HIE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	N2	sing	1.46Å	1.42Å
C8	C13	sing	1.53Å	1.55Å
C8	C9	sing	1.53Å	1.56Å
C5	C6	doub	1.40Å	1.54Å	Aromatic
C5	N2	sing	1.39Å	1.37Å
C5	C4	sing	1.39Å	1.43Å	Aromatic
C6	C1	sing	1.40Å	1.44Å	Aromatic
C6	C7	sing	1.47Å	1.49Å
N1	C7	sing	1.35Å	1.37Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C2	C1	doub	1.37Å	1.43Å	Aromatic
O2	C7	doub	1.22Å	1.17Å
N3	C3	sing	1.40Å	1.32Å	Aromatic
N3	N4	sing	1.40Å	1.42Å	Aromatic
N3	C16	sing	1.33Å	1.40Å	Aromatic
C3	C4	doub	1.39Å	1.43Å	Aromatic
N4	C14	doub	1.31Å	1.40Å	Aromatic
C10	C11	sing	1.53Å	1.57Å
C10	C9	sing	1.53Å	1.56Å
C11	C12	sing	1.53Å	1.54Å
C11	O3	sing	1.43Å	1.46Å
C12	C13	sing	1.53Å	1.58Å
C14	C15	sing	1.40Å	1.47Å	Aromatic
C14	C23	sing	1.51Å	1.48Å
C15	C16	doub	1.39Å	1.47Å	Aromatic
C15	C20	sing	1.47Å	1.52Å
C16	C17	sing	1.51Å	1.54Å
C19	C18	sing	1.53Å	1.51Å
C19	C20	sing	1.52Å	1.52Å
C21	C18	sing	1.53Å	1.54Å
F1	C23	sing	1.40Å	1.37Å
O1	C20	doub	1.21Å	1.26Å
F2	C23	sing	1.40Å	1.34Å
F3	C23	sing	1.40Å	1.32Å
C17	C18	sing	1.53Å	1.54Å
C18	C22	sing	1.53Å	1.52Å
C8	H8	sing	1.09Å	1.10Å
N1	HN1	sing	0.97Å	1.00Å
N1	HN1A	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C21	H21	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C1	H1	sing	1.08Å	1.08Å
O3	HO3	sing	0.97Å	0.95Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C8	C13	112.3°	109.5°
N2	C8	C9	106.1°	109.5°
C8	N2	C5	125.2°	120.0°
N2	C8	H8	112.0°	109.5°
C8	N2	HN2	104.5°	120.0°
C13	C8	C9	115.1°	109.5°
C8	C13	C12	116.9°	109.4°
C13	C8	H8	102.5°	109.5°
C8	C13	H13	107.1°	109.5°
C8	C13	H13A	107.1°	109.5°
C8	C9	C10	113.2°	109.5°
C9	C8	H8	109.0°	109.5°
C8	C9	H9	108.2°	109.4°
C8	C9	H9A	108.2°	109.4°
C6	C5	N2	119.1°	120.2°
C6	C5	C4	115.9°	119.6°
C5	C6	C1	117.6°	119.7°
C5	C6	C7	123.2°	120.1°
N2	C5	C4	125.0°	120.1°
C5	N2	HN2	104.5°	119.9°
C5	C4	C3	124.8°	119.9°
C5	C4	H4	117.6°	120.1°
C1	C6	C7	119.2°	120.1°
C6	C1	C2	122.3°	120.1°
C6	C1	H1	118.9°	120.0°
C6	C7	N1	125.5°	120.0°
C6	C7	O2	113.1°	120.0°
N1	C7	O2	121.4°	120.0°
C7	N1	HN1	120.0°	120.0°
C7	N1	HN1A	120.0°	119.9°
C3	C2	C1	121.2°	120.4°
C2	C3	N3	123.6°	119.9°
C2	C3	C4	118.2°	120.3°
C3	C2	H2	119.4°	119.8°
C1	C2	H2	119.4°	119.7°
C2	C1	H1	118.8°	119.9°
C3	N3	N4	125.1°	125.7°
C3	N3	C16	118.0°	125.8°
N3	C3	C4	118.0°	119.9°
N4	N3	C16	116.9°	108.5°
N3	N4	C14	102.5°	109.1°
N3	C16	C15	102.3°	107.1°
N3	C16	C17	135.6°	129.8°
C3	C4	H4	117.6°	120.0°
N4	C14	C15	111.3°	107.7°
N4	C14	C23	119.1°	126.2°
C11	C10	C9	115.8°	109.5°
C10	C11	C12	115.3°	109.5°
C10	C11	O3	110.6°	109.5°
C11	C10	H10	107.4°	109.5°
C11	C10	H10A	107.4°	109.5°
C10	C11	H11	107.2°	109.5°
C9	C10	H10	107.4°	109.4°
C9	C10	H10A	107.4°	109.5°
C10	C9	H9	108.2°	109.5°
C10	C9	H9A	108.2°	109.5°
C12	C11	O3	116.1°	109.5°
C11	C12	C13	111.8°	109.5°
C12	C11	H11	100.2°	109.5°
C11	C12	H12	108.7°	109.5°
C11	C12	H12A	108.7°	109.4°
O3	C11	H11	106.1°	109.5°
C11	O3	HO3	109.5°	114.0°
C13	C12	H12	108.7°	109.5°
C13	C12	H12A	108.7°	109.5°
C12	C13	H13	107.1°	109.5°
C12	C13	H13A	107.1°	109.5°
C15	C14	C23	129.5°	126.2°
C14	C15	C16	106.9°	107.7°
C14	C15	C20	131.8°	130.8°
C14	C23	F1	105.1°	109.5°
C14	C23	F2	110.6°	109.5°
C14	C23	F3	108.2°	109.5°
C16	C15	C20	121.3°	121.5°
C15	C16	C17	122.0°	123.1°
C15	C20	C19	116.1°	115.0°
C15	C20	O1	122.5°	122.4°
C16	C17	C18	109.1°	109.2°
C16	C17	H17	109.6°	109.5°
C16	C17	H17A	109.6°	109.5°
C18	C19	C20	114.4°	108.3°
C19	C18	C21	103.4°	109.3°
C19	C18	C17	116.3°	110.7°
C19	C18	C22	107.2°	109.3°
C18	C19	H19	107.8°	109.7°
C18	C19	H19A	107.9°	109.7°
C19	C20	O1	121.4°	122.5°
C20	C19	H19	107.9°	109.7°
C20	C19	H19A	107.8°	109.7°
C21	C18	C17	110.3°	109.0°
C21	C18	C22	111.2°	109.2°
C18	C21	H21	109.5°	109.4°
C18	C21	H21A	109.5°	109.5°
C18	C21	H21B	109.4°	109.5°
F1	C23	F2	111.8°	109.5°
F1	C23	F3	106.3°	109.5°
F2	C23	F3	114.3°	109.5°
C17	C18	C22	108.2°	109.4°
C18	C17	H17	109.6°	109.5°
C18	C17	H17A	109.6°	109.5°
C18	C22	H22	109.5°	109.4°
C18	C22	H22A	109.5°	109.5°
C18	C22	H22B	109.5°	109.5°
HN1	N1	HN1A	120.0°	120.0°
H10	C10	H10A	111.5°	109.5°
H12	C12	H12A	110.2°	109.5°
H13	C13	H13A	111.8°	109.5°
H19	C19	H19A	111.1°	109.8°
H21	C21	H21A	109.4°	109.4°
H21	C21	H21B	109.5°	109.5°
H21A	C21	H21B	109.5°	109.5°
H9	C9	H9A	110.7°	109.5°
H17	C17	H17A	109.3°	109.5°
H22	C22	H22A	109.4°	109.4°
H22	C22	H22B	109.5°	109.5°
H22A	C22	H22B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C8	C13	C9	121.5°	120.0°
N2	C8	C13	H8	120.3°	120.0°
N2	C8	C9	H8	120.8°	120.0°
C8	N2	C5	C6	178.8°	173.8°
C8	N2	C5	HN2	120.0°	180.0°
C8	N2	C5	C4	1.3°	5.9°
N2	C8	C9	C10	174.6°	180.0°
N2	C8	C13	C12	144.9°	180.0°
N2	C8	C13	H13	24.9°	60.0°
N2	C8	C13	H13A	95.2°	60.0°
N2	C8	C9	H9	65.4°	60.0°
N2	C8	C9	H9A	54.6°	60.0°
C13	C8	C9	H8	114.4°	120.0°
C13	C8	N2	C5	147.7°	155.0°
C13	C8	C9	C10	49.7°	60.0°
C8	C13	C12	C11	26.7°	60.0°
C8	C13	C12	H13	120.0°	120.0°
C8	C13	C12	H13A	120.0°	120.0°
C13	C8	N2	HN2	27.7°	25.0°
C8	C13	C12	H12	146.7°	60.0°
C8	C13	C12	H12A	93.3°	180.0°
C8	C13	H13	H13A	117.0°	120.1°
C13	C8	C9	H9	169.7°	180.0°
C13	C8	C9	H9A	70.3°	60.0°
C9	C8	N2	C5	85.8°	85.0°
C8	C9	C10	C11	24.7°	60.0°
C8	C9	C10	H9	120.0°	120.0°
C8	C9	C10	H9A	120.0°	120.0°
C9	C8	C13	C12	23.3°	60.0°
C9	C8	N2	HN2	154.2°	95.0°
C8	C9	C10	H10	144.7°	180.0°
C8	C9	C10	H10A	95.3°	60.0°
C9	C8	C13	H13	96.7°	60.0°
C9	C8	C13	H13A	143.3°	180.0°
C8	C9	H9	H9A	118.5°	120.0°
C6	C5	N2	C4	177.5°	179.8°
C5	C6	C1	C7	179.0°	180.0°
C5	C6	C7	N1	177.4°	174.3°
C5	C6	C1	C2	0.0°	0.0°
C5	C6	C7	O2	2.4°	5.7°
C6	C5	C4	C3	0.5°	0.1°
C6	C5	N2	HN2	58.8°	6.1°
C6	C5	C4	H4	179.5°	180.0°
C5	C6	C1	H1	180.0°	180.0°
N2	C5	C6	C1	177.8°	180.0°
N2	C5	C6	C7	1.1°	0.1°
N2	C5	C4	C3	177.1°	179.7°
C5	N2	C8	H8	33.1°	35.0°
N2	C5	C4	H4	2.9°	0.2°
C4	C5	C6	C1	0.1°	0.3°
C4	C5	C6	C7	178.8°	179.7°
C5	C4	C3	C2	1.1°	0.6°
C5	C4	C3	N3	177.5°	179.7°
C5	C4	C3	H4	180.0°	179.9°
C4	C5	N2	HN2	118.7°	174.1°
C1	C6	C7	N1	1.5°	5.6°
C6	C1	C2	C3	0.6°	0.6°
C6	C1	C2	H1	180.0°	180.0°
C1	C6	C7	O2	178.7°	174.3°
C6	C1	C2	H2	179.4°	179.7°
C6	C7	N1	O2	179.8°	179.9°
C7	C6	C1	C2	178.9°	180.0°
C6	C7	N1	HN1	179.8°	0.0°
C6	C7	N1	HN1A	0.2°	180.0°
C7	C6	C1	H1	1.1°	0.0°
C7	N1	HN1	HN1A	179.9°	180.0°
C3	C2	C1	H2	180.0°	179.2°
C2	C3	N3	C4	176.1°	179.1°
C2	C3	N3	N4	126.2°	41.9°
C2	C3	N3	C16	56.2°	138.4°
C2	C3	C4	H4	178.8°	179.5°
C3	C2	C1	H1	179.4°	179.4°
C1	C2	C3	N3	177.3°	180.0°
C1	C2	C3	C4	1.2°	0.9°
O2	C7	N1	HN1	0.0°	179.9°
O2	C7	N1	HN1A	180.0°	0.0°
C3	N3	N4	C16	177.6°	179.7°
C3	N3	N4	C14	177.0°	179.9°
C3	N3	C16	C15	178.0°	179.9°
C3	N3	C16	C17	2.0°	0.3°
N3	C3	C2	H2	2.7°	0.9°
N3	C3	C4	H4	2.5°	0.4°
N4	N3	C3	C4	57.7°	137.2°
N3	N4	C14	C15	1.2°	0.1°
N3	N4	C14	C23	178.1°	180.0°
N4	N3	C16	C15	0.2°	0.2°
N4	N3	C16	C17	179.8°	180.0°
C16	N3	C3	C4	119.9°	42.5°
C16	N3	N4	C14	0.6°	0.2°
N3	C16	C15	C14	0.9°	0.2°
N3	C16	C15	C17	180.0°	179.8°
N3	C16	C15	C20	179.3°	179.9°
N3	C16	C17	C18	157.8°	159.7°
N3	C16	C17	H17	82.1°	80.4°
N3	C16	C17	H17A	37.8°	39.7°
C4	C3	C2	H2	178.8°	180.0°
N4	C14	C15	C23	179.2°	180.0°
N4	C14	C15	C16	1.4°	0.1°
N4	C14	C15	C20	178.8°	179.8°
N4	C14	C23	F1	127.7°	5.0°
N4	C14	C23	F2	111.5°	125.0°
N4	C14	C23	F3	14.5°	115.0°
C11	C10	C9	H10	120.0°	120.0°
C11	C10	C9	H10A	120.0°	120.0°
C10	C11	C12	O3	131.7°	120.0°
C10	C11	C12	H11	114.6°	120.0°
C10	C11	O3	H11	115.9°	120.0°
C10	C11	C12	C13	51.9°	60.0°
C11	C10	H10	H10A	117.4°	120.0°
C10	C11	C12	H12	171.9°	60.0°
C10	C11	C12	H12A	68.1°	180.0°
C10	C11	O3	HO3	180.0°	180.0°
C11	C10	C9	H9	144.7°	180.0°
C11	C10	C9	H9A	95.3°	59.9°
C9	C10	C11	C12	25.9°	60.0°
C9	C10	C11	O3	160.1°	60.0°
C10	C9	C8	H8	64.7°	60.0°
C9	C10	H10	H10A	117.4°	120.0°
C9	C10	C11	H11	84.6°	180.0°
C10	C9	H9	H9A	118.5°	120.1°
C12	C11	O3	H11	110.3°	120.0°
C11	C12	C13	H12	120.0°	120.0°
C11	C12	C13	H12A	120.0°	120.0°
C12	C11	C10	H10	94.1°	180.0°
C12	C11	C10	H10A	145.9°	60.0°
C11	C12	H12	H12A	119.1°	120.0°
C11	C12	C13	H13	146.7°	60.0°
C11	C12	C13	H13A	93.3°	180.0°
C12	C11	O3	HO3	46.2°	60.0°
O3	C11	C12	C13	176.5°	60.0°
O3	C11	C10	H10	40.2°	60.0°
O3	C11	C10	H10A	79.9°	180.0°
O3	C11	C12	H12	56.5°	180.0°
O3	C11	C12	H12A	63.5°	60.0°
C12	C13	C8	H8	94.8°	60.0°
C13	C12	C11	H11	62.8°	180.0°
C13	C12	H12	H12A	119.1°	120.0°
C12	C13	H13	H13A	116.9°	120.0°
C14	C15	C16	C20	179.8°	179.7°
C14	C15	C16	C17	179.1°	180.0°
C14	C15	C20	C19	179.6°	167.9°
C15	C14	C23	F1	51.5°	175.0°
C14	C15	C20	O1	0.5°	11.6°
C15	C14	C23	F2	69.4°	55.0°
C15	C14	C23	F3	164.7°	65.1°
C23	C14	C15	C16	177.8°	179.9°
C23	C14	C15	C20	2.0°	0.2°
C14	C23	F1	F2	120.0°	120.0°
C14	C23	F1	F3	114.5°	120.0°
C14	C23	F2	F3	122.4°	120.0°
C16	C15	C20	C19	0.6°	11.8°
C16	C15	C20	O1	179.3°	168.8°
C15	C16	C17	C18	22.2°	20.1°
C15	C16	C17	H17	97.8°	99.8°
C15	C16	C17	H17A	142.2°	140.0°
C20	C15	C16	C17	0.7°	0.3°
C15	C20	C19	C18	26.0°	43.2°
C15	C20	C19	O1	179.9°	179.4°
C15	C20	C19	H19	93.9°	76.5°
C15	C20	C19	H19A	146.0°	162.9°
C16	C17	C18	C19	48.8°	52.5°
C16	C17	C18	C21	166.1°	172.7°
C16	C17	C18	H17	120.0°	119.9°
C16	C17	C18	H17A	120.0°	119.9°
C16	C17	C18	C22	71.9°	67.9°
C16	C17	H17	H17A	120.1°	120.1°
C18	C19	C20	H19	120.0°	119.7°
C18	C19	C20	H19A	120.0°	119.7°
C19	C18	C21	C17	125.1°	121.1°
C19	C18	C21	C22	114.8°	119.5°
C18	C19	C20	O1	153.9°	137.4°
C19	C18	C17	C22	120.7°	120.4°
C18	C19	H19	H19A	118.0°	120.5°
C19	C18	C21	H21	180.0°	60.0°
C19	C18	C21	H21A	60.0°	180.0°
C19	C18	C21	H21B	60.0°	60.0°
C19	C18	C17	H17	71.2°	67.4°
C19	C18	C17	H17A	168.8°	172.4°
C19	C18	C22	H22	180.0°	60.0°
C19	C18	C22	H22A	60.0°	180.0°
C19	C18	C22	H22B	60.0°	60.0°
C20	C19	C18	C21	173.8°	174.8°
C20	C19	C18	C17	52.7°	65.1°
C20	C19	C18	C22	68.5°	55.4°
C20	C19	H19	H19A	118.0°	120.6°
C21	C18	C17	C22	121.9°	119.4°
C21	C18	C19	H19	53.8°	65.5°
C21	C18	C19	H19A	66.2°	55.1°
C18	C21	H21	H21A	120.0°	119.9°
C18	C21	H21	H21B	120.0°	120.0°
C18	C21	H21A	H21B	120.0°	120.0°
C21	C18	C17	H17	46.1°	52.8°
C21	C18	C17	H17A	73.8°	67.4°
C21	C18	C22	H22	67.6°	59.4°
C21	C18	C22	H22A	172.4°	60.5°
C21	C18	C22	H22B	52.5°	179.4°
F1	C23	F2	F3	120.8°	120.0°
O1	C20	C19	H19	86.2°	102.9°
O1	C20	C19	H19A	33.9°	17.7°
C17	C18	C19	H19	67.3°	54.6°
C17	C18	C19	H19A	172.7°	175.2°
C17	C18	C21	H21	54.9°	61.0°
C17	C18	C21	H21A	174.9°	58.9°
C17	C18	C21	H21B	65.1°	178.9°
C18	C17	H17	H17A	120.2°	120.2°
C17	C18	C22	H22	53.8°	178.7°
C17	C18	C22	H22A	66.2°	58.7°
C17	C18	C22	H22B	173.8°	61.3°
C22	C18	C19	H19	171.5°	175.1°
C22	C18	C19	H19A	51.4°	64.3°
C22	C18	C21	H21	65.2°	179.5°
C22	C18	C21	H21A	54.8°	60.6°
C22	C18	C21	H21B	174.8°	59.5°
C22	C18	C17	H17	168.0°	172.2°
C22	C18	C17	H17A	48.1°	52.0°
C18	C22	H22	H22A	120.0°	120.0°
C18	C22	H22	H22B	120.0°	120.0°
C18	C22	H22A	H22B	120.0°	120.0°
H8	C8	N2	HN2	86.9°	145.0°
H8	C8	C13	H13	145.2°	NaN°
H8	C8	C13	H13A	25.2°	60.0°
H8	C8	C9	H9	55.3°	60.0°
H8	C8	C9	H9A	175.3°	180.0°
H2	C2	C1	H1	0.6°	0.2°
H10	C10	C11	H11	155.4°	60.0°
H10	C10	C9	H9	95.4°	60.0°
H10	C10	C9	H9A	24.7°	60.0°
H10A	C10	C11	H11	35.4°	60.0°
H10A	C10	C9	H9	24.6°	60.0°
H10A	C10	C9	H9A	144.6°	180.0°
H11	C11	C12	H12	57.2°	60.0°
H11	C11	C12	H12A	177.2°	60.0°
H11	C11	O3	HO3	64.1°	60.0°
H12	C12	C13	H13	93.3°	NaN°
H12	C12	C13	H13A	26.7°	60.0°
H12A	C12	C13	H13	26.7°	60.0°
H12A	C12	C13	H13A	146.7°	60.0°
H21	C21	H21A	H21B	120.0°	120.1°
H22	C22	H22A	H22B	120.0°	120.0°

Definition date:	2010-09-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3OPD