PRD_000247

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.23Å
C1	C2	sing	1.51Å	1.53Å
C2	C3	sing	1.53Å	1.54Å
C2	H22	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.54Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.53Å
C4	CM4	sing	1.53Å	1.53Å
C4	H4	sing	1.09Å	1.10Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C5	H53	sing	1.09Å	1.10Å
CM4	HM41	sing	1.09Å	1.10Å
CM4	HM42	sing	1.09Å	1.10Å
CM4	HM43	sing	1.09Å	1.10Å
N	CA	sing	1.47Å	1.45Å
N	H	sing	0.97Å	1.00Å
CA	C	sing	1.51Å	1.53Å
CA	CB	sing	1.53Å	1.52Å
CA	HA	sing	1.09Å	1.10Å
C	O	doub	1.21Å	1.23Å
CB	CG	sing	1.53Å	1.55Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD1	sing	1.53Å	1.54Å
CG	CD2	sing	1.53Å	1.54Å
CG	HG	sing	1.09Å	1.10Å
CD1	HD11	sing	1.09Å	1.10Å
CD1	HD12	sing	1.09Å	1.10Å
CD1	HD13	sing	1.09Å	1.10Å
CD2	HD21	sing	1.09Å	1.10Å
CD2	HD22	sing	1.09Å	1.10Å
CD2	HD23	sing	1.09Å	1.10Å
N1	CA1	sing	1.47Å	1.45Å
N1	H1	sing	0.97Å	1.00Å
CA1	C6	sing	1.51Å	1.53Å
CA1	CB1	sing	1.53Å	1.53Å
CA1	HA1	sing	1.09Å	1.10Å
C6	O2	doub	1.21Å	1.23Å
CB1	CG1	sing	1.51Å	1.53Å
CB1	HB21	sing	1.09Å	1.10Å
CB1	HB31	sing	1.09Å	1.10Å
CG1	CD11	doub	1.38Å	1.41Å	Aromatic
CG1	CD21	sing	1.38Å	1.41Å	Aromatic
CD11	CE1	sing	1.38Å	1.40Å	Aromatic
CD11	HD1	sing	1.08Å	1.08Å
CD21	CE2	doub	1.38Å	1.40Å	Aromatic
CD21	HD2	sing	1.08Å	1.08Å
CE1	CZ	doub	1.38Å	1.40Å	Aromatic
CE1	HE1	sing	1.08Å	1.08Å
CE2	CZ	sing	1.38Å	1.40Å	Aromatic
CE2	HE2	sing	1.08Å	1.08Å
CZ	HZ	sing	1.08Å	1.08Å
N2	HN1	sing	0.97Å	1.00Å
N2	HN2	sing	0.97Å	1.00Å
C11	C21	sing	1.51Å	1.53Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C21	O21	doub	1.21Å	1.23Å
C21	N3	sing	1.35Å	1.34Å
N3	O3	sing	1.42Å	1.24Å
N3	HN	sing	0.97Å	1.00Å
O3	HO	sing	0.97Å	0.95Å
C1	N	sing	1.35Å	1.34Å
C2	C11	sing	1.53Å	1.54Å
C	N1	sing	1.35Å	1.34Å
C6	N2	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.0°	120.0°
O1	C1	N	122.6°	120.0°
C1	C2	C3	109.0°	109.5°
C1	C2	H22	109.7°	109.5°
C2	C1	N	117.3°	120.0°
C1	C2	C11	114.1°	109.5°
C3	C2	H22	106.3°	109.4°
C2	C3	C4	109.6°	109.5°
C2	C3	H31	109.4°	109.5°
C2	C3	H32	109.4°	109.4°
C3	C2	C11	117.0°	109.5°
H22	C2	C11	100.0°	109.5°
C4	C3	H31	109.4°	109.5°
C4	C3	H32	109.4°	109.5°
C3	C4	C5	110.5°	109.4°
C3	C4	CM4	110.7°	109.5°
C3	C4	H4	108.5°	109.5°
H31	C3	H32	109.6°	109.4°
C5	C4	CM4	111.1°	109.5°
C5	C4	H4	108.0°	109.5°
C4	C5	H51	109.5°	109.4°
C4	C5	H52	109.4°	109.5°
C4	C5	H53	109.4°	109.5°
CM4	C4	H4	107.8°	109.5°
C4	CM4	HM41	109.5°	109.4°
C4	CM4	HM42	109.5°	109.5°
C4	CM4	HM43	109.5°	109.5°
H51	C5	H52	109.5°	109.5°
H51	C5	H53	109.4°	109.5°
H52	C5	H53	109.5°	109.5°
HM41	CM4	HM42	109.5°	109.5°
HM41	CM4	HM43	109.5°	109.5°
HM42	CM4	HM43	109.4°	109.5°
CA	N	H	118.5°	120.0°
N	CA	C	108.2°	109.5°
N	CA	CB	111.0°	109.5°
N	CA	HA	110.4°	109.5°
CA	N	C1	123.0°	120.0°
H	N	C1	118.5°	120.0°
C	CA	CB	112.5°	109.5°
C	CA	HA	108.8°	109.5°
CA	C	O	119.1°	120.0°
CA	C	N1	118.4°	120.0°
CB	CA	HA	105.9°	109.4°
CA	CB	CG	111.1°	109.5°
CA	CB	HB2	108.9°	109.5°
CA	CB	HB3	108.6°	109.5°
O	C	N1	122.6°	120.0°
CG	CB	HB2	108.9°	109.5°
CG	CB	HB3	108.6°	109.5°
CB	CG	CD1	113.5°	109.5°
CB	CG	CD2	113.5°	109.4°
CB	CG	HG	103.1°	109.5°
HB2	CB	HB3	110.7°	109.4°
CD1	CG	CD2	107.8°	109.5°
CD1	CG	HG	109.4°	109.5°
CG	CD1	HD11	109.5°	109.5°
CG	CD1	HD12	109.5°	109.4°
CG	CD1	HD13	109.5°	109.5°
CD2	CG	HG	109.4°	109.5°
CG	CD2	HD21	109.5°	109.5°
CG	CD2	HD22	109.5°	109.4°
CG	CD2	HD23	109.5°	109.5°
HD11	CD1	HD12	109.5°	109.5°
HD11	CD1	HD13	109.4°	109.5°
HD12	CD1	HD13	109.5°	109.5°
HD21	CD2	HD22	109.4°	109.5°
HD21	CD2	HD23	109.5°	109.5°
HD22	CD2	HD23	109.5°	109.5°
CA1	N1	H1	120.0°	119.9°
N1	CA1	C6	107.8°	109.5°
N1	CA1	CB1	111.0°	109.5°
N1	CA1	HA1	110.8°	109.4°
CA1	N1	C	120.0°	120.0°
H1	N1	C	120.0°	120.1°
C6	CA1	CB1	112.9°	109.5°
C6	CA1	HA1	108.9°	109.5°
CA1	C6	O2	120.2°	120.0°
CA1	C6	N2	117.7°	120.0°
CB1	CA1	HA1	105.5°	109.5°
CA1	CB1	CG1	115.6°	109.5°
CA1	CB1	HB21	107.5°	109.4°
CA1	CB1	HB31	106.0°	109.5°
O2	C6	N2	122.1°	120.0°
CG1	CB1	HB21	107.5°	109.4°
CG1	CB1	HB31	106.1°	109.5°
CB1	CG1	CD11	122.0°	120.0°
CB1	CG1	CD21	120.2°	120.0°
HB21	CB1	HB31	114.4°	109.5°
CD11	CG1	CD21	117.8°	120.0°
CG1	CD11	CE1	119.9°	120.0°
CG1	CD11	HD1	120.1°	120.0°
CG1	CD21	CE2	120.0°	120.0°
CG1	CD21	HD2	120.0°	120.0°
CE1	CD11	HD1	120.1°	120.0°
CD11	CE1	CZ	120.1°	120.0°
CD11	CE1	HE1	119.9°	120.0°
CE2	CD21	HD2	120.0°	120.0°
CD21	CE2	CZ	119.2°	120.0°
CD21	CE2	HE2	120.4°	120.0°
CZ	CE1	HE1	119.9°	119.9°
CE1	CZ	CE2	118.9°	120.0°
CE1	CZ	HZ	120.6°	120.0°
CZ	CE2	HE2	120.4°	120.0°
CE2	CZ	HZ	120.5°	120.0°
HN1	N2	HN2	125.2°	120.0°
HN1	N2	C6	109.5°	120.0°
HN2	N2	C6	125.3°	120.0°
C21	C11	H12	107.0°	109.5°
C21	C11	H13	105.2°	109.5°
C11	C21	O21	120.0°	120.1°
C11	C21	N3	117.2°	120.0°
C21	C11	C2	117.1°	109.5°
H12	C11	H13	115.7°	109.5°
H12	C11	C2	107.0°	109.5°
H13	C11	C2	105.2°	109.5°
O21	C21	N3	122.8°	119.9°
C21	N3	O3	118.8°	120.0°
C21	N3	HN	120.6°	120.0°
O3	N3	HN	120.6°	120.0°
N3	O3	HO	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N	177.9°	180.0°
O1	C1	C2	C3	53.4°	96.6°
O1	C1	C2	H22	169.4°	143.5°
O1	C1	N	CA	3.0°	5.3°
O1	C1	N	H	177.0°	174.8°
O1	C1	C2	C11	79.4°	23.5°
C1	C2	C3	H22	118.1°	120.0°
C1	C2	C3	C11	131.3°	120.0°
C1	C2	H22	C11	120.3°	120.0°
C1	C2	C3	C4	85.8°	66.3°
C1	C2	C3	H31	154.2°	173.6°
C1	C2	C3	H32	34.2°	53.7°
C2	C1	N	CA	174.8°	174.8°
C2	C1	N	H	5.2°	5.2°
C1	C2	C11	C21	52.5°	175.0°
C1	C2	C11	H12	67.5°	65.0°
C1	C2	C11	H13	168.9°	55.0°
C3	C2	H22	C11	122.1°	120.0°
C2	C3	C4	H31	120.0°	120.0°
C2	C3	C4	H32	119.9°	120.0°
C2	C3	H31	H32	119.9°	119.9°
C2	C3	C4	C5	148.4°	66.5°
C2	C3	C4	CM4	88.0°	173.6°
C2	C3	C4	H4	30.1°	53.5°
C3	C2	C11	C21	76.4°	65.0°
C3	C2	C11	H12	163.6°	55.0°
C3	C2	C11	H13	40.0°	175.0°
C3	C2	C1	N	124.5°	83.4°
H22	C2	C3	C4	32.3°	53.7°
H22	C2	C3	H31	87.6°	66.3°
H22	C2	C3	H32	152.3°	173.7°
H22	C2	C11	C21	169.5°	55.0°
H22	C2	C11	H12	49.5°	175.0°
H22	C2	C11	H13	74.1°	65.0°
H22	C2	C1	N	8.6°	36.6°
C4	C3	H31	H32	120.0°	120.0°
C3	C4	C5	CM4	123.4°	120.0°
C3	C4	C5	H4	118.6°	120.0°
C3	C4	CM4	H4	118.5°	120.0°
C3	C4	C5	H51	20.0°	180.0°
C3	C4	C5	H52	100.0°	60.0°
C3	C4	C5	H53	140.0°	60.0°
C3	C4	CM4	HM41	95.5°	60.0°
C3	C4	CM4	HM42	144.4°	180.0°
C3	C4	CM4	HM43	24.5°	60.0°
C4	C3	C2	C11	142.9°	173.7°
H31	C3	C4	C5	91.6°	53.6°
H31	C3	C4	CM4	32.0°	66.4°
H31	C3	C4	H4	150.1°	173.5°
H31	C3	C2	C11	22.9°	53.6°
H32	C3	C4	C5	28.4°	173.6°
H32	C3	C4	CM4	152.0°	53.6°
H32	C3	C4	H4	89.9°	66.5°
H32	C3	C2	C11	97.1°	66.3°
C5	C4	CM4	H4	118.2°	120.0°
C4	C5	H51	H52	120.0°	120.0°
C4	C5	H51	H53	120.0°	120.0°
C4	C5	H52	H53	120.0°	120.0°
C5	C4	CM4	HM41	27.7°	180.0°
C5	C4	CM4	HM42	92.3°	60.0°
C5	C4	CM4	HM43	147.7°	60.0°
CM4	C4	C5	H51	103.3°	60.0°
CM4	C4	C5	H52	136.6°	180.0°
CM4	C4	C5	H53	16.6°	60.0°
C4	CM4	HM41	HM42	120.0°	120.0°
C4	CM4	HM41	HM43	120.0°	120.0°
C4	CM4	HM42	HM43	120.0°	120.0°
H4	C4	C5	H51	138.6°	60.0°
H4	C4	C5	H52	18.6°	59.9°
H4	C4	C5	H53	101.4°	180.0°
H4	C4	CM4	HM41	145.9°	60.0°
H4	C4	CM4	HM42	25.9°	60.0°
H4	C4	CM4	HM43	94.1°	180.0°
H51	C5	H52	H53	120.0°	120.1°
HM41	CM4	HM42	HM43	120.0°	120.0°
CA	N	H	C1	180.0°	180.0°
N	CA	C	CB	123.0°	120.0°
N	CA	C	HA	120.0°	120.1°
N	CA	CB	HA	119.8°	120.0°
N	CA	C	O	58.3°	19.8°
N	CA	CB	CG	135.2°	176.0°
N	CA	CB	HB2	15.2°	56.0°
N	CA	CB	HB3	105.5°	64.0°
N	CA	C	N1	120.6°	160.1°
H	N	CA	C	17.9°	28.4°
H	N	CA	CB	106.1°	91.6°
H	N	CA	HA	136.8°	148.5°
C	CA	CB	HA	118.7°	120.0°
CA	C	O	N1	178.8°	180.0°
C	CA	CB	CG	103.4°	64.0°
C	CA	CB	HB2	136.6°	176.0°
C	CA	CB	HB3	15.9°	56.1°
CA	C	N1	CA1	174.4°	175.9°
CA	C	N1	H1	5.6°	4.1°
C	CA	N	C1	162.1°	151.6°
CB	CA	C	O	64.7°	100.2°
CA	CB	CG	HB2	120.0°	120.0°
CA	CB	CG	HB3	119.3°	120.0°
CA	CB	HB2	HB3	119.4°	120.0°
CA	CB	CG	CD1	54.2°	65.5°
CA	CB	CG	CD2	69.3°	174.5°
CA	CB	CG	HG	172.5°	54.6°
CB	CA	N	C1	73.9°	88.4°
CB	CA	C	N1	116.4°	79.8°
HA	CA	C	O	178.2°	139.9°
HA	CA	CB	CG	15.3°	56.0°
HA	CA	CB	HB2	104.7°	64.0°
HA	CA	CB	HB3	134.7°	176.0°
HA	CA	N	C1	43.2°	31.6°
HA	CA	C	N1	0.6°	40.1°
O	C	N1	CA1	4.4°	4.1°
O	C	N1	H1	175.6°	175.9°
CG	CB	HB2	HB3	119.3°	120.0°
CB	CG	CD1	CD2	126.6°	120.0°
CB	CG	CD1	HG	114.5°	120.0°
CB	CG	CD2	HG	114.5°	120.0°
CB	CG	CD1	HD11	118.8°	176.1°
CB	CG	CD1	HD12	121.2°	56.1°
CB	CG	CD1	HD13	1.2°	63.9°
CB	CG	CD2	HD21	84.5°	60.0°
CB	CG	CD2	HD22	155.5°	180.0°
CB	CG	CD2	HD23	35.5°	60.0°
HB2	CB	CG	CD1	174.2°	54.6°
HB2	CB	CG	CD2	50.7°	65.4°
HB2	CB	CG	HG	67.5°	174.6°
HB3	CB	CG	CD1	65.1°	174.5°
HB3	CB	CG	CD2	171.3°	54.5°
HB3	CB	CG	HG	53.1°	65.4°
CD1	CG	CD2	HG	118.8°	120.0°
CG	CD1	HD11	HD12	120.0°	120.0°
CG	CD1	HD11	HD13	120.0°	120.0°
CG	CD1	HD12	HD13	120.0°	120.0°
CD1	CG	CD2	HD21	148.8°	180.0°
CD1	CG	CD2	HD22	28.9°	60.0°
CD1	CG	CD2	HD23	91.2°	60.0°
CD2	CG	CD1	HD11	7.9°	64.0°
CD2	CG	CD1	HD12	112.2°	176.0°
CD2	CG	CD1	HD13	127.8°	56.1°
CG	CD2	HD21	HD22	120.0°	119.9°
CG	CD2	HD21	HD23	120.0°	120.0°
CG	CD2	HD22	HD23	120.0°	119.9°
HG	CG	CD1	HD11	126.7°	56.0°
HG	CG	CD1	HD12	6.7°	63.9°
HG	CG	CD1	HD13	113.3°	176.1°
HG	CG	CD2	HD21	30.0°	59.9°
HG	CG	CD2	HD22	90.0°	60.1°
HG	CG	CD2	HD23	150.0°	NaN°
HD11	CD1	HD12	HD13	120.0°	120.0°
HD21	CD2	HD22	HD23	120.0°	120.1°
CA1	N1	H1	C	180.0°	180.0°
N1	CA1	C6	CB1	122.9°	120.1°
N1	CA1	C6	HA1	120.3°	119.9°
N1	CA1	CB1	HA1	120.1°	120.0°
N1	CA1	C6	O2	110.5°	0.0°
N1	CA1	CB1	CG1	157.8°	65.0°
N1	CA1	CB1	HB21	37.8°	55.0°
N1	CA1	CB1	HB31	85.0°	175.0°
N1	CA1	C6	N2	68.1°	179.9°
H1	N1	CA1	C6	98.6°	95.0°
H1	N1	CA1	CB1	25.4°	25.0°
H1	N1	CA1	HA1	142.3°	145.0°
C6	CA1	CB1	HA1	118.8°	120.0°
CA1	C6	O2	N2	178.6°	179.9°
C6	CA1	CB1	CG1	81.1°	175.0°
C6	CA1	CB1	HB21	158.9°	65.0°
C6	CA1	CB1	HB31	36.1°	55.0°
CA1	C6	N2	HN1	0.6°	0.1°
CA1	C6	N2	HN2	179.4°	180.0°
C6	CA1	N1	C	81.4°	85.0°
CB1	CA1	C6	O2	126.6°	120.1°
CA1	CB1	CG1	HB21	120.0°	120.0°
CA1	CB1	CG1	HB31	117.2°	120.0°
CA1	CB1	HB21	HB31	117.5°	120.0°
CA1	CB1	CG1	CD11	22.9°	90.0°
CA1	CB1	CG1	CD21	156.8°	90.3°
CB1	CA1	N1	C	154.6°	155.0°
CB1	CA1	C6	N2	54.7°	60.0°
HA1	CA1	C6	O2	9.8°	119.9°
HA1	CA1	CB1	CG1	37.7°	55.0°
HA1	CA1	CB1	HB21	82.3°	175.0°
HA1	CA1	CB1	HB31	154.9°	65.0°
HA1	CA1	N1	C	37.7°	35.0°
HA1	CA1	C6	N2	171.6°	60.0°
O2	C6	N2	HN1	179.2°	180.0°
O2	C6	N2	HN2	0.8°	0.1°
CG1	CB1	HB21	HB31	117.5°	120.0°
CB1	CG1	CD11	CD21	179.7°	179.8°
CB1	CG1	CD11	CE1	176.1°	180.0°
CB1	CG1	CD11	HD1	3.9°	0.0°
CB1	CG1	CD21	CE2	160.1°	180.0°
CB1	CG1	CD21	HD2	19.9°	0.0°
HB21	CB1	CG1	CD11	142.9°	30.0°
HB21	CB1	CG1	CD21	36.8°	149.7°
HB31	CB1	CG1	CD11	94.3°	150.0°
HB31	CB1	CG1	CD21	86.0°	29.8°
CG1	CD11	CE1	HD1	180.0°	179.9°
CD11	CG1	CD21	CE2	20.2°	0.3°
CD11	CG1	CD21	HD2	159.8°	179.7°
CG1	CD11	CE1	CZ	11.1°	0.0°
CG1	CD11	CE1	HE1	168.8°	180.0°
CD21	CG1	CD11	CE1	4.2°	0.3°
CD21	CG1	CD11	HD1	175.8°	179.8°
CG1	CD21	CE2	HD2	180.0°	180.0°
CG1	CD21	CE2	CZ	20.8°	0.0°
CG1	CD21	CE2	HE2	159.2°	179.9°
CD11	CE1	CZ	HE1	180.0°	180.0°
CD11	CE1	CZ	CE2	10.7°	0.2°
CD11	CE1	CZ	HZ	169.3°	180.0°
HD1	CD11	CE1	CZ	168.8°	180.0°
HD1	CD11	CE1	HE1	11.2°	0.0°
CD21	CE2	CZ	CE1	5.1°	0.2°
CD21	CE2	CZ	HE2	180.0°	179.9°
CD21	CE2	CZ	HZ	174.9°	180.0°
HD2	CD21	CE2	CZ	159.2°	180.0°
HD2	CD21	CE2	HE2	20.8°	0.1°
CE1	CZ	CE2	HZ	180.0°	179.8°
CE1	CZ	CE2	HE2	174.9°	179.7°
HE1	CE1	CZ	CE2	169.3°	179.8°
HE1	CE1	CZ	HZ	10.7°	0.0°
HE2	CE2	CZ	HZ	5.1°	0.1°
HN1	N2	HN2	C6	180.0°	179.9°
C21	C11	H12	H13	116.9°	120.0°
C21	C11	H12	C2	126.3°	120.0°
C21	C11	H13	C2	124.3°	120.0°
C11	C21	O21	N3	177.3°	180.0°
C11	C21	N3	O3	176.6°	180.0°
C11	C21	N3	HN	3.5°	0.1°
H12	C11	H13	C2	117.9°	120.0°
H12	C11	C21	O21	122.7°	120.0°
H12	C11	C21	N3	54.7°	60.0°
H13	C11	C21	O21	0.8°	120.0°
H13	C11	C21	N3	178.3°	60.0°
O21	C21	N3	O3	0.8°	0.1°
O21	C21	N3	HN	179.2°	180.0°
O21	C21	C11	C2	117.3°	0.0°
C21	N3	O3	HN	180.0°	179.9°
C21	N3	O3	HO	110.1°	180.0°
N3	C21	C11	C2	65.3°	180.0°
HN	N3	O3	HO	69.9°	0.1°
N	C1	C2	C11	102.7°	156.5°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	2HM LEU PHE NH2