1WW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.38Å	1.39Å	Aromatic
C1	C4	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
CL1	C17	sing	1.74Å	1.76Å
C8	C2	sing	1.51Å	1.53Å
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C5	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C6	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	I7	sing	2.10Å	2.10Å
N9	C8	sing	1.47Å	1.45Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
N9	C10	sing	1.35Å	1.32Å
N9	HN9	sing	0.97Å	1.00Å
C13	C10	sing	1.47Å	1.50Å
C10	O11	doub	1.22Å	1.23Å
C15	C12	doub	1.39Å	1.39Å	Aromatic
O19	C12	sing	1.36Å	1.36Å
C12	C13	sing	1.40Å	1.39Å	Aromatic
C13	C14	doub	1.40Å	1.39Å	Aromatic
C16	C14	sing	1.38Å	1.38Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C17	sing	1.38Å	1.38Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C17	C16	doub	1.39Å	1.37Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C20	O19	sing	1.43Å	1.42Å
C20	C21	sing	1.51Å	1.52Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
O22	C21	doub	1.21Å	1.25Å
C21	O23	sing	1.34Å	1.25Å
O23	HO23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C4	120.6°	120.0°
C2	C1	H1	119.7°	120.0°
C1	C2	C8	122.1°	120.0°
C1	C2	C3	119.0°	120.0°
C4	C1	H1	119.7°	120.0°
C1	C4	C6	119.7°	120.0°
C1	C4	H4	120.2°	120.0°
CL1	C17	C15	118.6°	119.8°
CL1	C17	C16	118.7°	119.8°
C8	C2	C3	118.9°	120.0°
C2	C8	N9	109.3°	109.5°
C2	C8	H8	109.5°	109.5°
C2	C8	H8A	109.5°	109.5°
C2	C3	C5	121.0°	120.0°
C2	C3	H3	119.5°	119.9°
C5	C3	H3	119.5°	120.1°
C3	C5	C6	119.5°	120.0°
C3	C5	H5	120.3°	120.0°
C6	C4	H4	120.1°	120.0°
C4	C6	C5	120.2°	120.0°
C4	C6	I7	119.0°	120.0°
C6	C5	H5	120.2°	120.0°
C5	C6	I7	120.7°	120.0°
N9	C8	H8	109.5°	109.5°
N9	C8	H8A	109.5°	109.5°
C8	N9	C10	123.9°	120.0°
C8	N9	HN9	118.1°	120.0°
H8	C8	H8A	109.5°	109.4°
C10	N9	HN9	118.0°	120.0°
N9	C10	C13	118.6°	120.0°
N9	C10	O11	120.4°	120.0°
C13	C10	O11	120.8°	120.0°
C10	C13	C12	124.1°	120.2°
C10	C13	C14	115.9°	120.2°
C15	C12	O19	121.9°	120.1°
C15	C12	C13	119.5°	119.7°
C12	C15	C17	119.1°	120.1°
C12	C15	H15	120.5°	119.9°
O19	C12	C13	118.6°	120.2°
C12	O19	C20	119.8°	117.0°
C12	C13	C14	119.9°	119.7°
C13	C14	C16	121.1°	119.9°
C13	C14	H14	119.4°	120.0°
C16	C14	H14	119.5°	120.0°
C14	C16	C17	117.8°	120.2°
C14	C16	H16	121.1°	119.8°
C17	C15	H15	120.5°	120.0°
C15	C17	C16	122.7°	120.4°
C17	C16	H16	121.1°	119.9°
O19	C20	C21	111.0°	109.5°
O19	C20	H20	109.1°	109.4°
O19	C20	H20A	109.1°	109.5°
C21	C20	H20	109.1°	109.5°
C21	C20	H20A	109.1°	109.4°
C20	C21	O22	115.6°	120.0°
C20	C21	O23	118.8°	120.0°
H20	C20	H20A	109.5°	109.5°
O22	C21	O23	125.6°	120.0°
C21	O23	HO23	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C4	H1	180.0°	179.8°
C1	C2	C8	C3	179.2°	180.0°
C1	C2	C3	C5	1.0°	0.0°
C1	C2	C3	H3	179.0°	180.0°
C2	C1	C4	C6	0.8°	0.3°
C2	C1	C4	H4	179.2°	179.7°
C1	C2	C8	N9	21.8°	90.0°
C1	C2	C8	H8	98.1°	150.0°
C1	C2	C8	H8A	141.8°	30.0°
C4	C1	C2	C8	180.0°	180.0°
C4	C1	C2	C3	0.8°	0.0°
C1	C4	C6	H4	180.0°	180.0°
C1	C4	C6	C5	1.0°	0.6°
C1	C4	C6	I7	175.2°	180.0°
H1	C1	C2	C8	0.0°	0.3°
H1	C1	C2	C3	179.2°	179.7°
H1	C1	C4	C6	179.2°	180.0°
H1	C1	C4	H4	0.8°	0.0°
CL1	C17	C15	C12	179.6°	180.0°
CL1	C17	C16	C14	179.7°	180.0°
CL1	C17	C15	C16	179.9°	180.0°
CL1	C17	C15	H15	0.3°	0.0°
CL1	C17	C16	H16	0.3°	0.1°
C8	C2	C3	C5	179.8°	180.0°
C8	C2	C3	H3	0.3°	0.0°
C2	C8	N9	H8	119.9°	120.0°
C2	C8	N9	H8A	120.0°	120.0°
C2	C8	H8	H8A	120.1°	120.0°
C2	C8	N9	C10	97.0°	180.0°
C2	C8	N9	HN9	83.0°	0.0°
C2	C3	C5	H3	180.0°	180.0°
C2	C3	C5	C6	1.2°	0.3°
C2	C3	C5	H5	178.8°	180.0°
C3	C2	C8	N9	157.4°	90.0°
C3	C2	C8	H8	82.7°	30.0°
C3	C2	C8	H8A	37.4°	150.0°
C3	C5	C6	C4	1.2°	0.6°
C3	C5	C6	H5	180.0°	179.7°
C3	C5	C6	I7	174.9°	180.0°
H3	C3	C5	C6	178.8°	179.7°
H3	C3	C5	H5	1.2°	0.0°
C4	C6	C5	I7	176.1°	179.4°
C4	C6	C5	H5	178.8°	179.7°
H4	C4	C6	C5	179.0°	179.4°
H4	C4	C6	I7	4.8°	0.0°
H5	C5	C6	I7	5.1°	0.3°
N9	C8	H8	H8A	120.1°	120.0°
C8	N9	C10	HN9	180.0°	180.0°
C8	N9	C10	C13	175.2°	180.0°
C8	N9	C10	O11	0.8°	0.0°
H8	C8	N9	C10	23.0°	60.0°
H8	C8	N9	HN9	157.1°	120.0°
H8A	C8	N9	C10	143.0°	60.0°
H8A	C8	N9	HN9	37.0°	120.0°
N9	C10	C13	O11	174.4°	180.0°
N9	C10	C13	C12	22.1°	180.0°
N9	C10	C13	C14	154.0°	0.0°
HN9	N9	C10	C13	4.7°	0.0°
HN9	N9	C10	O11	179.2°	180.0°
C10	C13	C12	C15	176.9°	180.0°
C10	C13	C12	O19	5.2°	0.3°
C10	C13	C12	C14	175.9°	180.0°
C10	C13	C14	C16	177.3°	180.0°
C10	C13	C14	H14	2.7°	0.0°
O11	C10	C13	C12	163.5°	0.0°
O11	C10	C13	C14	20.4°	180.0°
C15	C12	O19	C13	177.8°	179.8°
C15	C12	C13	C14	1.0°	0.0°
C12	C15	C17	H15	180.0°	180.0°
C12	C15	C17	C16	0.5°	0.0°
C15	C12	O19	C20	14.9°	0.2°
O19	C12	C13	C14	178.9°	179.8°
O19	C12	C15	C17	178.0°	179.8°
O19	C12	C15	H15	1.9°	0.3°
C12	O19	C20	C21	75.4°	179.9°
C12	O19	C20	H20	44.8°	60.0°
C12	O19	C20	H20A	164.4°	60.0°
C12	C13	C14	C16	1.1°	0.0°
C12	C13	C14	H14	178.9°	180.0°
C13	C12	C15	C17	0.2°	0.0°
C13	C12	C15	H15	179.8°	180.0°
C13	C12	O19	C20	167.3°	180.0°
C13	C14	C16	H14	180.0°	180.0°
C13	C14	C16	C17	0.4°	0.0°
C13	C14	C16	H16	179.6°	180.0°
C14	C16	C17	C15	0.4°	0.0°
C14	C16	C17	H16	180.0°	180.0°
H14	C14	C16	C17	179.6°	180.0°
H14	C14	C16	H16	0.4°	0.0°
C15	C17	C16	H16	179.6°	180.0°
H15	C15	C17	C16	179.5°	180.0°
O19	C20	C21	H20	120.2°	120.0°
O19	C20	C21	H20A	120.2°	120.0°
O19	C20	H20	H20A	119.3°	120.0°
O19	C20	C21	O22	168.0°	0.1°
O19	C20	C21	O23	13.8°	180.0°
C21	C20	H20	H20A	119.3°	120.0°
C20	C21	O22	O23	178.1°	179.9°
C20	C21	O23	HO23	178.0°	180.0°
H20	C20	C21	O22	47.8°	119.9°
H20	C20	C21	O23	134.0°	60.0°
H20A	C20	C21	O22	71.8°	120.0°
H20A	C20	C21	O23	106.5°	60.1°
O22	C21	O23	HO23	0.0°	0.1°

Release date:	2014-04-30
Definition date:	2013-07-16
Last modified:	2014-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	4LAZ