3DV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C11	doub	1.22Å	1.24Å
O2	C11	sing	1.35Å	1.25Å
C11	C8	sing	1.48Å	1.50Å
C7	C8	doub	1.40Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.40Å	1.39Å	Aromatic
C6	C5	doub	1.40Å	1.40Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C5	C10	sing	1.40Å	1.40Å	Aromatic
C5	C1	sing	1.48Å	1.49Å
C14	C13	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.40Å	Aromatic
N2	C1	doub	1.33Å	1.36Å	Aromatic
N2	C4	sing	1.33Å	1.36Å	Aromatic
C1	C2	sing	1.40Å	1.40Å	Aromatic
C15	C16	doub	1.39Å	1.40Å	Aromatic
C12	C4	sing	1.48Å	1.48Å
C12	C17	doub	1.39Å	1.39Å	Aromatic
C4	C3	doub	1.39Å	1.41Å	Aromatic
N3	C2	sing	1.39Å	1.36Å
C2	N1	doub	1.33Å	1.36Å	Aromatic
C3	N1	sing	1.32Å	1.33Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C16	O3	sing	1.36Å	1.36Å
O2	H1	sing	0.97Å	0.95Å
C7	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
N3	H7	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å
C17	H9	sing	1.08Å	1.08Å
O3	H10	sing	0.97Å	0.95Å
C15	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C11	O2	121.9°	120.0°
O1	C11	C8	119.3°	119.9°
O2	C11	C8	118.8°	120.1°
C11	O2	H1	109.5°	117.0°
C11	C8	C7	121.2°	120.0°
C11	C8	C9	119.7°	120.0°
C8	C7	C6	120.0°	120.0°
C7	C8	C9	119.1°	120.0°
C8	C7	H2	120.0°	120.1°
C7	C6	C5	120.8°	120.0°
C6	C7	H2	120.0°	120.0°
C7	C6	H3	119.6°	120.0°
C8	C9	C10	121.6°	120.0°
C8	C9	H4	119.2°	120.0°
C6	C5	C10	119.3°	120.1°
C6	C5	C1	118.1°	120.0°
C5	C6	H3	119.6°	120.0°
C9	C10	C5	119.2°	120.0°
C10	C9	H4	119.2°	120.1°
C9	C10	H5	120.4°	120.0°
C10	C5	C1	122.4°	119.9°
C5	C10	H5	120.4°	120.0°
C5	C1	N2	122.5°	120.1°
C5	C1	C2	117.2°	120.1°
C13	C14	C15	119.6°	120.2°
C14	C13	C12	120.5°	120.0°
C13	C14	H12	120.2°	119.9°
C14	C13	H13	119.8°	120.0°
C14	C15	C16	119.7°	120.2°
C14	C15	H11	120.1°	119.9°
C15	C14	H12	120.2°	119.9°
C13	C12	C4	118.5°	120.1°
C13	C12	C17	119.6°	119.8°
C12	C13	H13	119.7°	119.9°
C1	N2	C4	118.9°	119.9°
N2	C1	C2	120.1°	119.8°
N2	C4	C12	120.7°	120.0°
N2	C4	C3	120.3°	120.1°
C1	C2	N3	119.6°	120.1°
C1	C2	N1	120.2°	119.9°
C15	C16	C17	120.5°	120.0°
C15	C16	O3	121.1°	120.0°
C16	C15	H11	120.2°	119.9°
C4	C12	C17	121.6°	120.1°
C12	C4	C3	118.8°	119.9°
C12	C17	C16	120.0°	119.8°
C12	C17	H9	120.0°	120.1°
C4	C3	N1	120.3°	120.2°
C4	C3	H6	119.8°	119.9°
N3	C2	N1	120.2°	120.1°
C2	N3	H7	109.5°	120.0°
C2	N3	H8	109.5°	120.0°
C2	N1	C3	120.0°	120.1°
N1	C3	H6	119.8°	119.9°
C17	C16	O3	118.4°	120.0°
C16	C17	H9	120.0°	120.1°
C16	O3	H10	109.5°	114.0°
H7	N3	H8	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C11	O2	C8	179.2°	180.0°
O1	C11	C8	C7	44.5°	179.8°
O1	C11	C8	C9	134.0°	0.0°
O1	C11	O2	H1	0.0°	0.0°
O2	C11	C8	C7	136.3°	0.3°
O2	C11	C8	C9	45.3°	180.0°
C11	C8	C7	C9	178.5°	179.8°
C11	C8	C7	C6	179.7°	180.0°
C11	C8	C9	C10	179.5°	180.0°
C8	C11	O2	H1	179.2°	180.0°
C11	C8	C7	H2	0.3°	0.0°
C11	C8	C9	H4	0.5°	0.0°
C8	C7	C6	H2	180.0°	180.0°
C8	C7	C6	C5	1.7°	0.0°
C7	C8	C9	C10	1.0°	0.2°
C8	C7	C6	H3	178.4°	180.0°
C7	C8	C9	H4	179.0°	179.7°
C6	C7	C8	C9	1.3°	0.2°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	C10	1.8°	0.3°
C7	C6	C5	C1	177.5°	180.0°
C8	C9	C10	H4	180.0°	179.9°
C8	C9	C10	C5	1.2°	0.1°
C9	C8	C7	H2	178.8°	179.8°
C8	C9	C10	H5	178.8°	180.0°
C6	C5	C10	C9	1.5°	0.4°
C6	C5	C10	C1	175.5°	179.7°
C6	C5	C1	N2	42.5°	44.1°
C6	C5	C1	C2	132.3°	136.2°
C5	C6	C7	H2	178.4°	180.0°
C6	C5	C10	H5	178.5°	179.7°
C9	C10	C5	H5	180.0°	179.9°
C9	C10	C5	C1	177.0°	180.0°
C10	C5	C1	N2	142.0°	135.5°
C10	C5	C1	C2	43.3°	44.2°
C10	C5	C6	H3	178.2°	179.7°
C5	C10	C9	H4	178.9°	180.0°
C5	C1	N2	C2	174.6°	179.7°
C5	C1	N2	C4	177.9°	180.0°
C5	C1	C2	N3	3.4°	0.0°
C5	C1	C2	N1	177.6°	179.7°
C1	C5	C6	H3	2.6°	0.0°
C1	C5	C10	H5	3.0°	0.0°
C13	C14	C15	H12	180.0°	179.4°
C14	C13	C12	H13	180.0°	179.4°
C13	C14	C15	C16	0.3°	0.3°
C14	C13	C12	C4	177.6°	179.7°
C14	C13	C12	C17	3.2°	0.6°
C13	C14	C15	H11	179.7°	179.8°
C15	C14	C13	C12	1.4°	0.6°
C14	C15	C16	H11	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.0°
C14	C15	C16	O3	179.8°	180.0°
C15	C14	C13	H13	178.6°	180.0°
C13	C12	C4	N2	26.8°	4.7°
C13	C12	C4	C17	174.3°	179.7°
C13	C12	C4	C3	148.3°	175.4°
C13	C12	C17	C16	3.2°	0.3°
C13	C12	C17	H9	176.8°	179.7°
C12	C13	C14	H12	178.6°	179.9°
C1	N2	C4	C12	177.9°	180.0°
C1	N2	C4	C3	2.8°	0.0°
N2	C1	C2	N3	178.3°	179.7°
N2	C1	C2	N1	2.7°	0.6°
C4	N2	C1	C2	3.3°	0.3°
N2	C4	C12	C3	175.1°	180.0°
N2	C4	C12	C17	158.9°	175.0°
N2	C4	C3	N1	1.8°	0.1°
N2	C4	C3	H6	178.2°	180.0°
C1	C2	N3	N1	179.0°	179.7°
C1	C2	N1	C3	1.7°	0.5°
C1	C2	N3	H7	179.0°	8.5°
C1	C2	N3	H8	59.0°	171.5°
C15	C16	C17	C12	1.6°	0.1°
C15	C16	C17	O3	179.9°	179.9°
C15	C16	C17	H9	178.4°	180.0°
C15	C16	O3	H10	180.0°	89.9°
C16	C15	C14	H12	179.7°	179.8°
C12	C4	C3	N1	177.0°	180.0°
C4	C12	C17	C16	177.5°	180.0°
C12	C4	C3	H6	3.0°	0.1°
C4	C12	C17	H9	2.5°	0.0°
C4	C12	C13	H13	2.4°	0.3°
C17	C12	C4	C3	26.0°	5.0°
C12	C17	C16	H9	180.0°	180.0°
C12	C17	C16	O3	178.4°	180.0°
C17	C12	C13	H13	176.8°	180.0°
C4	C3	N1	C2	1.2°	0.2°
C4	C3	N1	H6	180.0°	179.9°
N3	C2	N1	C3	179.3°	179.8°
C2	N3	H7	H8	120.0°	179.9°
C2	N1	C3	H6	178.8°	179.7°
N1	C2	N3	H7	0.0°	171.2°
N1	C2	N3	H8	120.0°	8.8°
C17	C16	O3	H10	0.1°	90.0°
C17	C16	C15	H11	179.8°	179.9°
O3	C16	C17	H9	1.6°	0.1°
O3	C16	C15	H11	0.1°	0.1°
H2	C7	C6	H3	1.6°	0.0°
H4	C9	C10	H5	1.2°	0.0°
H11	C15	C14	H12	0.3°	0.3°
H12	C14	C13	H13	1.4°	0.6°

Release date:	2014-12-17
Definition date:	2014-07-30
Last modified:	2014-12-12
Release status:	REL
Processing site:	RCSB
Derived from:	4QYF