NGV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O17	C14	doub	0.00Å	1.22Å
C14	O16	sing	0.00Å	1.44Å
C14	C10	sing	0.00Å	1.50Å
O16	C15	sing	0.00Å	1.43Å
C15	H151	sing	0.00Å	1.12Å
C15	H152	sing	0.00Å	1.12Å
C15	H153	sing	0.00Å	1.11Å
C10	C9	doub	0.00Å	1.40Å
C10	C19	sing	0.00Å	1.41Å
C9	C13	sing	0.00Å	1.51Å
C9	C8	sing	0.00Å	1.39Å
C13	H131	sing	0.00Å	1.11Å
C13	H132	sing	0.00Å	1.11Å
C13	H133	sing	0.00Å	1.11Å
C8	C7	sing	0.00Å	1.38Å
C8	H81	sing	0.00Å	1.11Å
C8	H82	sing	0.00Å	1.11Å
C19	C20	doub	0.00Å	1.40Å	Aromatic
C19	C11	sing	0.00Å	1.41Å	Aromatic
C20	C7	sing	0.00Å	1.39Å
C20	C6	sing	0.00Å	1.48Å	Aromatic
C7	O22	doub	0.00Å	1.27Å
C11	C18	doub	0.00Å	1.40Å	Aromatic
C11	H11	sing	0.00Å	1.10Å
C18	C17	sing	0.00Å	1.40Å	Aromatic
C18	C12	sing	0.00Å	1.39Å
C17	C5	sing	0.00Å	1.40Å
C17	C6	doub	0.00Å	1.39Å	Aromatic
C5	O20	doub	0.00Å	1.26Å
C5	C16	sing	0.00Å	1.40Å
C6	O21	sing	0.00Å	1.33Å
O21	H21	sing	0.00Å	0.95Å
C12	O18	doub	0.00Å	1.33Å
C12	C21	sing	0.00Å	1.39Å
C21	C1	doub	0.00Å	1.39Å	Aromatic
C21	C16	sing	0.00Å	1.40Å	Aromatic
C1	C2	sing	0.00Å	1.39Å	Aromatic
C1	H1	sing	0.00Å	1.10Å
C2	C3	doub	0.00Å	1.38Å	Aromatic
C2	H2	sing	0.00Å	1.10Å
C3	C4	sing	0.00Å	1.39Å	Aromatic
C3	H3	sing	0.00Å	1.10Å
C16	C4	doub	0.00Å	1.40Å	Aromatic
C4	O19	sing	0.00Å	1.32Å
O19	H19	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O17	C14	O16	117.2°	90.0°
O17	C14	C10	124.8°	90.0°
O16	C14	C10	117.7°	90.0°
C14	O16	C15	122.9°	90.0°
C14	C10	C9	119.6°	90.0°
C14	C10	C19	121.1°	90.0°
O16	C15	H151	107.5°	90.0°
O16	C15	H152	122.8°	90.0°
O16	C15	H153	107.5°	90.0°
H151	C15	H152	107.5°	90.0°
H151	C15	H153	102.3°	90.0°
H152	C15	H153	107.4°	90.0°
C9	C10	C19	119.1°	90.0°
C10	C9	C13	123.9°	90.0°
C10	C9	C8	119.8°	90.0°
C10	C19	C20	119.6°	90.0°
C10	C19	C11	122.4°	90.0°
C13	C9	C8	116.3°	90.0°
C9	C13	H131	107.1°	90.0°
C9	C13	H132	123.9°	90.0°
C9	C13	H133	107.1°	90.0°
C9	C8	C7	121.6°	90.0°
C9	C8	H81	107.9°	90.0°
C9	C8	H82	107.9°	90.0°
H131	C13	H132	107.1°	90.0°
H131	C13	H133	102.6°	90.0°
H132	C13	H133	107.2°	90.0°
C7	C8	H81	107.9°	90.0°
C7	C8	H82	107.9°	90.0°
C8	C7	C20	118.7°	90.0°
C8	C7	O22	118.7°	90.0°
H81	C8	H82	102.0°	90.0°
C20	C19	C11	117.9°	90.0°
C19	C20	C7	121.1°	90.0°
C19	C20	C6	119.8°	90.0°
C19	C11	C18	121.9°	90.0°
C19	C11	H11	119.4°	90.0°
C7	C20	C6	119.1°	90.0°
C20	C7	O22	122.6°	90.0°
C20	C6	C17	120.6°	90.0°
C20	C6	O21	116.8°	90.0°
C18	C11	H11	118.8°	90.0°
C11	C18	C17	121.6°	90.0°
C11	C18	C12	119.3°	90.0°
C17	C18	C12	119.1°	90.0°
C18	C17	C5	120.2°	90.0°
C18	C17	C6	118.3°	90.0°
C18	C12	O18	118.1°	90.0°
C18	C12	C21	121.0°	90.0°
C5	C17	C6	121.6°	90.0°
C17	C5	O20	119.0°	90.0°
C17	C5	C16	120.6°	90.0°
C17	C6	O21	122.6°	90.0°
O20	C5	C16	120.4°	90.0°
C5	C16	C21	118.7°	90.0°
C5	C16	C4	121.0°	90.0°
C6	O21	H21	116.8°	90.0°
O18	C12	C21	120.9°	90.0°
C12	C21	C1	120.7°	90.0°
C12	C21	C16	120.5°	90.0°
C1	C21	C16	118.9°	90.0°
C21	C1	C2	119.7°	90.0°
C21	C1	H1	120.2°	90.0°
C21	C16	C4	120.3°	90.0°
C2	C1	H1	120.1°	90.0°
C1	C2	C3	122.3°	90.0°
C1	C2	H2	119.1°	90.0°
C3	C2	H2	118.7°	90.0°
C2	C3	C4	118.1°	90.0°
C2	C3	H3	120.7°	90.0°
C4	C3	H3	121.2°	90.0°
C3	C4	C16	120.7°	90.0°
C3	C4	O19	118.6°	90.0°
C16	C4	O19	120.7°	90.0°
C4	O19	H19	118.6°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O17	C14	O16	C10	173.5°	90.0°
O17	C14	O16	C15	7.8°	90.0°
O17	C14	C10	C9	164.4°	90.0°
O17	C14	C10	C19	20.1°	90.0°
C14	O16	C15	H151	54.7°	90.0°
C14	O16	C15	H152	180.0°	90.0°
C14	O16	C15	H153	54.8°	90.0°
O16	C14	C10	C9	22.7°	90.0°
O16	C14	C10	C19	152.9°	90.0°
C10	C14	O16	C15	178.7°	90.0°
C14	C10	C9	C19	175.6°	90.0°
C14	C10	C9	C13	3.2°	90.0°
C14	C10	C9	C8	177.4°	90.0°
C14	C10	C19	C20	178.4°	90.0°
C14	C10	C19	C11	4.8°	90.0°
O16	C15	H151	H152	134.0°	90.0°
O16	C15	H151	H153	113.0°	90.0°
O16	C15	H152	H153	125.2°	90.0°
H151	C15	H152	H153	109.5°	90.0°
C10	C9	C13	C8	179.5°	90.0°
C10	C9	C13	H131	54.7°	90.0°
C10	C9	C13	H132	180.0°	90.0°
C10	C9	C13	H133	54.7°	90.0°
C10	C9	C8	C7	1.0°	90.0°
C10	C9	C8	H81	124.2°	90.0°
C10	C9	C8	H82	126.3°	90.0°
C9	C10	C19	C20	2.8°	90.0°
C9	C10	C19	C11	179.6°	90.0°
C19	C10	C9	C13	178.8°	90.0°
C19	C10	C9	C8	1.7°	90.0°
C10	C19	C20	C11	177.0°	90.0°
C10	C19	C20	C7	3.1°	90.0°
C10	C19	C20	C6	179.3°	90.0°
C10	C19	C11	C18	177.5°	90.0°
C10	C19	C11	H11	2.6°	90.0°
C9	C13	H131	H132	134.8°	90.0°
C9	C13	H131	H133	112.6°	90.0°
C9	C13	H132	H133	125.3°	90.0°
C13	C9	C8	C7	179.5°	90.0°
C13	C9	C8	H81	55.3°	90.0°
C13	C9	C8	H82	54.2°	90.0°
C8	C9	C13	H131	124.7°	90.0°
C8	C9	C13	H132	0.5°	90.0°
C8	C9	C13	H133	125.8°	90.0°
C9	C8	C7	H81	125.3°	90.0°
C9	C8	C7	H82	125.3°	90.0°
C9	C8	H81	H82	113.5°	90.0°
C9	C8	C7	C20	1.3°	90.0°
C9	C8	C7	O22	179.7°	90.0°
H131	C13	H132	H133	109.5°	90.0°
C7	C8	H81	H82	113.5°	90.0°
C8	C7	C20	C19	2.4°	90.0°
C8	C7	C20	O22	178.3°	90.0°
C8	C7	C20	C6	180.0°	90.0°
H81	C8	C7	C20	123.9°	90.0°
H81	C8	C7	O22	54.5°	90.0°
H82	C8	C7	C20	126.6°	90.0°
H82	C8	C7	O22	55.0°	90.0°
C19	C20	C7	C6	177.6°	90.0°
C19	C20	C7	O22	179.3°	90.0°
C20	C19	C11	C18	0.6°	90.0°
C20	C19	C11	H11	179.4°	90.0°
C19	C20	C6	C17	2.6°	90.0°
C19	C20	C6	O21	178.8°	90.0°
C11	C19	C20	C7	179.9°	90.0°
C11	C19	C20	C6	2.3°	90.0°
C19	C11	C18	H11	180.0°	90.0°
C19	C11	C18	C17	1.1°	90.0°
C19	C11	C18	C12	179.2°	90.0°
C7	C20	C6	C17	179.8°	90.0°
C7	C20	C6	O21	1.2°	90.0°
C6	C20	C7	O22	1.7°	90.0°
C20	C6	C17	C18	1.0°	90.0°
C20	C6	C17	C5	179.9°	90.0°
C20	C6	C17	O21	178.5°	90.0°
C20	C6	O21	H21	180.0°	90.0°
C11	C18	C17	C12	179.7°	90.0°
C11	C18	C17	C5	178.4°	90.0°
C11	C18	C17	C6	0.8°	90.0°
C11	C18	C12	O18	0.3°	90.0°
C11	C18	C12	C21	179.6°	90.0°
H11	C11	C18	C17	178.9°	90.0°
H11	C11	C18	C12	0.8°	90.0°
C18	C17	C5	C6	179.2°	90.0°
C18	C17	C5	O20	179.7°	90.0°
C18	C17	C5	C16	2.4°	90.0°
C18	C17	C6	O21	179.5°	90.0°
C17	C18	C12	O18	180.0°	90.0°
C17	C18	C12	C21	0.2°	90.0°
C12	C18	C17	C5	1.4°	90.0°
C12	C18	C17	C6	179.5°	90.0°
C18	C12	O18	C21	179.8°	90.0°
C18	C12	C21	C1	179.9°	90.0°
C18	C12	C21	C16	0.1°	90.0°
C17	C5	O20	C16	177.9°	90.0°
C5	C17	C6	O21	1.3°	90.0°
C17	C5	C16	C21	2.1°	90.0°
C17	C5	C16	C4	178.5°	90.0°
C6	C17	C5	O20	0.6°	90.0°
C6	C17	C5	C16	178.5°	90.0°
C17	C6	O21	H21	1.4°	90.0°
O20	C5	C16	C21	180.0°	90.0°
O20	C5	C16	C4	0.6°	90.0°
C5	C16	C21	C12	0.9°	90.0°
C5	C16	C21	C1	179.1°	90.0°
C5	C16	C21	C4	179.4°	90.0°
C5	C16	C4	C3	178.4°	90.0°
C5	C16	C4	O19	0.9°	90.0°
O18	C12	C21	C1	0.3°	90.0°
O18	C12	C21	C16	179.8°	90.0°
C12	C21	C1	C16	180.0°	90.0°
C12	C21	C1	C2	179.8°	90.0°
C12	C21	C1	H1	0.2°	90.0°
C12	C21	C16	C4	179.7°	90.0°
C21	C1	C2	H1	180.0°	90.0°
C21	C1	C2	C3	0.8°	90.0°
C21	C1	C2	H2	179.2°	90.0°
C1	C21	C16	C4	0.3°	90.0°
C16	C21	C1	C2	0.2°	90.0°
C16	C21	C1	H1	179.8°	90.0°
C21	C16	C4	C3	1.0°	90.0°
C21	C16	C4	O19	179.7°	90.0°
C1	C2	C3	H2	180.0°	90.0°
C1	C2	C3	C4	1.4°	90.0°
C1	C2	C3	H3	178.6°	90.0°
H1	C1	C2	C3	179.2°	90.0°
H1	C1	C2	H2	0.8°	90.0°
C2	C3	C4	H3	180.0°	90.0°
C2	C3	C4	C16	1.5°	90.0°
C2	C3	C4	O19	179.1°	90.0°
H2	C2	C3	C4	178.6°	90.0°
H2	C2	C3	H3	1.4°	90.0°
C3	C4	C16	O19	179.4°	90.0°
C3	C4	O19	H19	180.0°	90.0°
H3	C3	C4	C16	178.5°	90.0°
H3	C3	C4	O19	0.9°	90.0°
C16	C4	O19	H19	0.6°	90.0°

Definition date:	2004-03-09
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1SJW