LEW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.40Å	1.41Å	Aromatic
C18	C13	sing	1.42Å	1.40Å	Aromatic
C18	C9	sing	1.42Å	1.41Å	Aromatic
C16	C17	sing	1.36Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	C15	doub	1.39Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	C14	sing	1.36Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C14	C13	doub	1.41Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	C12	sing	1.41Å	1.40Å	Aromatic
C12	C11	doub	1.36Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C10	C11	sing	1.39Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C8	C9	sing	1.48Å	1.39Å	Aromatic
C7	C8	doub	1.37Å	1.33Å	Aromatic
C8	N3	sing	1.35Å	1.33Å	Aromatic
N1	C7	sing	1.35Å	1.33Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
N2	N3	doub	1.29Å	1.23Å	Aromatic
N1	N2	sing	1.29Å	1.23Å	Aromatic
C1	N1	sing	1.47Å	1.48Å
C2	C1	sing	1.53Å	1.54Å
C1	O5	sing	1.43Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C5	O5	sing	1.43Å	1.45Å
C4	C5	sing	1.53Å	1.55Å
C5	C6	sing	1.53Å	1.53Å
C5	H5	sing	1.09Å	1.10Å
O6	C6	sing	1.43Å	1.44Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
O4	C4	sing	1.43Å	1.42Å
C3	C4	sing	1.53Å	1.54Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
O3	C3	sing	1.43Å	1.43Å
C3	C2	sing	1.53Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
O2	C2	sing	1.43Å	1.44Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C18	C13	119.6°	119.4°
C17	C18	C9	120.9°	121.3°
C18	C17	C16	120.6°	119.7°
C18	C17	H17	119.7°	120.1°
C13	C18	C9	119.5°	119.3°
C18	C13	C14	119.6°	119.3°
C18	C13	C12	120.1°	119.5°
C18	C9	C10	120.2°	119.3°
C18	C9	C8	118.9°	120.4°
C16	C17	H17	119.7°	120.1°
C17	C16	C15	119.6°	120.9°
C17	C16	H16	120.2°	119.5°
C15	C16	H16	120.2°	119.5°
C16	C15	C14	120.1°	120.9°
C16	C15	H15	120.0°	119.5°
C14	C15	H15	120.0°	119.6°
C15	C14	C13	120.5°	119.7°
C15	C14	H14	119.7°	120.1°
C13	C14	H14	119.7°	120.2°
C14	C13	C12	120.3°	121.2°
C13	C12	C11	120.2°	120.1°
C13	C12	H12	119.9°	120.0°
C11	C12	H12	119.9°	120.0°
C12	C11	C10	119.8°	121.1°
C12	C11	H11	120.1°	119.4°
C10	C11	H11	120.1°	119.5°
C11	C10	C9	120.1°	120.8°
C11	C10	H10	119.9°	119.7°
C9	C10	H10	120.0°	119.6°
C10	C9	C8	120.8°	120.4°
C9	C8	C7	130.1°	126.9°
C9	C8	N3	123.5°	126.9°
C7	C8	N3	106.2°	106.2°
C8	C7	N1	104.0°	106.0°
C8	C7	H7	128.0°	127.0°
C8	N3	N2	109.1°	108.8°
N1	C7	H7	128.0°	127.0°
C7	N1	N2	110.2°	108.5°
C7	N1	C1	131.0°	125.8°
N3	N2	N1	110.5°	110.5°
N2	N1	C1	118.8°	125.7°
N1	C1	C2	115.4°	109.5°
N1	C1	O5	113.1°	109.5°
N1	C1	H1	101.9°	109.5°
C2	C1	O5	107.9°	109.5°
C2	C1	H1	107.9°	109.5°
C1	C2	C3	108.5°	109.2°
C1	C2	O2	111.0°	109.6°
C1	C2	H2	109.5°	109.5°
O5	C1	H1	110.4°	109.5°
C1	O5	C5	109.6°	114.0°
O5	C5	C4	111.9°	109.5°
O5	C5	C6	106.5°	109.4°
O5	C5	H5	111.4°	109.5°
C4	C5	C6	113.6°	109.4°
C4	C5	H5	103.9°	109.5°
C5	C4	O4	109.9°	109.5°
C5	C4	C3	112.4°	109.1°
C5	C4	H4	106.8°	109.5°
C6	C5	H5	109.6°	109.4°
C5	C6	O6	110.9°	109.4°
C5	C6	H6	109.0°	109.5°
C5	C6	H6A	108.7°	109.5°
O6	C6	H6	109.0°	109.5°
O6	C6	H6A	108.7°	109.5°
C6	O6	HO6	109.5°	114.0°
H6	C6	H6A	110.5°	109.4°
O4	C4	C3	108.2°	109.6°
O4	C4	H4	111.1°	109.6°
C4	O4	HO4	109.5°	114.0°
C3	C4	H4	108.5°	109.5°
C4	C3	O3	110.7°	109.6°
C4	C3	C2	110.6°	109.0°
C4	C3	H3	108.0°	109.5°
O3	C3	C2	110.0°	109.5°
O3	C3	H3	108.6°	109.6°
C3	O3	HO3	109.5°	114.0°
C2	C3	H3	108.7°	109.5°
C3	C2	O2	110.6°	109.5°
C3	C2	H2	109.9°	109.5°
O2	C2	H2	107.3°	109.6°
C2	O2	HO2	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C18	C13	C9	178.4°	179.7°
C18	C17	C16	H17	180.0°	180.0°
C18	C17	C16	C15	0.0°	0.0°
C18	C17	C16	H16	180.0°	180.0°
C17	C18	C13	C14	0.5°	0.1°
C17	C18	C13	C12	179.8°	179.7°
C17	C18	C9	C10	178.9°	179.7°
C17	C18	C9	C8	3.8°	0.3°
C13	C18	C17	C16	0.1°	0.0°
C13	C18	C17	H17	179.9°	180.0°
C18	C13	C14	C15	0.8°	0.1°
C18	C13	C14	C12	179.7°	179.8°
C18	C13	C14	H14	179.2°	180.0°
C18	C13	C12	C11	0.0°	0.0°
C18	C13	C12	H12	180.0°	180.0°
C13	C18	C9	C10	2.7°	0.0°
C13	C18	C9	C8	177.8°	180.0°
C9	C18	C17	C16	178.5°	179.7°
C9	C18	C17	H17	1.5°	0.3°
C9	C18	C13	C14	178.9°	179.8°
C9	C18	C13	C12	1.4°	0.0°
C18	C9	C10	C11	2.6°	0.0°
C18	C9	C10	C8	175.1°	180.0°
C18	C9	C10	H10	177.4°	180.0°
C18	C9	C8	C7	50.4°	179.7°
C18	C9	C8	N3	124.8°	0.1°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	C14	0.3°	0.1°
C17	C16	C15	H15	179.7°	180.0°
H17	C17	C16	C15	180.0°	180.0°
H17	C17	C16	H16	0.0°	0.0°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	0.7°	0.1°
C16	C15	C14	H14	179.3°	180.0°
H16	C16	C15	C14	179.7°	179.9°
H16	C16	C15	H15	0.3°	0.0°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	C12	179.5°	179.7°
H15	C15	C14	C13	179.3°	179.9°
H15	C15	C14	H14	0.7°	0.1°
C14	C13	C12	C11	179.7°	179.8°
C14	C13	C12	H12	0.3°	0.2°
H14	C14	C13	C12	0.5°	0.2°
C13	C12	C11	H12	180.0°	180.0°
C13	C12	C11	C10	0.1°	0.0°
C13	C12	C11	H11	179.9°	180.0°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	C9	1.2°	0.0°
C12	C11	C10	H10	178.8°	180.0°
H12	C12	C11	C10	179.9°	180.0°
H12	C12	C11	H11	0.1°	0.0°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	C8	177.7°	180.0°
H11	C11	C10	C9	178.8°	180.0°
H11	C11	C10	H10	1.1°	0.0°
C10	C9	C8	C7	134.5°	0.3°
C10	C9	C8	N3	50.4°	179.9°
H10	C10	C9	C8	2.4°	0.1°
C9	C8	C7	N3	175.8°	179.7°
C9	C8	C7	N1	176.9°	180.0°
C9	C8	C7	H7	3.1°	0.1°
C9	C8	N3	N2	177.2°	180.0°
C8	C7	N1	H7	180.0°	179.9°
C7	C8	N3	N2	1.1°	0.3°
C8	C7	N1	N2	0.8°	0.2°
C8	C7	N1	C1	179.7°	179.9°
N3	C8	C7	N1	1.1°	0.3°
N3	C8	C7	H7	178.9°	179.8°
C8	N3	N2	N1	0.6°	0.2°
C7	N1	N2	N3	0.2°	0.0°
C7	N1	N2	C1	179.1°	179.8°
C7	N1	C1	C2	26.6°	125.0°
C7	N1	C1	O5	98.3°	115.0°
C7	N1	C1	H1	143.2°	5.0°
H7	C7	N1	N2	179.2°	179.9°
H7	C7	N1	C1	0.3°	0.0°
N3	N2	N1	C1	179.2°	179.9°
N2	N1	C1	C2	152.2°	54.8°
N2	N1	C1	O5	82.9°	65.2°
N2	N1	C1	H1	35.6°	174.8°
N1	C1	C2	O5	127.6°	120.0°
N1	C1	C2	H1	113.1°	120.0°
N1	C1	O5	H1	113.5°	120.0°
N1	C1	O5	C5	161.6°	178.9°
N1	C1	C2	C3	165.6°	177.6°
N1	C1	C2	O2	43.9°	62.5°
N1	C1	C2	H2	74.4°	57.8°
C2	C1	O5	H1	117.6°	120.0°
C2	C1	O5	C5	69.5°	61.2°
C1	C2	C3	C4	54.1°	56.9°
C1	C2	C3	O3	176.8°	176.8°
C1	C2	C3	O2	122.0°	120.0°
C1	C2	C3	H2	119.7°	119.8°
C1	C2	C3	H3	64.3°	62.9°
C1	C2	O2	H2	119.6°	120.2°
C1	C2	O2	HO2	17.4°	179.7°
C1	O5	C5	C4	59.7°	61.2°
C1	O5	C5	C6	175.6°	178.9°
C1	O5	C5	H5	56.1°	58.9°
O5	C1	C2	C3	66.7°	57.6°
O5	C1	C2	O2	171.5°	177.5°
O5	C1	C2	H2	53.2°	62.3°
H1	C1	O5	C5	48.1°	58.8°
H1	C1	C2	C3	52.5°	62.4°
H1	C1	C2	O2	69.3°	57.5°
H1	C1	C2	H2	172.4°	177.7°
O5	C5	C4	C6	120.6°	119.9°
O5	C5	C4	H5	120.3°	120.1°
O5	C5	C6	H5	120.6°	120.0°
O5	C5	C6	O6	73.3°	65.0°
O5	C5	C6	H6	46.7°	175.0°
O5	C5	C6	H6A	167.3°	55.0°
O5	C5	C4	O4	167.9°	177.6°
O5	C5	C4	C3	47.3°	57.7°
O5	C5	C4	H4	71.5°	62.2°
C4	C5	C6	H5	115.8°	120.0°
C4	C5	C6	O6	50.4°	175.1°
C4	C5	C6	H6	170.4°	55.0°
C4	C5	C6	H6A	69.1°	64.9°
C5	C4	O4	C3	123.0°	119.7°
C5	C4	O4	H4	117.9°	120.2°
C5	C4	C3	H4	117.9°	119.9°
C5	C4	O4	HO4	14.7°	180.0°
C5	C4	C3	O3	167.4°	176.8°
C5	C4	C3	C2	45.1°	57.0°
C5	C4	C3	H3	73.8°	62.9°
C5	C6	O6	H6	120.0°	120.0°
C5	C6	O6	H6A	119.5°	120.0°
C5	C6	H6	H6A	119.4°	120.0°
C5	C6	O6	HO6	72.6°	180.0°
C6	C5	C4	O4	71.5°	62.4°
C6	C5	C4	C3	167.9°	177.6°
C6	C5	C4	H4	49.1°	57.7°
H5	C5	C6	O6	166.1°	55.0°
H5	C5	C6	H6	73.9°	65.0°
H5	C5	C6	H6A	46.7°	175.0°
H5	C5	C4	O4	47.6°	57.5°
H5	C5	C4	C3	73.0°	62.4°
H5	C5	C4	H4	168.2°	177.7°
O6	C6	H6	H6A	119.4°	120.0°
H6	C6	O6	HO6	167.4°	60.0°
H6A	C6	O6	HO6	46.8°	60.0°
O4	C4	C3	H4	120.6°	120.2°
O4	C4	C3	O3	71.1°	63.3°
O4	C4	C3	C2	166.6°	176.9°
O4	C4	C3	H3	47.7°	57.0°
C3	C4	O4	HO4	108.4°	60.3°
C4	C3	O3	C2	122.6°	119.6°
C4	C3	O3	H3	118.5°	120.2°
C4	C3	C2	H3	118.5°	119.9°
C4	C3	O3	HO3	85.5°	180.0°
C4	C3	C2	O2	176.2°	176.9°
C4	C3	C2	H2	65.5°	62.9°
H4	C4	O4	HO4	132.6°	59.9°
H4	C4	C3	O3	49.5°	56.9°
H4	C4	C3	C2	72.7°	62.9°
H4	C4	C3	H3	168.3°	177.2°
O3	C3	C2	H3	118.9°	120.3°
O3	C3	C2	O2	61.2°	63.2°
O3	C3	C2	H2	57.1°	57.0°
C2	C3	O3	HO3	151.9°	60.5°
C3	C2	O2	H2	119.9°	120.1°
C3	C2	O2	HO2	137.9°	60.0°
H3	C3	O3	HO3	33.0°	59.7°
H3	C3	C2	O2	57.7°	57.0°
H3	C3	C2	H2	176.0°	177.2°
H2	C2	O2	HO2	102.2°	60.2°

Definition date:	2009-02-05
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3G2L