13Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.54Å
C1	C7	sing	1.53Å	1.58Å
C1	N1	sing	1.47Å	1.50Å
C2	C3	sing	1.55Å	1.51Å
C3	C4	sing	1.55Å	1.53Å
C3	F1	sing	1.40Å	1.34Å
C4	N1	sing	1.47Å	1.47Å
C5	C6	sing	1.51Å	1.51Å
C5	N1	sing	1.35Å	1.41Å
C5	O1	doub	1.21Å	1.22Å
C6	N4	sing	1.47Å	1.51Å
C7	C8	sing	1.51Å	1.50Å
C7	O2	sing	1.43Å	1.44Å
N2	N3	sing	1.29Å	1.38Å	Aromatic
N2	C8	doub	1.30Å	1.30Å	Aromatic
N3	C9	doub	1.30Å	1.32Å	Aromatic
N4	C11	sing	1.47Å	1.53Å
C8	O3	sing	1.34Å	1.36Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C10	C12	sing	1.53Å	1.54Å
C10	C14	sing	1.53Å	1.54Å
C10	C16	sing	1.53Å	1.54Å
C9	O3	sing	1.34Å	1.35Å	Aromatic
C11	C13	sing	1.53Å	1.54Å
C11	C15	sing	1.53Å	1.54Å
C11	C17	sing	1.53Å	1.54Å
C15	O4	sing	1.43Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
N4	HN4	sing	1.01Å	1.00Å
O2	HO2	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	111.9°	109.9°
C2	C1	N1	104.8°	107.3°
C1	C2	C3	104.6°	102.9°
C2	C1	H1	112.5°	109.9°
C1	C2	H2	111.1°	110.7°
C1	C2	H2A	112.2°	110.7°
C7	C1	N1	113.5°	109.9°
C1	C7	C8	116.4°	109.5°
C1	C7	O2	111.0°	109.5°
C7	C1	H1	103.6°	109.9°
C1	C7	H7	102.5°	109.5°
C1	N1	C4	110.2°	108.7°
C1	N1	C5	124.0°	125.6°
N1	C1	H1	110.8°	110.0°
C2	C3	C4	106.9°	101.6°
C2	C3	F1	107.3°	111.0°
C3	C2	H2	111.1°	110.7°
C3	C2	H2A	112.2°	110.7°
C2	C3	H3	113.4°	111.0°
C4	C3	F1	111.8°	111.0°
C3	C4	N1	106.3°	104.9°
C4	C3	H3	108.9°	111.1°
C3	C4	H4	110.5°	110.4°
C3	C4	H4A	111.2°	110.3°
F1	C3	H3	108.6°	110.9°
C4	N1	C5	125.8°	125.7°
N1	C4	H4	110.6°	110.4°
N1	C4	H4A	111.2°	110.3°
C6	C5	N1	119.5°	120.0°
C6	C5	O1	117.6°	120.0°
C5	C6	N4	109.0°	109.5°
C5	C6	H6	109.6°	109.4°
C5	C6	H6A	109.7°	109.4°
N1	C5	O1	122.8°	120.1°
C6	N4	C11	122.7°	111.0°
N4	C6	H6	109.6°	109.5°
N4	C6	H6A	109.7°	109.5°
C6	N4	HN4	105.3°	111.0°
C8	C7	O2	106.0°	109.5°
C7	C8	N2	131.8°	126.3°
C7	C8	O3	116.1°	126.3°
C8	C7	H7	107.8°	109.4°
O2	C7	H7	113.5°	109.5°
C7	O2	HO2	109.5°	114.0°
N3	N2	C8	106.8°	109.4°
N2	N3	C9	106.0°	109.3°
N2	C8	O3	112.1°	107.4°
N3	C9	C10	131.2°	126.3°
N3	C9	O3	112.3°	107.5°
N4	C11	C13	113.3°	109.5°
N4	C11	C15	107.1°	109.5°
N4	C11	C17	106.7°	109.4°
C11	N4	HN4	105.3°	111.0°
C8	O3	C9	102.8°	106.4°
C9	C10	C12	110.3°	109.5°
C9	C10	C14	109.4°	109.5°
C9	C10	C16	110.7°	109.5°
C10	C9	O3	116.5°	126.3°
C12	C10	C14	109.6°	109.5°
C12	C10	C16	108.8°	109.5°
C10	C12	H12	109.5°	109.5°
C10	C12	H12A	109.5°	109.5°
C10	C12	H12B	109.5°	109.5°
C14	C10	C16	108.0°	109.5°
C10	C14	H14	109.5°	109.5°
C10	C14	H14A	109.5°	109.4°
C10	C14	H14B	109.4°	109.5°
C10	C16	H16	109.5°	109.5°
C10	C16	H16A	109.5°	109.4°
C10	C16	H16B	109.4°	109.4°
C13	C11	C15	111.2°	109.5°
C13	C11	C17	108.4°	109.5°
C11	C13	H13	109.5°	109.4°
C11	C13	H13A	109.4°	109.4°
C11	C13	H13B	109.4°	109.5°
C15	C11	C17	109.9°	109.5°
C11	C15	O4	110.7°	109.5°
C11	C15	H15	109.1°	109.4°
C11	C15	H15A	108.8°	109.5°
C11	C17	H17	109.5°	109.5°
C11	C17	H17A	109.5°	109.4°
C11	C17	H17B	109.5°	109.5°
O4	C15	H15	109.1°	109.5°
O4	C15	H15A	108.8°	109.5°
C15	O4	HO4	109.5°	114.0°
H2	C2	H2A	105.8°	110.8°
H4	C4	H4A	107.0°	110.4°
H6	C6	H6A	109.1°	109.5°
H12	C12	H12A	109.4°	109.4°
H12	C12	H12B	109.5°	109.5°
H12A	C12	H12B	109.5°	109.5°
H14	C14	H14A	109.5°	109.5°
H14	C14	H14B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
H16	C16	H16A	109.5°	109.5°
H16	C16	H16B	109.5°	109.5°
H16A	C16	H16B	109.5°	109.5°
H13	C13	H13A	109.5°	109.5°
H13	C13	H13B	109.5°	109.5°
H13A	C13	H13B	109.5°	109.5°
H15	C15	H15A	110.4°	109.5°
H17	C17	H17A	109.5°	109.4°
H17	C17	H17B	109.4°	109.5°
H17A	C17	H17B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	N1	118.3°	117.8°
C2	C1	C7	H1	121.4°	121.0°
C2	C1	N1	H1	121.6°	119.4°
C1	C2	C3	H2	120.0°	118.3°
C1	C2	C3	H2A	121.8°	118.3°
C1	C2	C3	C4	25.1°	35.5°
C1	C2	C3	F1	95.0°	153.6°
C2	C1	N1	C4	18.6°	1.1°
C2	C1	N1	C5	159.3°	178.9°
C2	C1	C7	C8	178.6°	65.7°
C2	C1	C7	O2	57.4°	54.3°
C1	C2	H2	H2A	122.0°	123.2°
C1	C2	C3	H3	145.1°	82.6°
C2	C1	C7	H7	64.1°	174.3°
C7	C1	N1	H1	116.1°	121.1°
C7	C1	C2	C3	96.9°	141.6°
C7	C1	N1	C4	103.8°	118.3°
C7	C1	N1	C5	78.4°	61.6°
C1	C7	C8	O2	123.8°	120.0°
C1	C7	C8	H7	114.3°	120.0°
C1	C7	O2	H7	114.8°	120.0°
C1	C7	C8	N2	42.7°	73.1°
C1	C7	C8	O3	137.1°	106.9°
C7	C1	C2	H2	23.2°	23.2°
C7	C1	C2	H2A	141.3°	100.0°
C1	C7	O2	HO2	119.7°	60.0°
N1	C1	C2	C3	26.5°	22.2°
C1	N1	C4	C3	3.1°	24.2°
C1	N1	C4	C5	177.8°	180.0°
C1	N1	C5	C6	179.7°	174.9°
C1	N1	C5	O1	0.9°	5.0°
N1	C1	C7	C8	60.3°	52.1°
N1	C1	C7	O2	60.9°	172.1°
N1	C1	C2	H2	146.5°	96.2°
N1	C1	C2	H2A	95.3°	140.5°
C1	N1	C4	H4	116.9°	94.7°
C1	N1	C4	H4A	124.3°	143.0°
N1	C1	C7	H7	177.6°	67.9°
C2	C3	C4	F1	117.1°	118.0°
C2	C3	C4	H3	122.8°	118.1°
C2	C3	F1	H3	122.9°	123.9°
C2	C3	C4	N1	14.1°	37.1°
C3	C2	C1	H1	147.0°	97.3°
C3	C2	H2	H2A	122.0°	123.3°
C2	C3	C4	H4	134.1°	81.8°
C2	C3	C4	H4A	107.1°	155.8°
C4	C3	F1	H3	120.2°	124.0°
C3	C4	N1	H4	120.0°	118.9°
C3	C4	N1	H4A	121.2°	118.8°
C3	C4	N1	C5	174.7°	155.8°
C4	C3	C2	H2	145.1°	82.8°
C4	C3	C2	H2A	96.7°	153.8°
C3	C4	H4	H4A	121.3°	122.3°
F1	C3	C4	N1	103.0°	155.1°
F1	C3	C2	H2	25.0°	35.2°
F1	C3	C2	H2A	143.2°	88.1°
F1	C3	C4	H4	17.0°	36.2°
F1	C3	C4	H4A	135.8°	86.1°
C4	N1	C5	C6	2.1°	5.1°
C4	N1	C5	O1	176.7°	174.9°
C4	N1	C1	H1	140.1°	120.5°
N1	C4	C3	H3	137.0°	81.0°
N1	C4	H4	H4A	121.3°	122.3°
C6	C5	N1	O1	178.8°	180.0°
C5	C6	N4	H6	120.0°	120.0°
C5	C6	N4	H6A	120.2°	120.0°
C5	C6	N4	C11	123.2°	180.0°
C5	C6	H6	H6A	120.2°	120.0°
C5	C6	N4	HN4	116.8°	56.1°
N1	C5	C6	N4	160.5°	180.0°
C5	N1	C1	H1	37.7°	59.5°
C5	N1	C4	H4	65.3°	85.3°
C5	N1	C4	H4A	53.5°	37.1°
N1	C5	C6	H6	40.5°	60.0°
N1	C5	C6	H6A	79.3°	60.0°
O1	C5	C6	N4	20.6°	0.0°
O1	C5	C6	H6	140.6°	120.0°
O1	C5	C6	H6A	99.6°	120.0°
C6	N4	C11	HN4	120.0°	123.9°
C6	N4	C11	C13	8.5°	60.0°
C6	N4	C11	C15	114.6°	180.0°
C6	N4	C11	C17	127.7°	60.0°
N4	C6	H6	H6A	120.2°	120.1°
C8	C7	O2	H7	118.1°	120.0°
C7	C8	N2	N3	179.8°	180.0°
C7	C8	N2	O3	179.8°	180.0°
C7	C8	O3	C9	179.9°	180.0°
C8	C7	C1	H1	59.9°	173.2°
C8	C7	O2	HO2	7.5°	60.0°
O2	C7	C8	N2	166.5°	46.9°
O2	C7	C8	O3	13.3°	133.1°
O2	C7	C1	H1	178.8°	66.8°
N3	N2	C8	O3	0.0°	0.0°
N2	N3	C9	C10	179.9°	180.0°
N2	N3	C9	O3	0.1°	0.0°
C8	N2	N3	C9	0.1°	0.0°
N2	C8	O3	C9	0.0°	0.0°
N2	C8	C7	H7	71.6°	166.9°
N3	C9	O3	C8	0.1°	0.0°
N3	C9	C10	O3	179.9°	180.0°
N3	C9	C10	C12	113.9°	60.0°
N3	C9	C10	C14	125.5°	180.0°
N3	C9	C10	C16	6.6°	60.0°
N4	C11	C13	C15	120.7°	120.0°
N4	C11	C13	C17	118.3°	119.9°
N4	C11	C15	C17	115.6°	119.9°
N4	C11	C15	O4	22.7°	180.0°
C11	N4	C6	H6	3.2°	60.1°
C11	N4	C6	H6A	116.6°	60.0°
N4	C11	C13	H13	104.2°	60.0°
N4	C11	C13	H13A	135.8°	180.0°
N4	C11	C13	H13B	15.8°	60.0°
N4	C11	C15	H15	142.7°	60.0°
N4	C11	C15	H15A	96.9°	60.0°
N4	C11	C17	H17	107.6°	60.1°
N4	C11	C17	H17A	132.4°	180.0°
N4	C11	C17	H17B	12.4°	60.0°
C8	O3	C9	C10	179.9°	180.0°
O3	C8	C7	H7	108.5°	13.1°
C9	C10	C12	C14	120.5°	120.0°
C9	C10	C12	C16	121.6°	120.0°
C9	C10	C14	C16	120.6°	120.0°
C9	C10	C12	H12	65.7°	60.0°
C9	C10	C12	H12A	174.3°	180.0°
C9	C10	C12	H12B	54.3°	60.0°
C9	C10	C14	H14	99.9°	60.0°
C9	C10	C14	H14A	140.1°	180.0°
C9	C10	C14	H14B	20.1°	60.0°
C9	C10	C16	H16	4.0°	60.0°
C9	C10	C16	H16A	124.0°	180.0°
C9	C10	C16	H16B	116.0°	60.0°
C12	C10	C14	C16	118.4°	120.0°
C12	C10	C9	O3	66.2°	120.0°
C10	C12	H12	H12A	120.0°	120.0°
C10	C12	H12	H12B	120.0°	120.0°
C10	C12	H12A	H12B	120.0°	120.0°
C12	C10	C14	H14	21.2°	180.0°
C12	C10	C14	H14A	98.8°	60.0°
C12	C10	C14	H14B	141.2°	60.0°
C12	C10	C16	H16	125.4°	60.0°
C12	C10	C16	H16A	114.6°	60.0°
C12	C10	C16	H16B	5.4°	180.0°
C14	C10	C9	O3	54.4°	0.0°
C14	C10	C12	H12	173.8°	60.0°
C14	C10	C12	H12A	53.8°	60.0°
C14	C10	C12	H12B	66.2°	180.0°
C10	C14	H14	H14A	120.0°	120.0°
C10	C14	H14	H14B	119.9°	120.0°
C10	C14	H14A	H14B	119.9°	120.0°
C14	C10	C16	H16	115.8°	180.0°
C14	C10	C16	H16A	4.2°	60.0°
C14	C10	C16	H16B	124.2°	60.0°
C16	C10	C9	O3	173.3°	120.0°
C16	C10	C12	H12	55.9°	180.0°
C16	C10	C12	H12A	64.0°	60.0°
C16	C10	C12	H12B	176.0°	60.0°
C16	C10	C14	H14	139.6°	60.0°
C16	C10	C14	H14A	19.5°	60.0°
C16	C10	C14	H14B	100.5°	180.0°
C10	C16	H16	H16A	120.0°	120.0°
C10	C16	H16	H16B	120.0°	120.0°
C10	C16	H16A	H16B	120.0°	119.9°
C13	C11	C15	C17	120.1°	120.0°
C13	C11	C15	O4	147.0°	60.0°
C13	C11	N4	HN4	128.5°	64.0°
C11	C13	H13	H13A	120.0°	119.9°
C11	C13	H13	H13B	120.0°	120.0°
C11	C13	H13A	H13B	120.0°	120.0°
C13	C11	C15	H15	93.0°	60.0°
C13	C11	C15	H15A	27.4°	180.0°
C13	C11	C17	H17	14.8°	59.9°
C13	C11	C17	H17A	105.3°	60.0°
C13	C11	C17	H17B	134.7°	180.0°
C11	C15	O4	H15	120.0°	120.0°
C11	C15	O4	H15A	119.5°	120.0°
C15	C11	N4	HN4	5.4°	56.1°
C15	C11	C13	H13	16.5°	60.0°
C15	C11	C13	H13A	103.4°	60.0°
C15	C11	C13	H13B	136.5°	180.0°
C11	C15	H15	H15A	119.5°	120.0°
C15	C11	C17	H17	136.6°	180.0°
C15	C11	C17	H17A	16.5°	60.0°
C15	C11	C17	H17B	103.5°	60.0°
C11	C15	O4	HO4	60.3°	180.0°
C17	C11	C15	O4	92.9°	60.0°
C17	C11	N4	HN4	112.3°	176.1°
C17	C11	C13	H13	137.5°	180.0°
C17	C11	C13	H13A	17.6°	60.1°
C17	C11	C13	H13B	102.5°	60.0°
C17	C11	C15	H15	27.1°	180.0°
C17	C11	C15	H15A	147.6°	60.0°
C11	C17	H17	H17A	120.0°	119.9°
C11	C17	H17	H17B	120.0°	120.1°
C11	C17	H17A	H17B	120.0°	120.0°
O4	C15	H15	H15A	119.5°	120.1°
H1	C1	C2	H2	93.0°	144.3°
H1	C1	C2	H2A	25.2°	21.0°
H1	C1	C7	H7	57.4°	53.3°
H2	C2	C3	H3	94.9°	159.0°
H2A	C2	C3	H3	23.3°	35.7°
H3	C3	C4	H4	103.0°	160.1°
H3	C3	C4	H4A	15.7°	37.8°
H6	C6	N4	HN4	123.2°	176.0°
H6A	C6	N4	HN4	3.4°	63.9°
H7	C7	O2	HO2	125.6°	180.0°
H12	C12	H12A	H12B	120.0°	120.0°
H14	C14	H14A	H14B	120.0°	120.0°
H16	C16	H16A	H16B	120.0°	120.1°
H13	C13	H13A	H13B	120.0°	120.1°
H15	C15	O4	HO4	179.7°	60.0°
H15A	C15	O4	HO4	59.3°	60.0°
H17	C17	H17A	H17B	119.9°	120.0°

Definition date:	2008-02-12
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2QKY