0Q2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C2	doub	1.30Å	1.31Å	Aromatic
N3	C4	sing	1.35Å	1.36Å	Aromatic
C1	C2	sing	1.51Å	1.52Å
C5	C4	sing	1.40Å	1.41Å	Aromatic
C5	N6	doub	1.31Å	1.32Å	Aromatic
C2	N10	sing	1.36Å	1.37Å	Aromatic
C4	C9	doub	1.41Å	1.42Å	Aromatic
N6	C7	sing	1.34Å	1.34Å	Aromatic
C13	C14	sing	1.53Å	1.54Å
C13	C11	sing	1.53Å	1.54Å
N10	C9	sing	1.38Å	1.40Å	Aromatic
N10	C11	sing	1.47Å	1.47Å
C9	C8	sing	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.53Å	1.54Å
C7	C8	doub	1.39Å	1.41Å	Aromatic
C7	N22	sing	1.37Å	1.36Å
C8	C20	sing	1.51Å	1.47Å
C11	C18	sing	1.53Å	1.55Å
N22	C21	doub	1.28Å	1.38Å
C20	C21	sing	1.52Å	1.33Å
C15	C16	sing	1.53Å	1.55Å
C18	C16	sing	1.53Å	1.54Å
C16	O19	sing	1.43Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C11	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C18	H14	sing	1.09Å	1.10Å
C18	H15	sing	1.09Å	1.10Å
O19	H16	sing	0.97Å	0.95Å
C20	H17	sing	1.09Å	1.10Å
C21	H18	sing	1.08Å	1.08Å
C20	H5	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N3	C4	110.3°	109.6°
N3	C2	C1	124.0°	124.9°
N3	C2	N10	110.1°	110.2°
N3	C4	C5	133.8°	134.7°
N3	C4	C9	106.5°	106.9°
C1	C2	N10	126.0°	124.9°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C4	C5	N6	121.4°	120.9°
C5	C4	C9	119.8°	118.4°
C4	C5	H4	119.3°	119.5°
C5	N6	C7	121.0°	122.6°
N6	C5	H4	119.3°	119.5°
C2	N10	C9	106.7°	107.4°
C2	N10	C11	125.4°	126.3°
C4	C9	N10	106.4°	105.9°
C4	C9	C8	117.1°	118.4°
N6	C7	C8	121.5°	119.5°
N6	C7	N22	132.3°	130.7°
C14	C13	C11	110.0°	109.5°
C13	C14	C15	110.7°	109.5°
C14	C13	H7	109.4°	109.5°
C14	C13	H8	109.4°	109.5°
C13	C14	H9	109.2°	109.4°
C13	C14	H10	109.1°	109.4°
C13	C11	N10	110.2°	109.5°
C13	C11	C18	111.5°	109.5°
C13	C11	H6	107.5°	109.5°
C11	C13	H7	109.3°	109.5°
C11	C13	H8	109.3°	109.4°
C9	N10	C11	127.9°	126.4°
N10	C9	C8	136.5°	135.7°
N10	C11	C18	111.9°	109.4°
N10	C11	H6	108.3°	109.5°
C9	C8	C7	119.3°	120.2°
C9	C8	C20	134.1°	134.4°
C14	C15	C16	115.0°	109.5°
C15	C14	H9	109.2°	109.5°
C15	C14	H10	109.1°	109.5°
C14	C15	H11	108.1°	109.5°
C14	C15	H12	108.1°	109.5°
C8	C7	N22	106.2°	109.8°
C7	C8	C20	106.6°	105.4°
C7	N22	C21	110.7°	114.2°
C8	C20	C21	106.7°	103.0°
C8	C20	H17	110.2°	110.7°
C8	C20	H5	110.2°	110.7°
C11	C18	C16	109.5°	109.4°
C18	C11	H6	107.4°	109.4°
C11	C18	H14	109.5°	109.5°
C11	C18	H15	109.4°	109.5°
N22	C21	C20	109.9°	107.6°
N22	C21	H18	125.0°	126.2°
C21	C20	H17	110.2°	110.7°
C20	C21	H18	125.1°	126.2°
C21	C20	H5	110.2°	110.7°
C15	C16	C18	112.7°	109.5°
C15	C16	O19	110.5°	109.5°
C16	C15	H11	108.1°	109.5°
C16	C15	H12	108.0°	109.5°
C15	C16	H13	107.5°	109.5°
C18	C16	O19	109.3°	109.5°
C18	C16	H13	107.7°	109.5°
C16	C18	H14	109.5°	109.4°
C16	C18	H15	109.5°	109.4°
O19	C16	H13	109.1°	109.5°
C16	O19	H16	109.5°	114.0°
H1	C1	H2	109.4°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H7	C13	H8	109.5°	109.4°
H9	C14	H10	109.5°	109.5°
H11	C15	H12	109.5°	109.4°
H14	C18	H15	109.4°	109.5°
H17	C20	H5	109.5°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C2	C1	N10	179.8°	179.7°
C2	N3	C4	C5	178.9°	180.0°
C2	N3	C4	C9	0.5°	0.0°
N3	C2	N10	C9	1.2°	0.4°
N3	C2	N10	C11	179.5°	179.8°
N3	C2	C1	H1	0.0°	105.1°
N3	C2	C1	H2	120.0°	14.8°
N3	C2	C1	H3	120.0°	134.8°
C4	N3	C2	C1	179.1°	180.0°
N3	C4	C5	C9	179.4°	180.0°
N3	C4	C5	N6	179.7°	180.0°
C4	N3	C2	N10	1.1°	0.2°
N3	C4	C9	N10	0.2°	0.3°
N3	C4	C9	C8	179.3°	180.0°
N3	C4	C5	H4	0.3°	0.0°
C1	C2	N10	C9	179.0°	179.9°
C1	C2	N10	C11	0.3°	0.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C4	C5	N6	H4	180.0°	180.0°
C4	C5	N6	C7	0.1°	0.0°
C5	C4	C9	N10	179.7°	179.7°
C5	C4	C9	C8	1.2°	0.0°
N6	C5	C4	C9	0.9°	0.0°
C5	N6	C7	C8	0.3°	0.0°
C5	N6	C7	N22	179.8°	180.0°
C2	N10	C9	C4	0.8°	0.4°
C2	N10	C11	C13	115.0°	22.7°
C2	N10	C9	C11	179.3°	179.8°
C2	N10	C9	C8	179.6°	179.9°
C2	N10	C11	C18	120.5°	142.7°
N10	C2	C1	H1	179.8°	74.6°
N10	C2	C1	H2	60.2°	165.5°
N10	C2	C1	H3	59.8°	45.5°
C2	N10	C11	H6	2.3°	97.3°
C4	C9	N10	C8	178.8°	179.7°
C4	C9	N10	C11	179.9°	179.8°
C4	C9	C8	C7	0.8°	0.0°
C4	C9	C8	C20	179.6°	180.0°
C9	C4	C5	H4	179.1°	180.0°
N6	C7	C8	C9	0.1°	0.0°
N6	C7	C8	N22	179.7°	180.0°
N6	C7	C8	C20	179.8°	180.0°
N6	C7	N22	C21	179.8°	180.0°
C7	N6	C5	H4	179.9°	180.0°
C14	C13	C11	H7	120.1°	120.1°
C14	C13	C11	H8	120.1°	120.0°
C14	C13	C11	N10	173.3°	60.0°
C13	C14	C15	H9	120.2°	119.9°
C13	C14	C15	H10	120.2°	120.0°
C14	C13	C11	C18	61.9°	60.0°
C13	C14	C15	C16	49.1°	60.0°
C14	C13	C11	H6	55.5°	179.9°
C14	C13	H7	H8	119.8°	120.0°
C13	C14	H9	H10	119.4°	119.9°
C13	C14	C15	H11	71.7°	180.0°
C13	C14	C15	H12	169.9°	60.1°
C13	C11	N10	C9	65.9°	157.5°
C13	C11	N10	C18	124.6°	120.0°
C13	C11	N10	H6	117.3°	120.1°
C11	C13	C14	C15	55.1°	59.9°
C13	C11	C18	H6	117.5°	120.0°
C13	C11	C18	C16	59.2°	60.0°
C11	C13	H7	H8	119.7°	119.9°
C11	C13	C14	H9	175.3°	60.0°
C11	C13	C14	H10	65.0°	180.0°
C13	C11	C18	H14	179.2°	60.0°
C13	C11	C18	H15	60.8°	180.0°
N10	C9	C8	C7	179.5°	179.7°
N10	C9	C8	C20	0.9°	0.4°
C9	N10	C11	C18	58.7°	37.5°
C9	N10	C11	H6	176.9°	82.5°
C11	N10	C9	C8	1.1°	0.1°
N10	C11	C18	H6	118.7°	120.0°
N10	C11	C18	C16	176.9°	60.0°
N10	C11	C13	H7	53.2°	60.1°
N10	C11	C13	H8	66.6°	180.0°
N10	C11	C18	H14	56.9°	180.0°
N10	C11	C18	H15	63.0°	60.0°
C9	C8	C7	C20	179.7°	180.0°
C9	C8	C7	N22	179.6°	180.0°
C9	C8	C20	C21	179.6°	180.0°
C9	C8	C20	H17	60.8°	61.7°
C9	C8	C20	H5	60.0°	61.6°
C14	C15	C16	H11	120.8°	120.0°
C14	C15	C16	H12	120.8°	120.0°
C14	C15	C16	C18	47.7°	60.0°
C14	C15	C16	O19	74.9°	180.0°
C15	C14	C13	H7	175.2°	180.0°
C15	C14	C13	H8	64.9°	60.0°
C15	C14	H9	H10	119.4°	120.1°
C14	C15	H11	H12	117.5°	119.9°
C14	C15	C16	H13	166.2°	60.0°
C8	C7	N22	C21	0.2°	0.0°
C7	C8	C20	C21	0.0°	0.0°
C7	C8	C20	H17	119.5°	118.4°
C7	C8	C20	H5	119.6°	118.4°
N22	C7	C8	C20	0.1°	0.0°
C7	N22	C21	C20	0.2°	0.0°
C7	N22	C21	H18	179.8°	179.9°
C8	C20	C21	N22	0.1°	0.0°
C8	C20	C21	H17	119.5°	118.4°
C8	C20	C21	H5	119.6°	118.4°
C8	C20	H17	H5	121.3°	123.2°
C8	C20	C21	H18	179.9°	179.9°
C11	C18	C16	C15	51.0°	60.0°
C11	C18	C16	H14	120.0°	120.0°
C11	C18	C16	H15	120.0°	120.0°
C11	C18	C16	O19	72.3°	180.0°
C18	C11	C13	H7	178.0°	180.0°
C18	C11	C13	H8	58.2°	60.0°
C11	C18	C16	H13	169.4°	60.0°
C11	C18	H14	H15	119.9°	120.1°
N22	C21	C20	H18	180.0°	179.9°
N22	C21	C20	H17	119.6°	118.4°
N22	C21	C20	H5	119.5°	118.4°
C21	C20	H17	H5	121.3°	123.2°
C15	C16	C18	O19	123.3°	120.0°
C15	C16	C18	H13	118.3°	120.0°
C15	C16	O19	H13	117.9°	120.0°
C16	C15	C14	H9	169.3°	60.0°
C16	C15	C14	H10	71.0°	180.0°
C16	C15	H11	H12	117.4°	120.0°
C15	C16	C18	H14	171.0°	60.0°
C15	C16	C18	H15	69.0°	180.0°
C15	C16	O19	H16	180.0°	60.0°
C18	C16	O19	H13	117.5°	120.0°
C16	C18	C11	H6	58.3°	180.0°
C18	C16	C15	H11	73.1°	180.0°
C18	C16	C15	H12	168.5°	60.0°
C16	C18	H14	H15	120.0°	120.0°
C18	C16	O19	H16	55.5°	180.0°
O19	C16	C15	H11	164.3°	60.0°
O19	C16	C15	H12	45.9°	60.0°
O19	C16	C18	H14	47.8°	60.0°
O19	C16	C18	H15	167.7°	60.0°
H1	C1	H2	H3	120.0°	120.1°
H6	C11	C13	H7	64.6°	60.0°
H6	C11	C13	H8	175.6°	60.0°
H6	C11	C18	H14	61.8°	60.1°
H6	C11	C18	H15	178.3°	60.0°
H7	C13	C14	H9	64.6°	60.0°
H7	C13	C14	H10	55.0°	59.9°
H8	C13	C14	H9	55.3°	180.0°
H8	C13	C14	H10	174.9°	60.1°
H9	C14	C15	H11	48.5°	60.1°
H9	C14	C15	H12	69.9°	180.0°
H10	C14	C15	H11	168.2°	60.0°
H10	C14	C15	H12	49.8°	59.9°
H11	C15	C16	H13	45.4°	60.0°
H12	C15	C16	H13	73.0°	180.0°
H13	C16	C18	H14	70.6°	180.0°
H13	C16	C18	H15	49.4°	60.0°
H13	C16	O19	H16	62.0°	60.0°
H17	C20	C21	H18	60.4°	61.5°
H18	C21	C20	H5	60.5°	61.7°

Definition date:	2012-04-06
Last modified:	2012-06-29
Release status:	REL
Processing site:	RCSB
Derived from:	4EI4