PRD_000426

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C	doub	1.22Å	1.23Å
C	O2	sing	1.35Å	1.35Å
O2	CT	sing	1.45Å	1.44Å
CT	C1	sing	1.53Å	1.54Å
CT	C2	sing	1.53Å	1.54Å
CT	C3	sing	1.53Å	1.54Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C2	H23	sing	1.09Å	1.10Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C3	H33	sing	1.09Å	1.10Å
N	CA	sing	1.46Å	1.45Å
N	H	sing	0.97Å	1.00Å
CA	C4	sing	1.51Å	1.56Å
CA	CB	sing	1.53Å	1.55Å
CA	HA	sing	1.09Å	1.10Å
C4	O	doub	1.21Å	1.24Å
CB	CG	sing	1.53Å	1.57Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD	sing	1.51Å	1.56Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	OE1	doub	1.21Å	1.23Å
CD	OE2	sing	1.34Å	1.24Å
OE2	HE2	sing	0.97Å	0.95Å
N1	CA1	sing	1.46Å	1.48Å
N1	H1	sing	0.97Å	1.00Å
CA1	C5	sing	1.51Å	1.53Å
CA1	CB1	sing	1.53Å	1.53Å
CA1	HA1	sing	1.09Å	1.10Å
C5	O3	doub	1.21Å	1.24Å
CB1	CG1	sing	1.53Å	1.53Å
CB1	HB21	sing	1.09Å	1.10Å
CB1	HB31	sing	1.09Å	1.10Å
CG1	CD1	sing	1.53Å	1.53Å
CG1	CD2	sing	1.53Å	1.52Å
CG1	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
N2	CA2	sing	1.46Å	1.42Å
N2	H14	sing	0.97Å	1.00Å
CA2	C6	sing	1.51Å	1.59Å
CA2	CB2	sing	1.53Å	1.52Å
CA2	HA2	sing	1.09Å	1.10Å
C6	O4	doub	1.21Å	1.45Å
C6	CD3	sing	1.49Å	1.60Å
CB2	CG2	sing	1.53Å	1.56Å
CB2	HB22	sing	1.09Å	1.10Å
CB2	HB1	sing	1.09Å	1.10Å
CG2	F1	sing	1.40Å	1.35Å
CG2	F2	sing	1.40Å	1.35Å
CG2	HG1	sing	1.09Å	1.10Å
CD3	OE11	sing	1.35Å	1.23Å
CD3	OE21	doub	1.21Å	1.22Å
OE11	HE1	sing	0.97Å	0.95Å
C	N	sing	1.35Å	1.37Å
C4	N1	sing	1.35Å	1.39Å
C5	N2	sing	1.35Å	1.37Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C	O2	128.6°	120.0°
O1	C	N	121.6°	120.0°
C	O2	CT	118.8°	117.0°
O2	C	N	109.8°	120.0°
O2	CT	C1	107.6°	109.4°
O2	CT	C2	109.3°	109.4°
O2	CT	C3	111.8°	109.5°
C1	CT	C2	108.0°	109.5°
C1	CT	C3	108.9°	109.5°
CT	C1	H11	109.5°	109.5°
CT	C1	H12	109.5°	109.5°
CT	C1	H13	109.5°	109.5°
C2	CT	C3	111.1°	109.5°
CT	C2	H21	109.5°	109.4°
CT	C2	H22	109.4°	109.4°
CT	C2	H23	109.4°	109.5°
CT	C3	H31	109.5°	109.5°
CT	C3	H32	109.4°	109.4°
CT	C3	H33	109.5°	109.4°
H11	C1	H12	109.5°	109.4°
H11	C1	H13	109.4°	109.5°
H12	C1	H13	109.5°	109.4°
H21	C2	H22	109.5°	109.5°
H21	C2	H23	109.5°	109.5°
H22	C2	H23	109.5°	109.5°
H31	C3	H32	109.5°	109.5°
H31	C3	H33	109.4°	109.5°
H32	C3	H33	109.5°	109.5°
CA	N	H	121.3°	120.0°
N	CA	C4	106.0°	109.5°
N	CA	CB	121.4°	109.5°
N	CA	HA	104.1°	109.5°
CA	N	C	117.4°	120.0°
H	N	C	121.3°	120.0°
C4	CA	CB	110.9°	109.5°
C4	CA	HA	116.2°	109.5°
CA	C4	O	121.2°	120.0°
CA	C4	N1	112.9°	120.0°
CB	CA	HA	98.5°	109.5°
CA	CB	CG	105.5°	109.5°
CA	CB	HB2	110.8°	109.5°
CA	CB	HB3	111.7°	109.5°
O	C4	N1	122.1°	120.0°
CG	CB	HB2	110.8°	109.5°
CG	CB	HB3	111.7°	109.5°
CB	CG	CD	109.0°	109.5°
CB	CG	HG2	109.6°	109.5°
CB	CG	HG3	109.7°	109.5°
HB2	CB	HB3	106.4°	109.5°
CD	CG	HG2	109.6°	109.5°
CD	CG	HG3	109.7°	109.4°
CG	CD	OE1	114.1°	120.0°
CG	CD	OE2	115.9°	120.0°
HG2	CG	HG3	109.1°	109.5°
OE1	CD	OE2	117.5°	120.0°
CD	OE2	HE2	109.5°	117.1°
CA1	N1	H1	120.5°	120.0°
N1	CA1	C5	102.8°	109.5°
N1	CA1	CB1	110.5°	109.5°
N1	CA1	HA1	113.5°	109.5°
CA1	N1	C4	119.1°	120.0°
H1	N1	C4	120.5°	120.0°
C5	CA1	CB1	110.7°	109.4°
C5	CA1	HA1	113.4°	109.5°
CA1	C5	O3	120.6°	120.0°
CA1	C5	N2	116.2°	120.0°
CB1	CA1	HA1	106.1°	109.4°
CA1	CB1	CG1	113.7°	109.5°
CA1	CB1	HB21	108.1°	109.4°
CA1	CB1	HB31	107.1°	109.5°
O3	C5	N2	122.0°	120.0°
CG1	CB1	HB21	108.1°	109.5°
CG1	CB1	HB31	107.1°	109.5°
CB1	CG1	CD1	116.2°	109.5°
CB1	CG1	CD2	111.7°	109.5°
CB1	CG1	HG	103.6°	109.5°
HB21	CB1	HB31	112.9°	109.5°
CD1	CG1	CD2	111.6°	109.5°
CD1	CG1	HG	103.7°	109.5°
CG1	CD1	HD11	109.5°	109.5°
CG1	CD1	HD12	109.5°	109.5°
CG1	CD1	HD13	109.5°	109.4°
CD2	CG1	HG	109.1°	109.4°
CG1	CD2	HD21	109.5°	109.5°
CG1	CD2	HD22	109.5°	109.5°
CG1	CD2	HD23	109.5°	109.5°
HD11	CD1	HD12	109.5°	109.5°
HD11	CD1	HD13	109.4°	109.4°
HD12	CD1	HD13	109.5°	109.5°
HD21	CD2	HD22	109.5°	109.4°
HD21	CD2	HD23	109.4°	109.4°
HD22	CD2	HD23	109.5°	109.5°
CA2	N2	H14	120.3°	120.1°
N2	CA2	C6	116.6°	109.5°
N2	CA2	CB2	131.3°	109.5°
N2	CA2	HA2	78.4°	109.5°
CA2	N2	C5	119.4°	120.0°
H14	N2	C5	120.3°	120.0°
C6	CA2	CB2	104.6°	109.5°
C6	CA2	HA2	124.5°	109.4°
CA2	C6	O4	104.7°	120.0°
CA2	C6	CD3	102.6°	120.0°
CB2	CA2	HA2	99.6°	109.4°
CA2	CB2	CG2	119.0°	109.5°
CA2	CB2	HB22	106.4°	109.5°
CA2	CB2	HB1	104.2°	109.5°
O4	C6	CD3	106.3°	120.0°
C6	CD3	OE11	120.1°	120.0°
C6	CD3	OE21	117.3°	120.0°
CG2	CB2	HB22	106.4°	109.4°
CG2	CB2	HB1	104.2°	109.4°
CB2	CG2	F1	108.4°	109.5°
CB2	CG2	F2	112.1°	109.4°
CB2	CG2	HG1	107.8°	109.4°
HB22	CB2	HB1	117.3°	109.5°
F1	CG2	F2	107.3°	109.5°
F1	CG2	HG1	112.5°	109.5°
F2	CG2	HG1	108.8°	109.5°
OE11	CD3	OE21	122.4°	120.0°
CD3	OE11	HE1	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C	O2	N	179.5°	179.8°
O1	C	O2	CT	13.2°	0.0°
O1	C	N	CA	1.8°	0.0°
O1	C	N	H	178.2°	180.0°
C	O2	CT	C1	179.3°	60.0°
C	O2	CT	C2	63.7°	180.0°
C	O2	CT	C3	59.8°	60.0°
O2	C	N	CA	177.7°	179.7°
O2	C	N	H	2.3°	0.3°
O2	CT	C1	C2	117.9°	119.9°
O2	CT	C1	C3	121.3°	120.0°
O2	CT	C2	C3	123.9°	120.1°
O2	CT	C1	H11	124.9°	60.0°
O2	CT	C1	H12	4.9°	180.0°
O2	CT	C1	H13	115.1°	60.0°
O2	CT	C2	H21	39.9°	60.1°
O2	CT	C2	H22	80.0°	180.0°
O2	CT	C2	H23	159.9°	60.0°
O2	CT	C3	H31	20.5°	60.0°
O2	CT	C3	H32	99.5°	180.0°
O2	CT	C3	H33	140.5°	60.0°
CT	O2	C	N	166.3°	179.8°
C1	CT	C2	C3	119.4°	120.0°
CT	C1	H11	H12	120.0°	120.0°
CT	C1	H11	H13	120.0°	120.0°
CT	C1	H12	H13	120.0°	120.0°
C1	CT	C2	H21	76.8°	180.0°
C1	CT	C2	H22	163.2°	60.0°
C1	CT	C2	H23	43.2°	59.9°
C1	CT	C3	H31	139.2°	60.0°
C1	CT	C3	H32	19.2°	60.0°
C1	CT	C3	H33	100.8°	180.0°
C2	CT	C1	H11	117.2°	60.0°
C2	CT	C1	H12	122.8°	60.0°
C2	CT	C1	H13	2.8°	180.0°
CT	C2	H21	H22	120.0°	119.9°
CT	C2	H21	H23	120.0°	120.0°
CT	C2	H22	H23	120.0°	120.0°
C2	CT	C3	H31	101.9°	180.0°
C2	CT	C3	H32	138.1°	60.0°
C2	CT	C3	H33	18.1°	60.0°
C3	CT	C1	H11	3.6°	180.0°
C3	CT	C1	H12	116.4°	60.0°
C3	CT	C1	H13	123.6°	60.0°
C3	CT	C2	H21	163.8°	60.0°
C3	CT	C2	H22	43.8°	60.0°
C3	CT	C2	H23	76.2°	179.9°
CT	C3	H31	H32	120.0°	120.0°
CT	C3	H31	H33	120.0°	120.0°
CT	C3	H32	H33	120.0°	119.9°
H11	C1	H12	H13	119.9°	119.9°
H21	C2	H22	H23	120.0°	120.1°
H31	C3	H32	H33	120.0°	120.0°
CA	N	H	C	180.0°	180.0°
N	CA	C4	CB	133.6°	120.0°
N	CA	C4	HA	115.1°	120.0°
N	CA	CB	HA	112.3°	120.0°
N	CA	C4	O	76.7°	0.1°
N	CA	CB	CG	179.8°	65.0°
N	CA	CB	HB2	59.8°	55.0°
N	CA	CB	HB3	58.6°	175.0°
N	CA	C4	N1	124.7°	180.0°
H	N	CA	C4	84.3°	25.0°
H	N	CA	CB	43.3°	95.0°
H	N	CA	HA	152.6°	145.0°
C4	CA	CB	HA	122.3°	120.0°
CA	C4	O	N1	156.6°	180.0°
C4	CA	CB	CG	54.8°	175.0°
C4	CA	CB	HB2	174.8°	65.0°
C4	CA	CB	HB3	66.7°	55.0°
CA	C4	N1	CA1	174.2°	174.9°
CA	C4	N1	H1	5.8°	5.0°
C4	CA	N	C	95.7°	155.0°
CB	CA	C4	O	56.9°	120.0°
CA	CB	CG	HB2	120.0°	120.0°
CA	CB	CG	HB3	121.5°	120.0°
CA	CB	HB2	HB3	121.6°	120.0°
CA	CB	CG	CD	149.0°	180.0°
CA	CB	CG	HG2	91.0°	60.0°
CA	CB	CG	HG3	28.8°	60.0°
CB	CA	N	C	136.8°	85.0°
CB	CA	C4	N1	101.7°	60.0°
HA	CA	C4	O	168.2°	120.0°
HA	CA	CB	CG	67.5°	55.0°
HA	CA	CB	HB2	52.5°	175.0°
HA	CA	CB	HB3	171.0°	65.0°
HA	CA	N	C	27.4°	35.0°
HA	CA	C4	N1	9.6°	60.0°
O	C4	N1	CA1	27.4°	5.0°
O	C4	N1	H1	152.6°	175.0°
CG	CB	HB2	HB3	121.6°	120.0°
CB	CG	CD	HG2	120.0°	120.1°
CB	CG	CD	HG3	120.2°	120.0°
CB	CG	HG2	HG3	120.2°	120.0°
CB	CG	CD	OE1	169.6°	0.0°
CB	CG	CD	OE2	49.1°	180.0°
HB2	CB	CG	CD	29.0°	59.9°
HB2	CB	CG	HG2	149.0°	180.0°
HB2	CB	CG	HG3	91.2°	60.0°
HB3	CB	CG	CD	89.5°	60.1°
HB3	CB	CG	HG2	30.5°	60.0°
HB3	CB	CG	HG3	150.3°	180.0°
CD	CG	HG2	HG3	120.2°	120.0°
CG	CD	OE1	OE2	140.6°	180.0°
CG	CD	OE2	HE2	139.9°	180.0°
HG2	CG	CD	OE1	70.4°	120.0°
HG2	CG	CD	OE2	70.9°	59.9°
HG3	CG	CD	OE1	49.4°	120.0°
HG3	CG	CD	OE2	169.3°	60.0°
OE1	CD	OE2	HE2	0.0°	0.0°
CA1	N1	H1	C4	180.0°	179.9°
N1	CA1	C5	CB1	118.0°	120.0°
N1	CA1	C5	HA1	123.0°	120.1°
N1	CA1	CB1	HA1	123.4°	120.1°
N1	CA1	C5	O3	41.3°	13.2°
N1	CA1	CB1	CG1	72.0°	174.0°
N1	CA1	CB1	HB21	48.0°	54.0°
N1	CA1	CB1	HB31	169.9°	66.0°
N1	CA1	C5	N2	126.2°	166.8°
H1	N1	CA1	C5	109.6°	28.4°
H1	N1	CA1	CB1	8.5°	91.5°
H1	N1	CA1	HA1	127.5°	148.5°
C5	CA1	CB1	HA1	123.4°	120.0°
CA1	C5	O3	N2	166.8°	180.0°
C5	CA1	CB1	CG1	174.8°	66.0°
C5	CA1	CB1	HB21	65.2°	173.9°
C5	CA1	CB1	HB31	56.7°	54.0°
CA1	C5	N2	CA2	169.4°	174.7°
CA1	C5	N2	H14	10.6°	5.2°
C5	CA1	N1	C4	70.3°	151.5°
CB1	CA1	C5	O3	76.6°	106.8°
CA1	CB1	CG1	HB21	120.0°	120.0°
CA1	CB1	CG1	HB31	118.1°	120.0°
CA1	CB1	HB21	HB31	118.2°	119.9°
CA1	CB1	CG1	CD1	171.8°	66.2°
CA1	CB1	CG1	CD2	42.1°	173.7°
CA1	CB1	CG1	HG	75.1°	53.8°
CB1	CA1	N1	C4	171.5°	88.5°
CB1	CA1	C5	N2	115.8°	73.2°
HA1	CA1	C5	O3	164.3°	133.3°
HA1	CA1	CB1	CG1	51.4°	53.9°
HA1	CA1	CB1	HB21	171.4°	66.1°
HA1	CA1	CB1	HB31	66.7°	174.0°
HA1	CA1	N1	C4	52.5°	31.5°
HA1	CA1	C5	N2	3.2°	46.7°
O3	C5	N2	CA2	23.3°	5.2°
O3	C5	N2	H14	156.8°	174.8°
CG1	CB1	HB21	HB31	118.3°	120.1°
CB1	CG1	CD1	CD2	129.7°	120.0°
CB1	CG1	CD1	HG	113.0°	120.0°
CB1	CG1	CD2	HG	113.9°	120.0°
CB1	CG1	CD1	HD11	82.8°	175.9°
CB1	CG1	CD1	HD12	37.2°	55.8°
CB1	CG1	CD1	HD13	157.2°	64.2°
CB1	CG1	CD2	HD21	133.3°	60.0°
CB1	CG1	CD2	HD22	13.2°	180.0°
CB1	CG1	CD2	HD23	106.7°	60.0°
HB21	CB1	CG1	CD1	68.2°	53.7°
HB21	CB1	CG1	CD2	162.1°	66.3°
HB21	CB1	CG1	HG	44.9°	173.7°
HB31	CB1	CG1	CD1	53.7°	173.8°
HB31	CB1	CG1	CD2	76.0°	53.7°
HB31	CB1	CG1	HG	166.8°	66.2°
CD1	CG1	CD2	HG	114.0°	120.0°
CG1	CD1	HD11	HD12	120.0°	120.1°
CG1	CD1	HD11	HD13	120.0°	119.9°
CG1	CD1	HD12	HD13	120.0°	119.9°
CD1	CG1	CD2	HD21	1.2°	180.0°
CD1	CG1	CD2	HD22	118.8°	60.0°
CD1	CG1	CD2	HD23	121.2°	60.1°
CD2	CG1	CD1	HD11	147.4°	64.1°
CD2	CG1	CD1	HD12	92.6°	175.8°
CD2	CG1	CD1	HD13	27.5°	55.9°
CG1	CD2	HD21	HD22	120.0°	120.0°
CG1	CD2	HD21	HD23	120.0°	120.0°
CG1	CD2	HD22	HD23	120.0°	120.0°
HG	CG1	CD1	HD11	30.1°	55.9°
HG	CG1	CD1	HD12	150.1°	64.2°
HG	CG1	CD1	HD13	89.8°	175.8°
HG	CG1	CD2	HD21	112.8°	60.0°
HG	CG1	CD2	HD22	127.2°	60.0°
HG	CG1	CD2	HD23	7.2°	180.0°
HD11	CD1	HD12	HD13	120.0°	120.0°
HD21	CD2	HD22	HD23	120.0°	119.9°
CA2	N2	H14	C5	180.0°	180.0°
N2	CA2	C6	CB2	153.1°	120.1°
N2	CA2	C6	HA2	94.1°	120.0°
N2	CA2	CB2	HA2	83.0°	120.0°
N2	CA2	C6	O4	53.9°	15.0°
N2	CA2	C6	CD3	164.8°	165.0°
N2	CA2	CB2	CG2	22.5°	65.0°
N2	CA2	CB2	HB22	97.5°	55.0°
N2	CA2	CB2	HB1	137.9°	175.0°
H14	N2	CA2	C6	66.3°	25.0°
H14	N2	CA2	CB2	78.1°	95.0°
H14	N2	CA2	HA2	170.8°	145.0°
C6	CA2	CB2	HA2	129.6°	119.9°
CA2	C6	O4	CD3	108.1°	180.0°
C6	CA2	CB2	CG2	169.9°	175.0°
C6	CA2	CB2	HB22	49.9°	65.1°
C6	CA2	CB2	HB1	74.7°	55.0°
CA2	C6	CD3	OE11	46.7°	180.0°
CA2	C6	CD3	OE21	137.9°	0.0°
C6	CA2	N2	C5	113.7°	155.0°
CB2	CA2	C6	O4	153.0°	105.0°
CB2	CA2	C6	CD3	42.1°	75.0°
CA2	CB2	CG2	HB22	120.0°	120.0°
CA2	CB2	CG2	HB1	115.4°	120.1°
CA2	CB2	HB22	HB1	116.1°	120.1°
CA2	CB2	CG2	F1	38.7°	174.9°
CA2	CB2	CG2	F2	79.6°	65.1°
CA2	CB2	CG2	HG1	160.7°	54.9°
CB2	CA2	N2	C5	101.9°	85.0°
HA2	CA2	C6	O4	40.2°	135.0°
HA2	CA2	C6	CD3	70.7°	45.0°
HA2	CA2	CB2	CG2	60.5°	55.1°
HA2	CA2	CB2	HB22	179.5°	175.0°
HA2	CA2	CB2	HB1	54.9°	64.9°
HA2	CA2	N2	C5	9.2°	35.0°
O4	C6	CD3	OE11	63.0°	0.0°
O4	C6	CD3	OE21	112.4°	180.0°
C6	CD3	OE11	OE21	175.1°	179.9°
C6	CD3	OE11	HE1	175.1°	180.0°
CG2	CB2	HB22	HB1	116.1°	119.9°
CB2	CG2	F1	F2	121.3°	120.0°
CB2	CG2	F1	HG1	119.1°	120.0°
CB2	CG2	F2	HG1	119.1°	120.0°
HB22	CB2	CG2	F1	81.3°	55.0°
HB22	CB2	CG2	F2	160.4°	175.0°
HB22	CB2	CG2	HG1	40.7°	65.0°
HB1	CB2	CG2	F1	154.1°	65.0°
HB1	CB2	CG2	F2	35.8°	55.0°
HB1	CB2	CG2	HG1	83.9°	175.0°
F1	CG2	F2	HG1	122.0°	120.0°
OE21	CD3	OE11	HE1	0.0°	0.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	BOC GLU LEU FKI