PRD_000312

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	sing	1.43Å	1.49Å
O1	C6	sing	1.43Å	1.45Å
C2	C3	sing	1.53Å	1.49Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	N4	sing	1.47Å	1.47Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
N4	C5	sing	1.47Å	1.42Å
N4	C	sing	1.35Å	1.37Å
C5	C6	sing	1.53Å	1.50Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C	O	doub	1.22Å	1.27Å
C	N	sing	1.35Å	1.45Å
N	CA	sing	1.47Å	1.44Å
N	H	sing	0.97Å	1.00Å
CA	C1	sing	1.51Å	1.53Å
CA	CB	sing	1.53Å	1.54Å
CA	HA	sing	1.09Å	1.10Å
C1	O2	doub	1.21Å	1.23Å
C1	N1	sing	1.35Å	1.35Å
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	1.51Å
CG	CD2	sing	1.53Å	1.51Å
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	1.46Å	1.46Å
N1	H1	sing	0.97Å	1.00Å
CA1	C4	sing	1.51Å	1.53Å
CA1	CB1	sing	1.53Å	1.52Å
CA1	HA1	sing	1.09Å	1.10Å
C4	O3	doub	1.21Å	1.22Å
C4	CM	sing	1.51Å	1.52Å
CB1	CG1	sing	1.53Å	17.89Å
CB1	HB1	sing	1.09Å	1.10Å
CB1	HB21	sing	1.09Å	1.10Å
CG1	CD	sing	1.51Å	0.00Å
CG1	HG1	sing	1.09Å	0.00Å
CG1	HG2	sing	1.09Å	0.00Å
CD	CE1	doub	1.38Å	0.00Å	Aromatic
CD	CE2	sing	1.38Å	0.00Å	Aromatic
CE1	CZ1	sing	1.38Å	0.00Å	Aromatic
CE1	HE1	sing	1.08Å	0.00Å
CE2	CZ2	doub	1.38Å	0.00Å	Aromatic
CE2	HE2	sing	1.08Å	0.00Å
CZ1	CH	doub	1.38Å	0.00Å	Aromatic
CZ1	HZ1	sing	1.08Å	0.00Å
CZ2	CH	sing	1.38Å	0.00Å	Aromatic
CZ2	HZ2	sing	1.08Å	0.00Å
CH	HH1	sing	1.08Å	0.00Å
CM	F1	sing	1.40Å	1.49Å
CM	HM1	sing	1.09Å	1.10Å
CM	HM2	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	O1	C6	111.5°	114.2°
O1	C2	C3	107.3°	109.2°
O1	C2	H21	110.2°	109.5°
O1	C2	H22	110.2°	109.5°
O1	C6	C5	107.6°	109.2°
O1	C6	H61	110.1°	109.5°
O1	C6	H62	110.1°	109.5°
C3	C2	H21	110.2°	109.5°
C3	C2	H22	110.2°	109.5°
C2	C3	N4	110.7°	108.4°
C2	C3	H31	109.1°	109.7°
C2	C3	H32	109.0°	109.7°
H21	C2	H22	108.7°	109.6°
N4	C3	H31	109.0°	109.7°
N4	C3	H32	109.1°	109.7°
C3	N4	C5	121.2°	118.1°
C3	N4	C	123.0°	121.0°
H31	C3	H32	109.9°	109.7°
C5	N4	C	115.8°	121.0°
N4	C5	C6	115.5°	108.4°
N4	C5	H51	107.5°	109.7°
N4	C5	H52	107.5°	109.7°
N4	C	O	120.1°	120.0°
N4	C	N	119.2°	120.0°
C6	C5	H51	107.5°	109.7°
C6	C5	H52	107.5°	109.7°
C5	C6	H61	110.1°	109.5°
C5	C6	H62	110.1°	109.5°
H51	C5	H52	111.3°	109.7°
H61	C6	H62	108.8°	109.5°
O	C	N	120.8°	120.0°
C	N	CA	120.5°	120.0°
C	N	H	119.7°	120.0°
CA	N	H	119.7°	120.0°
N	CA	C1	107.6°	109.5°
N	CA	CB	108.4°	109.5°
N	CA	HA	112.1°	109.5°
C1	CA	CB	111.8°	109.4°
C1	CA	HA	108.8°	109.5°
CA	C1	O2	120.4°	120.0°
CA	C1	N1	117.1°	120.0°
CB	CA	HA	108.1°	109.5°
CA	CB	CG	122.2°	109.5°
CA	CB	HB2	105.4°	109.4°
CA	CB	HB3	105.4°	109.5°
O2	C1	N1	122.4°	120.0°
C1	N1	CA1	120.8°	120.0°
C1	N1	H1	119.6°	120.0°
CG	CB	HB2	105.4°	109.5°
CG	CB	HB3	105.4°	109.5°
CB	CG	CD1	113.6°	109.5°
CB	CG	CD2	107.0°	109.5°
CB	CG	HG	109.2°	109.4°
HB2	CB	HB3	113.2°	109.5°
CD1	CG	CD2	111.6°	109.5°
CD1	CG	HG	104.3°	109.5°
CG	CD1	HD11	109.5°	109.5°
CG	CD1	HD12	109.5°	109.5°
CG	CD1	HD13	109.5°	109.5°
CD2	CG	HG	111.3°	109.5°
CG	CD2	HD21	109.5°	109.5°
CG	CD2	HD22	109.5°	109.5°
CG	CD2	HD23	109.4°	109.5°
HD11	CD1	HD12	109.5°	109.4°
HD11	CD1	HD13	109.4°	109.4°
HD12	CD1	HD13	109.5°	109.5°
HD21	CD2	HD22	109.4°	109.4°
HD21	CD2	HD23	109.5°	109.5°
HD22	CD2	HD23	109.5°	109.5°
CA1	N1	H1	119.6°	120.0°
N1	CA1	C4	108.8°	109.5°
N1	CA1	CB1	110.2°	109.5°
N1	CA1	HA1	109.6°	109.5°
C4	CA1	CB1	109.8°	109.5°
C4	CA1	HA1	110.0°	109.4°
CA1	C4	O3	118.4°	120.0°
CA1	C4	CM	128.0°	120.0°
CB1	CA1	HA1	108.5°	109.5°
CA1	CB1	CG1	22.4°	109.5°
CA1	CB1	HB1	158.4°	109.4°
CA1	CB1	HB21	158.4°	109.5°
O3	C4	CM	112.9°	120.0°
C4	CM	F1	109.5°	109.4°
C4	CM	HM1	109.4°	109.5°
C4	CM	HM2	109.5°	109.5°
CG1	CB1	HB1	158.4°	109.5°
CG1	CB1	HB21	158.4°	109.5°
CB1	CG1	CD	90.0°	109.5°
CB1	CG1	HG1	90.0°	109.5°
CB1	CG1	HG2	90.0°	109.5°
HB1	CB1	HB21	37.2°	109.5°
CD	CG1	HG1	90.0°	109.5°
CD	CG1	HG2	90.0°	109.5°
CG1	CD	CE1	90.0°	120.0°
CG1	CD	CE2	90.0°	120.0°
HG1	CG1	HG2	90.0°	109.4°
CE1	CD	CE2	90.0°	120.0°
CD	CE1	CZ1	90.0°	120.0°
CD	CE1	HE1	90.0°	120.0°
CD	CE2	CZ2	90.0°	119.9°
CD	CE2	HE2	90.0°	120.0°
CZ1	CE1	HE1	90.0°	119.9°
CE1	CZ1	CH	90.0°	120.0°
CE1	CZ1	HZ1	90.0°	120.0°
CZ2	CE2	HE2	90.0°	120.0°
CE2	CZ2	CH	90.0°	120.0°
CE2	CZ2	HZ2	90.0°	120.0°
CH	CZ1	HZ1	90.0°	120.0°
CZ1	CH	CZ2	90.0°	120.0°
CZ1	CH	HH1	90.0°	120.0°
CH	CZ2	HZ2	90.0°	120.0°
CZ2	CH	HH1	90.0°	120.0°
F1	CM	HM1	109.5°	109.5°
F1	CM	HM2	109.5°	109.5°
HM1	CM	HM2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	H21	120.0°	119.9°
O1	C2	C3	H22	120.0°	119.9°
O1	C2	H21	H22	120.9°	120.1°
O1	C2	C3	N4	51.3°	52.3°
O1	C2	C3	H31	68.7°	172.0°
O1	C2	C3	H32	171.3°	67.4°
C2	O1	C6	C5	62.6°	62.6°
C2	O1	C6	H61	57.4°	177.5°
C2	O1	C6	H62	177.4°	57.3°
C6	O1	C2	C3	69.0°	62.6°
C6	O1	C2	H21	171.0°	57.3°
C6	O1	C2	H22	51.0°	177.5°
O1	C6	C5	N4	42.5°	52.3°
O1	C6	C5	H61	120.0°	120.0°
O1	C6	C5	H62	120.0°	119.9°
O1	C6	C5	H51	77.5°	172.0°
O1	C6	C5	H52	162.5°	67.4°
O1	C6	H61	H62	120.8°	120.1°
C3	C2	H21	H22	120.9°	120.1°
C2	C3	N4	H31	120.0°	119.7°
C2	C3	N4	H32	120.0°	119.8°
C2	C3	H31	H32	119.5°	120.6°
C2	C3	N4	C5	36.6°	50.6°
C2	C3	N4	C	141.3°	129.5°
H21	C2	C3	N4	171.3°	67.6°
H21	C2	C3	H31	51.3°	52.1°
H21	C2	C3	H32	68.7°	172.7°
H22	C2	C3	N4	68.7°	172.2°
H22	C2	C3	H31	171.3°	68.1°
H22	C2	C3	H32	51.3°	52.5°
N4	C3	H31	H32	119.5°	120.5°
C3	N4	C5	C	178.0°	180.0°
C3	N4	C5	C6	32.0°	50.5°
C3	N4	C5	H51	88.0°	170.3°
C3	N4	C5	H52	152.1°	69.2°
C3	N4	C	O	179.4°	5.3°
C3	N4	C	N	0.4°	174.8°
H31	C3	N4	C5	83.5°	170.3°
H31	C3	N4	C	98.7°	9.8°
H32	C3	N4	C5	156.5°	69.2°
H32	C3	N4	C	21.3°	110.8°
N4	C5	C6	H51	120.0°	119.7°
N4	C5	C6	H52	120.0°	119.7°
N4	C5	H51	H52	117.5°	120.6°
N4	C5	C6	H61	77.5°	172.2°
N4	C5	C6	H62	162.5°	67.6°
C5	N4	C	O	2.7°	174.8°
C5	N4	C	N	177.5°	5.2°
C	N4	C5	C6	145.9°	129.5°
C	N4	C5	H51	94.1°	9.8°
C	N4	C5	H52	25.9°	110.8°
N4	C	O	N	179.7°	180.0°
N4	C	N	CA	179.4°	175.1°
N4	C	N	H	0.6°	4.9°
C6	C5	H51	H52	117.5°	120.5°
C5	C6	H61	H62	120.8°	120.1°
H51	C5	C6	H61	162.5°	68.0°
H51	C5	C6	H62	42.5°	52.1°
H52	C5	C6	H61	42.5°	52.5°
H52	C5	C6	H62	77.5°	172.7°
O	C	N	CA	0.9°	5.0°
O	C	N	H	179.1°	175.0°
C	N	CA	H	180.0°	180.0°
C	N	CA	C1	67.7°	151.4°
C	N	CA	CB	171.3°	88.6°
C	N	CA	HA	52.0°	31.4°
N	CA	C1	CB	118.9°	120.0°
N	CA	C1	HA	121.8°	120.0°
N	CA	CB	HA	121.8°	120.0°
N	CA	C1	O2	57.9°	19.0°
N	CA	C1	N1	120.1°	161.0°
N	CA	CB	CG	85.7°	174.7°
N	CA	CB	HB2	34.3°	54.7°
N	CA	CB	HB3	154.3°	65.3°
H	N	CA	C1	112.3°	28.7°
H	N	CA	CB	8.7°	91.3°
H	N	CA	HA	128.0°	148.7°
C1	CA	CB	HA	119.7°	120.0°
CA	C1	O2	N1	177.9°	179.9°
C1	CA	CB	CG	155.8°	65.3°
C1	CA	CB	HB2	84.2°	174.7°
C1	CA	CB	HB3	35.8°	54.7°
CA	C1	N1	CA1	178.5°	175.2°
CA	C1	N1	H1	1.5°	4.9°
CB	CA	C1	O2	61.0°	101.0°
CB	CA	C1	N1	121.0°	79.0°
CA	CB	CG	HB2	120.0°	120.0°
CA	CB	CG	HB3	120.0°	120.1°
CA	CB	HB2	HB3	114.7°	120.0°
CA	CB	CG	CD1	22.5°	66.7°
CA	CB	CG	CD2	146.0°	173.3°
CA	CB	CG	HG	93.4°	53.3°
HA	CA	C1	O2	179.6°	139.0°
HA	CA	C1	N1	1.7°	41.0°
HA	CA	CB	CG	36.1°	54.7°
HA	CA	CB	HB2	156.1°	65.3°
HA	CA	CB	HB3	83.9°	174.7°
O2	C1	N1	CA1	0.6°	4.8°
O2	C1	N1	H1	179.5°	175.2°
C1	N1	CA1	H1	180.0°	180.0°
C1	N1	CA1	C4	99.1°	85.0°
C1	N1	CA1	CB1	140.5°	155.0°
C1	N1	CA1	HA1	21.2°	35.0°
CG	CB	HB2	HB3	114.7°	120.0°
CB	CG	CD1	CD2	121.0°	120.0°
CB	CG	CD1	HG	118.7°	120.0°
CB	CG	CD2	HG	119.2°	120.0°
CB	CG	CD1	HD11	180.0°	175.8°
CB	CG	CD1	HD12	60.0°	55.8°
CB	CG	CD1	HD13	60.0°	64.3°
CB	CG	CD2	HD21	180.0°	60.0°
CB	CG	CD2	HD22	60.0°	179.9°
CB	CG	CD2	HD23	60.0°	60.0°
HB2	CB	CG	CD1	97.5°	53.3°
HB2	CB	CG	CD2	26.1°	66.7°
HB2	CB	CG	HG	146.6°	173.3°
HB3	CB	CG	CD1	142.5°	173.2°
HB3	CB	CG	CD2	94.0°	53.2°
HB3	CB	CG	HG	26.6°	66.7°
CD1	CG	CD2	HG	116.0°	120.1°
CG	CD1	HD11	HD12	120.0°	120.0°
CG	CD1	HD11	HD13	120.0°	120.0°
CG	CD1	HD12	HD13	120.0°	120.1°
CD1	CG	CD2	HD21	55.2°	180.0°
CD1	CG	CD2	HD22	64.8°	60.1°
CD1	CG	CD2	HD23	175.2°	59.9°
CD2	CG	CD1	HD11	59.0°	64.2°
CD2	CG	CD1	HD12	179.0°	175.8°
CD2	CG	CD1	HD13	61.0°	55.8°
CG	CD2	HD21	HD22	120.0°	120.0°
CG	CD2	HD21	HD23	120.0°	120.0°
CG	CD2	HD22	HD23	120.0°	120.0°
HG	CG	CD1	HD11	61.3°	55.8°
HG	CG	CD1	HD12	58.7°	64.1°
HG	CG	CD1	HD13	178.8°	175.8°
HG	CG	CD2	HD21	60.9°	60.0°
HG	CG	CD2	HD22	179.2°	60.0°
HG	CG	CD2	HD23	59.1°	180.0°
HD11	CD1	HD12	HD13	120.0°	120.0°
HD21	CD2	HD22	HD23	120.0°	120.0°
N1	CA1	C4	CB1	120.6°	120.0°
N1	CA1	C4	HA1	120.0°	120.0°
N1	CA1	CB1	HA1	120.0°	120.0°
N1	CA1	C4	O3	165.4°	15.0°
N1	CA1	C4	CM	3.8°	165.0°
N1	CA1	CB1	CG1	34.7°	65.0°
N1	CA1	CB1	HB1	85.3°	55.0°
N1	CA1	CB1	HB21	154.7°	175.0°
H1	N1	CA1	C4	80.9°	95.0°
H1	N1	CA1	CB1	39.5°	25.0°
H1	N1	CA1	HA1	158.9°	145.0°
C4	CA1	CB1	HA1	120.3°	120.0°
CA1	C4	O3	CM	170.8°	180.0°
C4	CA1	CB1	CG1	154.4°	175.0°
C4	CA1	CB1	HB1	34.5°	65.0°
C4	CA1	CB1	HB21	85.6°	55.0°
CA1	C4	CM	F1	169.7°	180.0°
CA1	C4	CM	HM1	70.3°	60.0°
CA1	C4	CM	HM2	49.6°	60.0°
CB1	CA1	C4	O3	74.0°	105.0°
CB1	CA1	C4	CM	116.8°	75.0°
CA1	CB1	CG1	HB1	120.0°	120.0°
CA1	CB1	CG1	HB21	120.0°	120.0°
CA1	CB1	HB1	HB21	148.2°	120.0°
CA1	CB1	CG1	CD	90.0°	180.0°
CA1	CB1	CG1	HG1	90.0°	60.0°
CA1	CB1	CG1	HG2	90.0°	60.0°
HA1	CA1	C4	O3	45.4°	135.0°
HA1	CA1	C4	CM	123.8°	45.0°
HA1	CA1	CB1	CG1	85.3°	55.0°
HA1	CA1	CB1	HB1	154.7°	175.0°
HA1	CA1	CB1	HB21	34.7°	65.0°
O3	C4	CM	F1	0.0°	0.0°
O3	C4	CM	HM1	120.0°	120.0°
O3	C4	CM	HM2	120.1°	120.0°
C4	CM	F1	HM1	120.0°	120.0°
C4	CM	F1	HM2	120.0°	120.0°
C4	CM	HM1	HM2	120.0°	120.0°
CG1	CB1	HB1	HB21	148.2°	120.0°
CB1	CG1	CD	HG1	90.0°	120.0°
CB1	CG1	CD	HG2	90.0°	120.0°
CB1	CG1	HG1	HG2	90.0°	120.0°
CB1	CG1	CD	CE1	90.0°	90.0°
CB1	CG1	CD	CE2	90.0°	90.3°
HB1	CB1	CG1	CD	90.0°	60.0°
HB1	CB1	CG1	HG1	90.0°	NaN°
HB1	CB1	CG1	HG2	90.0°	60.0°
HB21	CB1	CG1	CD	90.0°	60.0°
HB21	CB1	CG1	HG1	90.0°	60.0°
HB21	CB1	CG1	HG2	90.0°	180.0°
CD	CG1	HG1	HG2	90.0°	120.0°
CG1	CD	CE1	CE2	90.0°	179.7°
CG1	CD	CE1	CZ1	90.0°	180.0°
CG1	CD	CE1	HE1	90.0°	0.1°
CG1	CD	CE2	CZ2	90.0°	180.0°
CG1	CD	CE2	HE2	90.0°	0.0°
HG1	CG1	CD	CE1	90.0°	30.0°
HG1	CG1	CD	CE2	90.0°	149.7°
HG2	CG1	CD	CE1	90.0°	149.9°
HG2	CG1	CD	CE2	90.0°	29.7°
CD	CE1	CZ1	HE1	90.0°	179.9°
CE1	CD	CE2	CZ2	90.0°	0.3°
CE1	CD	CE2	HE2	90.0°	179.7°
CD	CE1	CZ1	CH	90.0°	0.1°
CD	CE1	CZ1	HZ1	90.0°	179.9°
CE2	CD	CE1	CZ1	90.0°	0.3°
CE2	CD	CE1	HE1	90.0°	179.7°
CD	CE2	CZ2	HE2	90.0°	180.0°
CD	CE2	CZ2	CH	90.0°	0.0°
CD	CE2	CZ2	HZ2	90.0°	180.0°
CE1	CZ1	CH	HZ1	90.0°	180.0°
CE1	CZ1	CH	CZ2	90.0°	0.2°
CE1	CZ1	CH	HH1	90.0°	180.0°
HE1	CE1	CZ1	CH	90.0°	180.0°
HE1	CE1	CZ1	HZ1	90.0°	0.0°
CE2	CZ2	CH	CZ1	90.0°	0.2°
CE2	CZ2	CH	HZ2	90.0°	180.0°
CE2	CZ2	CH	HH1	90.0°	179.9°
HE2	CE2	CZ2	CH	90.0°	180.0°
HE2	CE2	CZ2	HZ2	90.0°	0.0°
CZ1	CH	CZ2	HH1	90.0°	179.8°
CZ1	CH	CZ2	HZ2	90.0°	179.7°
HZ1	CZ1	CH	CZ2	90.0°	179.8°
HZ1	CZ1	CH	HH1	90.0°	0.1°
HZ2	CZ2	CH	HH1	90.0°	0.1°
F1	CM	HM1	HM2	120.0°	120.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	MOR LEU HPE CF0