3°	120.5°
C7	C18	H18	119.9°	119.6°
N1	C1	N2	124.9°	120.0°
N1	C1	C2	120.6°	120.0°
C1	N1	H1	112.0°	119.9°
C20	C21	C2	120.5°	119.5°
C21	C20	C5	119.3°	119.4°
C20	C21	H20	119.7°	120.2°
C21	C2	C1	120.9°	119.7°
C21	C2	C3	120.5°	120.5°
C2	C21	H20	119.7°	120.2°
C14	C17	C10	120.1°	119.8°
C17	C14	C13	120.4°	120.2°
C14	C17	H17	119.9°	120.1°
C17	C10	C9	117.3°	120.2°
C17	C10	C11	118.2°	119.7°
C10	C17	H17	120.0°	120.1°
C20	C5	C6	119.3°	119.4°
C20	C5	C4	119.7°	119.6°
N2	C1	C2	114.4°	120.0°
C1	N2	H3	120.0°	120.0°
C1	N2	H2	120.0°	120.0°
C1	C2	C3	118.4°	119.8°
C14	C13	C12	119.6°	120.3°
C14	C13	H11	120.2°	119.8°
C2	C3	C4	119.8°	120.8°
C2	C3	H4	120.1°	119.6°
C10	C9	C8	125.2°	120.0°
C9	C10	C11	124.2°	120.2°
C10	C9	H8	117.4°	120.0°
C9	C8	C7	126.9°	120.0°
C8	C9	H8	117.4°	120.0°
C9	C8	H7	116.5°	120.0°
C8	C7	C6	118.7°	119.7°
C7	C8	H7	116.6°	120.0°
C7	C6	C5	121.7°	119.5°
C7	C6	H6	119.2°	120.3°
C10	C11	C12	121.2°	119.9°
C10	C11	H9	119.4°	120.1°
C6	C5	C4	121.0°	120.9°
C5	C6	H6	119.2°	120.2°
C5	C4	C3	120.1°	120.1°
C5	C4	H5	119.9°	120.0°
C3	C4	H5	120.0°	120.0°
C4	C3	H4	120.1°	119.6°
C13	C12	C11	120.5°	120.1°
C12	C13	H11	120.2°	119.8°
C13	C12	H10	119.8°	119.9°
C11	C12	H10	119.7°	119.9°
C12	C11	H9	119.4°	120.0°
H14	C16	H15	109.5°	109.5°
H13	C15	H12	109.5°	109.5°
H3	N2	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C16	C15	H14	119.5°	120.0°
O	C16	C15	H15	119.6°	120.0°
O	C16	C15	C14	95.9°	180.0°
O	C16	H14	H15	121.4°	120.0°
O	C16	C15	H13	24.1°	60.0°
O	C16	C15	H12	144.0°	60.0°
C16	C15	C14	H13	120.0°	120.0°
C16	C15	C14	H12	120.0°	120.0°
C16	C15	C14	C17	108.0°	90.3°
C16	C15	C14	C13	72.5°	90.0°
C15	C16	O	H16	180.0°	180.0°
C15	C16	H14	H15	121.3°	120.0°
C16	C15	H13	H12	119.9°	120.0°
C15	C14	C17	C13	179.5°	179.7°
C15	C14	C17	C10	179.8°	179.7°
C15	C14	C13	C12	178.9°	180.0°
C14	C15	C16	H14	144.5°	60.0°
C14	C15	C16	H15	23.6°	60.0°
C14	C15	H13	H12	119.9°	120.0°
C15	C14	C13	H11	1.2°	0.0°
C15	C14	C17	H17	0.1°	0.0°
C18	C19	C20	H19	180.0°	179.9°
C19	C18	C7	H18	180.0°	180.0°
C18	C19	C20	C21	179.9°	180.0°
C18	C19	C20	C5	0.9°	0.1°
C19	C18	C7	C8	175.5°	180.0°
C19	C18	C7	C6	0.2°	0.3°
C20	C19	C18	C7	1.6°	0.1°
C19	C20	C21	C5	179.2°	179.9°
C19	C20	C21	C2	178.5°	179.6°
C19	C20	C5	C6	1.5°	0.1°
C19	C20	C5	C4	179.7°	179.9°
C20	C19	C18	H18	178.4°	180.0°
C19	C20	C21	H20	1.5°	0.1°
C18	C7	C8	C9	8.9°	0.3°
C18	C7	C8	C6	175.3°	179.7°
C18	C7	C6	C5	2.6°	0.3°
C18	C7	C8	H7	171.0°	179.7°
C18	C7	C6	H6	177.4°	179.8°
C7	C18	C19	H19	178.4°	179.9°
N1	C1	C2	C21	32.6°	0.0°
N1	C1	N2	C2	177.1°	180.0°
N1	C1	C2	C3	151.2°	179.5°
N1	C1	N2	H3	177.0°	180.0°
N1	C1	N2	H2	3.0°	0.1°
C20	C21	C2	H20	180.0°	179.7°
C20	C21	C2	C1	176.5°	180.0°
C20	C21	C2	C3	0.4°	0.6°
C21	C20	C5	C6	177.8°	180.0°
C21	C20	C5	C4	0.5°	0.2°
C21	C20	C19	H19	0.2°	0.1°
C2	C21	C20	C5	0.7°	0.5°
C21	C2	C1	N2	150.2°	180.0°
C21	C2	C1	C3	176.2°	179.4°
C21	C2	C3	C4	1.1°	0.3°
C21	C2	C3	H4	178.9°	179.7°
C14	C17	C10	H17	180.0°	179.7°
C14	C17	C10	C9	171.8°	180.0°
C14	C17	C10	C11	1.3°	0.5°
C17	C14	C13	C12	0.6°	0.3°
C17	C14	C15	H13	12.1°	149.7°
C17	C14	C15	H12	132.0°	29.7°
C17	C14	C13	H11	179.3°	179.8°
C10	C17	C14	C13	0.6°	0.5°
C17	C10	C9	C11	172.7°	179.5°
C17	C10	C9	C8	159.5°	180.0°
C17	C10	C11	C12	0.8°	0.3°
C17	C10	C11	H9	179.2°	179.8°
C17	C10	C9	H8	20.5°	0.0°
C20	C5	C6	C7	3.3°	0.1°
C20	C5	C6	C4	178.2°	179.8°
C20	C5	C4	C3	2.0°	0.1°
C20	C5	C6	H6	176.8°	179.9°
C5	C20	C19	H19	179.1°	179.8°
C20	C5	C4	H5	178.0°	180.0°
C5	C20	C21	H20	179.3°	179.8°
N2	C1	C2	C3	26.0°	0.5°
C1	N2	H3	H2	180.0°	179.9°
N2	C1	N1	H1	176.9°	180.0°
C1	C2	C3	C4	175.1°	179.7°
C1	C2	C3	H4	4.9°	0.2°
C1	C2	C21	H20	3.5°	0.3°
C2	C1	N2	H3	0.0°	0.0°
C2	C1	N2	H2	180.0°	179.9°
C2	C1	N1	H1	0.0°	0.0°
C14	C13	C12	H11	180.0°	179.9°
C14	C13	C12	C11	1.2°	0.1°
C13	C14	C15	H13	167.5°	30.0°
C13	C14	C15	H12	47.5°	150.0°
C14	C13	C12	H10	178.8°	180.0°
C13	C14	C17	H17	179.4°	179.8°
C2	C3	C4	C5	2.3°	0.1°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	H5	177.7°	180.0°
C3	C2	C21	H20	179.6°	179.8°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	C7	177.2°	180.0°
C9	C10	C11	C12	171.9°	179.8°
C9	C10	C11	H9	8.2°	0.3°
C9	C10	C17	H17	8.2°	0.3°
C10	C9	C8	H7	2.7°	0.0°
C9	C8	C7	H7	180.0°	180.0°
C9	C8	C7	C6	175.7°	180.0°
C8	C9	C10	C11	13.2°	0.5°
C8	C7	C6	C5	178.1°	180.0°
C7	C8	C9	H8	2.7°	0.0°
C8	C7	C6	H6	1.9°	0.1°
C8	C7	C18	H18	4.5°	0.1°
C7	C6	C5	H6	180.0°	179.9°
C7	C6	C5	C4	178.5°	179.7°
C6	C7	C8	H7	4.3°	0.0°
C6	C7	C18	H18	179.8°	179.8°
C10	C11	C12	C13	0.5°	0.1°
C10	C11	C12	H9	180.0°	179.9°
C10	C11	C12	H10	179.5°	180.0°
C11	C10	C17	H17	178.7°	179.8°
C11	C10	C9	H8	166.8°	179.5°
C6	C5	C4	C3	176.2°	179.8°
C6	C5	C4	H5	3.8°	0.2°
C5	C4	C3	H5	180.0°	179.9°
C4	C5	C6	H6	1.5°	0.2°
C5	C4	C3	H4	177.7°	180.0°
C13	C12	C11	H10	180.0°	180.0°
C13	C12	C11	H9	179.5°	180.0°
C11	C12	C13	H11	178.8°	180.0°
H16	O	C16	H14	60.4°	60.0°
H16	O	C16	H15	60.5°	60.0°
H14	C16	C15	H13	95.4°	180.0°
H14	C16	C15	H12	24.5°	60.0°
H15	C16	C15	H13	143.7°	60.0°
H15	C16	C15	H12	96.4°	180.0°
H11	C13	C12	H10	1.2°	0.0°
H10	C12	C11	H9	0.5°	0.1°
H8	C9	C8	H7	177.3°	180.0°
H18	C18	C19	H19	1.6°	0.1°
H5	C4	C3	H4	2.3°	0.0°

Definition date:	2012-07-01
Last modified:	2012-08-17
Release status:	REL
Processing site:	RCSB
Derived from:	4FUJ