X98

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.51Å
C1	C2	sing	1.53Å	1.53Å
C2	N3	sing	1.47Å	1.45Å
N3	C4	sing	1.35Å	1.42Å
N3	C12	sing	1.38Å	1.41Å
C4	C5	sing	1.47Å	1.52Å
C4	O13	doub	1.22Å	1.25Å
C5	N6	doub	1.31Å	1.32Å
C5	C14	sing	1.48Å	1.49Å
N6	C7	sing	1.35Å	1.40Å
C7	C8	doub	1.40Å	1.42Å	Aromatic
C7	C12	sing	1.41Å	1.45Å	Aromatic
C8	C9	sing	1.36Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.43Å	Aromatic
C14	C15	doub	1.40Å	1.41Å	Aromatic
C14	C19	sing	1.40Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.40Å	Aromatic
C16	C17	doub	1.38Å	1.41Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C18	C19	doub	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
N	CA	sing	1.47Å	1.46Å
N	CD	sing	1.47Å	1.47Å
CA	C3	sing	1.51Å	1.52Å
CA	CB	sing	1.54Å	1.53Å
CA	HA	sing	1.09Å	1.10Å
C3	O1	doub	1.21Å	1.23Å
CB	CG	sing	1.55Å	1.53Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD	sing	1.55Å	1.51Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	HD2	sing	1.09Å	1.10Å
CD	HD3	sing	1.09Å	1.10Å
N1	CD1	sing	1.47Å	1.47Å
N1	CA1	sing	1.47Å	1.46Å
CD1	CG1	sing	1.54Å	1.51Å
CA1	CB1	sing	1.55Å	1.52Å
CB1	CG1	sing	1.55Å	1.49Å
CD1	HD	sing	1.09Å	1.10Å
CD1	HDA	sing	1.09Å	1.10Å
CA1	HA1	sing	1.09Å	1.10Å
CA1	HAA	sing	1.09Å	1.10Å
CB1	HB	sing	1.09Å	1.10Å
CB1	HBA	sing	1.09Å	1.10Å
CG1	HG	sing	1.09Å	1.10Å
CG1	HGA	sing	1.09Å	1.10Å
C	N	sing	1.35Å	1.34Å
C3	N1	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	120.7°	120.1°
O	C	N	121.8°	120.0°
C	C1	C2	108.7°	109.4°
C	C1	H1	109.7°	109.5°
C	C1	H1A	109.8°	109.5°
C1	C	N	110.4°	120.0°
C1	C2	N3	114.8°	109.5°
C2	C1	H1	109.7°	109.5°
C2	C1	H1A	109.7°	109.5°
C1	C2	H2	107.7°	109.5°
C1	C2	H2A	107.7°	109.5°
C2	N3	C4	117.7°	120.5°
C2	N3	C12	121.6°	120.5°
N3	C2	H2	107.8°	109.5°
N3	C2	H2A	107.8°	109.4°
C4	N3	C12	120.7°	119.0°
N3	C4	C5	116.5°	119.1°
N3	C4	O13	119.0°	120.4°
N3	C12	C7	118.6°	120.2°
N3	C12	C11	122.6°	120.2°
C5	C4	O13	124.5°	120.4°
C4	C5	N6	122.7°	120.0°
C4	C5	C14	116.0°	120.0°
N6	C5	C14	121.2°	120.0°
C5	N6	C7	119.3°	121.0°
C5	C14	C15	120.1°	120.2°
C5	C14	C19	120.6°	120.1°
N6	C7	C8	118.9°	120.0°
N6	C7	C12	122.2°	120.6°
C8	C7	C12	119.0°	119.3°
C7	C8	C9	120.5°	120.0°
C7	C8	H8	119.7°	119.9°
C7	C12	C11	118.7°	119.6°
C8	C9	C10	120.6°	120.7°
C9	C8	H8	119.8°	120.1°
C8	C9	H9	119.7°	119.7°
C9	C10	C11	120.7°	120.5°
C10	C9	H9	119.7°	119.6°
C9	C10	H10	119.7°	119.7°
C10	C11	C12	120.5°	119.8°
C11	C10	H10	119.7°	119.7°
C10	C11	H11	119.7°	120.1°
C12	C11	H11	119.8°	120.1°
C15	C14	C19	119.3°	119.7°
C14	C15	C16	120.1°	119.9°
C14	C15	H15	119.9°	120.1°
C14	C19	C18	120.3°	119.8°
C14	C19	H19	119.8°	120.0°
C15	C16	C17	120.3°	120.1°
C16	C15	H15	120.0°	120.0°
C15	C16	H16	119.8°	120.0°
C16	C17	C18	119.9°	120.3°
C17	C16	H16	119.9°	119.9°
C16	C17	H17	120.0°	119.9°
C17	C18	C19	120.1°	120.2°
C18	C17	H17	120.1°	119.8°
C17	C18	H18	120.0°	119.9°
C19	C18	H18	119.9°	119.9°
C18	C19	H19	119.8°	120.1°
H1	C1	H1A	109.2°	109.5°
H2	C2	H2A	111.1°	109.5°
CA	N	CD	111.4°	108.7°
N	CA	C3	111.7°	109.9°
N	CA	CB	103.8°	107.3°
N	CA	HA	112.6°	109.9°
CA	N	C	121.3°	125.6°
N	CD	CG	102.9°	104.8°
N	CD	HD2	111.8°	110.4°
N	CD	HD3	111.8°	110.4°
CD	N	C	127.3°	125.7°
C3	CA	CB	112.1°	109.9°
C3	CA	HA	104.5°	109.9°
CA	C3	O1	120.9°	120.0°
CA	C3	N1	116.8°	120.0°
CB	CA	HA	112.3°	110.0°
CA	CB	CG	105.8°	102.9°
CA	CB	HB2	110.7°	110.7°
CA	CB	HB3	110.7°	110.8°
O1	C3	N1	122.3°	120.0°
CG	CB	HB2	110.7°	110.7°
CG	CB	HB3	110.7°	110.7°
CB	CG	CD	108.3°	101.5°
CB	CG	HG2	109.9°	111.0°
CB	CG	HG3	109.9°	111.0°
HB2	CB	HB3	108.2°	110.7°
CD	CG	HG2	109.8°	111.2°
CD	CG	HG3	109.9°	110.9°
CG	CD	HD2	111.7°	110.5°
CG	CD	HD3	111.7°	110.3°
HG2	CG	HG3	109.1°	110.9°
HD2	CD	HD3	107.1°	110.4°
CD1	N1	CA1	111.8°	108.7°
N1	CD1	CG1	103.4°	107.3°
N1	CD1	HD	111.5°	109.9°
N1	CD1	HDA	111.5°	109.9°
CD1	N1	C3	125.8°	125.7°
N1	CA1	CB1	102.5°	104.8°
N1	CA1	HA1	111.9°	110.4°
N1	CA1	HAA	111.9°	110.4°
CA1	N1	C3	122.3°	125.7°
CD1	CG1	CB1	106.5°	103.0°
CG1	CD1	HD	111.5°	109.9°
CG1	CD1	HDA	111.6°	109.9°
CD1	CG1	HG	110.5°	110.7°
CD1	CG1	HGA	110.5°	110.8°
CA1	CB1	CG1	103.5°	101.5°
CB1	CA1	HA1	111.9°	110.3°
CB1	CA1	HAA	111.9°	110.4°
CA1	CB1	HB	111.5°	111.0°
CA1	CB1	HBA	111.5°	110.9°
CG1	CB1	HB	111.5°	111.0°
CG1	CB1	HBA	111.5°	111.1°
CB1	CG1	HG	110.5°	110.8°
CB1	CG1	HGA	110.5°	110.6°
HD	CD1	HDA	107.3°	110.0°
HA1	CA1	HAA	107.0°	110.4°
HB	CB1	HBA	107.4°	110.9°
HG	CG1	HGA	108.4°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	N	150.8°	179.7°
O	C	C1	C2	22.2°	0.0°
O	C	C1	H1	142.2°	120.0°
O	C	C1	H1A	97.8°	120.0°
O	C	N	CA	29.7°	0.0°
O	C	N	CD	149.5°	179.7°
C	C1	C2	H1	120.0°	120.0°
C	C1	C2	H1A	120.0°	120.0°
C	C1	C2	N3	134.2°	180.0°
C	C1	H1	H1A	120.4°	120.0°
C	C1	C2	H2	14.2°	60.0°
C	C1	C2	H2A	105.8°	60.0°
C1	C	N	CA	179.8°	179.7°
C1	C	N	CD	0.9°	0.6°
C1	C2	N3	H2	120.0°	120.0°
C1	C2	N3	H2A	120.0°	120.0°
C1	C2	N3	C4	84.8°	90.0°
C1	C2	N3	C12	95.0°	90.2°
C2	C1	H1	H1A	120.3°	120.0°
C1	C2	H2	H2A	117.8°	120.0°
C2	C1	C	N	173.0°	179.8°
C2	N3	C4	C12	179.9°	179.8°
C2	N3	C4	C5	179.7°	180.0°
C2	N3	C4	O13	0.1°	0.0°
C2	N3	C12	C7	179.8°	179.7°
C2	N3	C12	C11	0.0°	0.4°
N3	C2	C1	H1	105.8°	60.0°
N3	C2	C1	H1A	14.2°	60.0°
N3	C2	H2	H2A	117.9°	119.9°
N3	C4	C5	O13	179.6°	180.0°
N3	C4	C5	N6	0.3°	0.1°
N3	C4	C5	C14	179.7°	180.0°
C4	N3	C12	C7	0.4°	0.5°
C4	N3	C12	C11	179.9°	179.8°
C4	N3	C2	H2	155.2°	30.1°
C4	N3	C2	H2A	35.2°	150.0°
C12	N3	C4	C5	0.4°	0.2°
C12	N3	C4	O13	179.9°	179.8°
N3	C12	C7	N6	0.3°	0.5°
N3	C12	C7	C8	179.9°	179.8°
N3	C12	C7	C11	179.7°	179.3°
N3	C12	C11	C10	179.9°	179.8°
C12	N3	C2	H2	25.0°	149.8°
C12	N3	C2	H2A	145.0°	29.8°
N3	C12	C11	H11	0.1°	0.5°
C4	C5	N6	C14	179.9°	180.0°
C4	C5	N6	C7	0.2°	0.0°
C4	C5	C14	C15	154.0°	150.7°
C4	C5	C14	C19	26.1°	29.7°
O13	C4	C5	N6	179.9°	180.0°
O13	C4	C5	C14	0.1°	0.0°
C5	N6	C7	C8	180.0°	180.0°
C5	N6	C7	C12	0.2°	0.3°
N6	C5	C14	C15	25.9°	29.4°
N6	C5	C14	C19	154.0°	150.3°
C14	C5	N6	C7	179.9°	180.0°
C5	C14	C15	C19	180.0°	179.7°
C5	C14	C15	C16	179.7°	180.0°
C5	C14	C19	C18	179.8°	179.7°
C5	C14	C15	H15	0.3°	0.0°
C5	C14	C19	H19	0.2°	0.1°
N6	C7	C8	C12	179.8°	179.7°
N6	C7	C8	C9	180.0°	180.0°
N6	C7	C12	C11	180.0°	179.8°
N6	C7	C8	H8	0.0°	0.1°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.1°
C8	C7	C12	C11	0.2°	0.5°
C7	C8	C9	H9	179.9°	180.0°
C12	C7	C8	C9	0.2°	0.3°
C7	C12	C11	C10	0.2°	0.5°
C12	C7	C8	H8	179.8°	179.8°
C7	C12	C11	H11	179.8°	179.8°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.1°
C8	C9	C10	H10	179.9°	180.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.2°	0.2°
C10	C9	C8	H8	179.9°	180.0°
C9	C10	C11	H11	179.8°	180.0°
C10	C11	C12	H11	180.0°	179.7°
C11	C10	C9	H9	179.9°	180.0°
C12	C11	C10	H10	179.8°	179.8°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.2°	0.0°
C15	C14	C19	C18	0.2°	0.6°
C14	C15	C16	H16	179.8°	180.0°
C15	C14	C19	H19	179.8°	179.7°
C19	C14	C15	C16	0.2°	0.3°
C14	C19	C18	C17	0.1°	0.6°
C14	C19	C18	H19	180.0°	179.6°
C19	C14	C15	H15	179.7°	179.7°
C14	C19	C18	H18	179.9°	179.7°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.9°	179.9°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.3°
C17	C16	C15	H15	179.8°	180.0°
C16	C17	C18	H18	179.9°	180.0°
C17	C18	C19	H18	180.0°	179.7°
C18	C17	C16	H16	179.9°	180.0°
C17	C18	C19	H19	179.9°	179.7°
C19	C18	C17	H17	179.9°	179.7°
H1	C1	C2	H2	134.2°	180.0°
H1	C1	C2	H2A	14.2°	60.0°
H1	C1	C	N	67.0°	59.7°
H1A	C1	C2	H2	105.8°	60.0°
H1A	C1	C2	H2A	134.2°	180.0°
H1A	C1	C	N	53.0°	60.3°
H8	C8	C9	H9	0.1°	0.1°
H9	C9	C10	H10	0.1°	0.0°
H10	C10	C11	H11	0.2°	0.1°
H15	C15	C16	H16	0.2°	0.1°
H16	C16	C17	H17	0.2°	0.0°
H17	C17	C18	H18	0.1°	0.0°
H18	C18	C19	H19	0.1°	0.0°
CA	N	CD	C	179.3°	179.8°
N	CA	C3	CB	116.1°	117.8°
N	CA	C3	HA	122.0°	121.0°
N	CA	CB	HA	122.0°	119.5°
N	CA	C3	O1	12.0°	0.0°
N	CA	CB	CG	14.3°	22.2°
N	CA	CB	HB2	134.3°	140.6°
N	CA	CB	HB3	105.7°	96.2°
CA	N	CD	CG	28.4°	24.4°
CA	N	CD	HD2	148.4°	94.5°
CA	N	CD	HD3	91.6°	143.2°
N	CA	C3	N1	168.9°	180.0°
CD	N	CA	C3	93.8°	120.7°
CD	N	CA	CB	27.2°	1.3°
CD	N	CA	HA	148.9°	118.3°
N	CD	CG	CB	17.6°	37.3°
N	CD	CG	HD2	120.0°	118.9°
N	CD	CG	HD3	120.0°	118.8°
N	CD	CG	HG2	137.7°	80.8°
N	CD	CG	HG3	102.4°	155.3°
N	CD	HD2	HD3	122.7°	122.3°
C3	CA	CB	HA	117.3°	121.1°
CA	C3	O1	N1	179.0°	180.0°
C3	CA	CB	CG	106.5°	97.2°
C3	CA	CB	HB2	13.5°	21.1°
C3	CA	CB	HB3	133.5°	144.4°
CA	C3	N1	CD1	178.4°	180.0°
CA	C3	N1	CA1	0.1°	0.3°
C3	CA	N	C	86.8°	59.6°
CB	CA	C3	O1	104.0°	117.8°
CA	CB	CG	HB2	120.0°	118.4°
CA	CB	CG	HB3	120.0°	118.4°
CA	CB	HB2	HB3	121.5°	123.3°
CA	CB	CG	CD	2.2°	35.7°
CA	CB	CG	HG2	122.2°	82.6°
CA	CB	CG	HG3	117.8°	153.6°
CB	CA	N	C	152.2°	179.0°
CB	CA	C3	N1	75.0°	62.2°
HA	CA	C3	O1	134.1°	121.0°
HA	CA	CB	CG	136.3°	141.7°
HA	CA	CB	HB2	103.7°	99.9°
HA	CA	CB	HB3	16.2°	23.3°
HA	CA	N	C	30.4°	61.5°
HA	CA	C3	N1	46.9°	58.9°
O1	C3	N1	CD1	0.6°	0.0°
O1	C3	N1	CA1	178.9°	179.7°
CG	CB	HB2	HB3	121.5°	123.2°
CB	CG	CD	HG2	120.0°	118.1°
CB	CG	CD	HG3	120.0°	118.0°
CB	CG	HG2	HG3	120.5°	123.9°
CB	CG	CD	HD2	137.7°	81.6°
CB	CG	CD	HD3	102.4°	156.1°
HB2	CB	CG	CD	117.8°	154.0°
HB2	CB	CG	HG2	2.2°	35.8°
HB2	CB	CG	HG3	122.2°	88.0°
HB3	CB	CG	CD	122.2°	82.7°
HB3	CB	CG	HG2	117.8°	159.0°
HB3	CB	CG	HG3	2.2°	35.2°
CD	CG	HG2	HG3	120.4°	123.9°
CG	CD	HD2	HD3	122.6°	122.3°
CG	CD	N	C	150.9°	155.8°
HG2	CG	CD	HD2	102.3°	160.3°
HG2	CG	CD	HD3	17.7°	38.0°
HG3	CG	CD	HD2	17.6°	36.4°
HG3	CG	CD	HD3	137.6°	85.9°
HD2	CD	N	C	30.9°	85.3°
HD3	CD	N	C	89.1°	37.0°
CD1	N1	CA1	C3	178.5°	179.7°
N1	CD1	CG1	HD	120.0°	119.4°
N1	CD1	CG1	HDA	120.0°	119.4°
CD1	N1	CA1	CB1	21.6°	24.3°
N1	CD1	CG1	CB1	20.6°	22.0°
N1	CD1	HD	HDA	122.4°	121.1°
CD1	N1	CA1	HA1	98.4°	94.4°
CD1	N1	CA1	HAA	141.6°	143.2°
N1	CD1	CG1	HG	140.6°	140.5°
N1	CD1	CG1	HGA	99.4°	96.2°
CA1	N1	CD1	CG1	1.2°	1.3°
N1	CA1	CB1	HA1	120.0°	118.8°
N1	CA1	CB1	HAA	120.0°	118.9°
N1	CA1	CB1	CG1	33.3°	37.1°
CA1	N1	CD1	HD	121.2°	120.7°
CA1	N1	CD1	HDA	118.8°	118.2°
N1	CA1	HA1	HAA	122.8°	122.3°
N1	CA1	CB1	HB	153.3°	155.1°
N1	CA1	CB1	HBA	86.7°	81.1°
CD1	CG1	CB1	CA1	33.9°	35.5°
CD1	CG1	CB1	HG	120.0°	118.4°
CD1	CG1	CB1	HGA	120.0°	118.4°
CG1	CD1	HD	HDA	122.5°	121.1°
CD1	CG1	CB1	HB	153.9°	153.5°
CD1	CG1	CB1	HBA	86.0°	82.6°
CD1	CG1	HG	HGA	121.2°	123.3°
CG1	CD1	N1	C3	177.2°	179.0°
CA1	CB1	CG1	HB	120.0°	118.0°
CA1	CB1	CG1	HBA	120.0°	118.0°
CB1	CA1	HA1	HAA	122.8°	122.3°
CA1	CB1	HB	HBA	122.4°	123.8°
CA1	CB1	CG1	HG	154.0°	153.9°
CA1	CB1	CG1	HGA	86.0°	82.9°
CB1	CA1	N1	C3	156.9°	155.9°
CB1	CG1	CD1	HD	99.4°	97.4°
CB1	CG1	CD1	HDA	140.6°	141.5°
CG1	CB1	CA1	HA1	86.7°	81.8°
CG1	CB1	CA1	HAA	153.3°	156.0°
CG1	CB1	HB	HBA	122.4°	124.1°
CB1	CG1	HG	HGA	121.2°	123.1°
HD	CD1	CG1	HG	20.6°	21.1°
HD	CD1	CG1	HGA	140.6°	144.4°
HD	CD1	N1	C3	57.2°	59.5°
HDA	CD1	CG1	HG	99.4°	100.1°
HDA	CD1	CG1	HGA	20.6°	23.2°
HDA	CD1	N1	C3	62.7°	61.6°
HA1	CA1	CB1	HB	33.3°	36.3°
HA1	CA1	CB1	HBA	153.3°	160.1°
HA1	CA1	N1	C3	83.1°	85.3°
HAA	CA1	CB1	HB	86.7°	86.0°
HAA	CA1	CB1	HBA	33.3°	37.8°
HAA	CA1	N1	C3	36.9°	37.0°
HB	CB1	CG1	HG	86.0°	88.1°
HB	CB1	CG1	HGA	34.0°	35.1°
HBA	CB1	CG1	HG	34.0°	35.9°
HBA	CB1	CG1	HGA	154.0°	159.1°

Definition date:	2008-10-15
Last modified:	2012-01-11
Release status:	REL
Processing site:	PDBJ
Derived from:	3EQ8