1WU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N9	C8	sing	1.47Å	1.52Å
C8	C6	sing	1.51Å	1.61Å
C4	C6	doub	1.38Å	1.41Å	Aromatic
C4	C2	sing	1.38Å	1.41Å	Aromatic
C6	C5	sing	1.38Å	1.41Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C5	C3	doub	1.38Å	1.39Å	Aromatic
C1	C3	sing	1.39Å	1.37Å	Aromatic
C1	O10	sing	1.36Å	1.37Å
C3	F7	sing	1.35Å	1.34Å
O10	C15	sing	1.36Å	1.39Å
C15	C13	doub	1.39Å	1.40Å	Aromatic
C15	C16	sing	1.39Å	1.42Å	Aromatic
C13	C11	sing	1.39Å	1.38Å	Aromatic
O20	B17	sing	1.42Å	1.49Å
C16	C14	doub	1.38Å	1.42Å	Aromatic
C11	B17	sing	1.57Å	1.56Å
C11	C12	doub	1.39Å	1.35Å	Aromatic
B17	O19	sing	1.42Å	1.50Å
C14	C12	sing	1.38Å	1.38Å	Aromatic
C12	C18	sing	1.51Å	1.52Å
O19	C18	sing	1.43Å	1.43Å
C5	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
N9	H4	sing	1.01Å	1.00Å
N9	H5	sing	1.01Å	1.00Å
C4	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.09Å	1.10Å
O20	H13	sing	0.97Å	0.95Å
C18	H6	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N9	C8	C6	112.6°	109.5°
N9	C8	H2	108.7°	109.5°
N9	C8	H3	108.7°	109.5°
C8	N9	H4	109.5°	111.0°
C8	N9	H5	109.4°	111.0°
C8	C6	C4	121.2°	119.9°
C8	C6	C5	121.3°	119.9°
C6	C8	H2	108.7°	109.4°
C6	C8	H3	108.7°	109.5°
C6	C4	C2	121.3°	120.1°
C4	C6	C5	117.5°	120.1°
C6	C4	H7	119.3°	119.9°
C4	C2	C1	119.2°	119.9°
C2	C4	H7	119.3°	119.9°
C4	C2	H8	120.4°	120.1°
C6	C5	C3	120.3°	120.0°
C6	C5	H1	119.8°	120.0°
C2	C1	C3	119.8°	119.9°
C2	C1	O10	124.8°	120.0°
C1	C2	H8	120.4°	120.0°
C5	C3	C1	121.9°	119.9°
C5	C3	F7	121.4°	120.1°
C3	C5	H1	119.8°	120.0°
C3	C1	O10	115.4°	120.1°
C1	C3	F7	116.7°	120.0°
C1	O10	C15	126.7°	118.0°
O10	C15	C13	117.1°	120.0°
O10	C15	C16	124.3°	120.1°
C13	C15	C16	118.6°	120.0°
C15	C13	C11	118.9°	119.6°
C15	C13	H9	120.6°	120.2°
C15	C16	C14	120.2°	120.3°
C15	C16	H10	119.9°	119.9°
C13	C11	B17	128.6°	132.9°
C13	C11	C12	123.3°	120.2°
C11	C13	H9	120.5°	120.2°
O20	B17	C11	126.3°	126.5°
O20	B17	O19	128.5°	126.5°
B17	O20	H13	109.5°	114.0°
C16	C14	C12	119.1°	120.1°
C14	C16	H10	119.9°	119.8°
C16	C14	H11	120.5°	120.0°
B17	C11	C12	108.1°	106.9°
C11	B17	O19	105.2°	107.1°
C11	C12	C14	120.0°	119.8°
C11	C12	C18	110.9°	107.9°
B17	O19	C18	108.0°	108.8°
C14	C12	C18	129.1°	132.3°
C12	C14	H11	120.5°	119.9°
C12	C18	O19	107.8°	109.4°
C12	C18	H12	109.9°	109.5°
C12	C18	H6	109.9°	109.4°
O19	C18	H12	109.9°	109.5°
O19	C18	H6	109.9°	109.5°
H2	C8	H3	109.5°	109.4°
H4	N9	H5	109.4°	111.0°
H12	C18	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N9	C8	C6	H2	120.5°	120.0°
N9	C8	C6	H3	120.4°	120.0°
N9	C8	C6	C4	121.4°	90.0°
N9	C8	C6	C5	58.5°	90.0°
N9	C8	H2	H3	118.6°	120.0°
C8	N9	H4	H5	120.0°	123.9°
C8	C6	C4	C5	179.9°	179.9°
C8	C6	C4	C2	179.6°	180.0°
C8	C6	C5	C3	179.9°	179.9°
C8	C6	C5	H1	0.0°	0.1°
C6	C8	H2	H3	118.6°	120.0°
C6	C8	N9	H4	180.0°	56.0°
C6	C8	N9	H5	60.0°	180.0°
C8	C6	C4	H7	0.4°	0.1°
C6	C4	C2	H7	180.0°	180.0°
C6	C4	C2	C1	0.9°	0.3°
C4	C6	C5	C3	0.2°	0.0°
C4	C6	C5	H1	179.8°	180.0°
C4	C6	C8	H2	0.9°	30.1°
C4	C6	C8	H3	118.2°	150.0°
C6	C4	C2	H8	179.1°	180.0°
C2	C4	C6	C5	0.3°	0.0°
C4	C2	C1	H8	180.0°	179.7°
C4	C2	C1	C3	1.0°	0.6°
C4	C2	C1	O10	180.0°	180.0°
C6	C5	C3	H1	180.0°	180.0°
C6	C5	C3	C1	0.0°	0.3°
C6	C5	C3	F7	179.8°	180.0°
C5	C6	C8	H2	179.0°	150.0°
C5	C6	C8	H3	61.9°	30.1°
C5	C6	C4	H7	179.7°	180.0°
C2	C1	C3	C5	0.6°	0.6°
C2	C1	C3	O10	179.1°	179.4°
C2	C1	C3	F7	179.5°	179.7°
C2	C1	O10	C15	39.8°	0.6°
C1	C2	C4	H7	179.1°	179.7°
C5	C3	C1	F7	179.8°	179.7°
C5	C3	C1	O10	179.7°	180.0°
C3	C1	O10	C15	141.2°	180.0°
C1	C3	C5	H1	180.0°	179.7°
C3	C1	C2	H8	179.0°	179.7°
O10	C1	C3	F7	0.5°	0.3°
C1	O10	C15	C13	141.4°	90.0°
C1	O10	C15	C16	39.6°	90.2°
O10	C1	C2	H8	0.0°	0.3°
F7	C3	C5	H1	0.1°	0.0°
O10	C15	C13	C16	179.0°	179.7°
O10	C15	C13	C11	179.3°	180.0°
O10	C15	C16	C14	179.3°	180.0°
O10	C15	C13	H9	0.7°	0.0°
O10	C15	C16	H10	0.7°	0.1°
C15	C13	C11	H9	180.0°	180.0°
C13	C15	C16	C14	0.4°	0.3°
C15	C13	C11	B17	179.0°	179.5°
C15	C13	C11	C12	0.1°	0.0°
C13	C15	C16	H10	179.6°	179.8°
C16	C15	C13	C11	0.2°	0.3°
C15	C16	C14	H10	180.0°	179.9°
C15	C16	C14	C12	0.4°	0.0°
C16	C15	C13	H9	179.8°	179.7°
C15	C16	C14	H11	179.6°	180.0°
C13	C11	B17	O20	1.5°	0.2°
C13	C11	B17	C12	179.2°	179.6°
C13	C11	B17	O19	177.7°	179.9°
C13	C11	C12	C14	0.1°	0.3°
C13	C11	C12	C18	179.4°	180.0°
O20	B17	C11	O19	179.2°	179.8°
O20	B17	C11	C12	179.3°	179.8°
O20	B17	O19	C18	178.2°	180.0°
C16	C14	C12	C11	0.2°	0.3°
C16	C14	C12	H11	180.0°	180.0°
C16	C14	C12	C18	179.4°	180.0°
B17	C11	C12	C14	179.1°	179.9°
B17	C11	C12	C18	0.2°	0.3°
C11	B17	O19	C18	2.6°	0.2°
B17	C11	C13	H9	1.0°	0.5°
C11	B17	O20	H13	179.0°	179.8°
C12	C11	B17	O19	1.5°	0.3°
C11	C12	C14	C18	179.2°	179.7°
C11	C12	C18	O19	1.9°	0.2°
C12	C11	C13	H9	179.9°	180.0°
C11	C12	C14	H11	179.7°	179.8°
C11	C12	C18	H12	121.6°	119.8°
C11	C12	C18	H6	117.9°	120.2°
B17	O19	C18	C12	2.8°	0.0°
B17	O19	C18	H12	122.5°	120.0°
O19	B17	O20	H13	0.0°	0.0°
B17	O19	C18	H6	116.9°	119.9°
C14	C12	C18	O19	177.3°	179.9°
C12	C14	C16	H10	179.6°	179.9°
C14	C12	C18	H12	57.6°	59.9°
C14	C12	C18	H6	62.9°	60.1°
C12	C18	O19	H12	119.7°	120.0°
C12	C18	O19	H6	119.7°	119.9°
C18	C12	C14	H11	0.6°	0.1°
C12	C18	H12	H6	120.7°	120.0°
O19	C18	H12	H6	120.8°	120.1°
H2	C8	N9	H4	59.5°	64.0°
H2	C8	N9	H5	60.4°	60.0°
H3	C8	N9	H4	59.6°	176.1°
H3	C8	N9	H5	179.5°	60.0°
H7	C4	C2	H8	0.9°	0.0°
H10	C16	C14	H11	0.4°	0.0°

Release date:	2013-10-02
Definition date:	2013-07-12
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	4L6Q