0IT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	CA	sing	1.47Å	1.41Å
N	H	sing	0.97Å	1.00Å
CA	CB	sing	1.53Å	1.48Å
CA	C	sing	1.50Å	1.57Å
CA	HA	sing	1.09Å	1.10Å
CB	CG	sing	1.53Å	1.49Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD	sing	1.53Å	1.54Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	HD1	sing	1.09Å	1.10Å
CD	HD2	sing	1.09Å	1.10Å
C	O	doub	1.21Å	1.21Å
N1	CA1	sing	1.47Å	1.48Å
CD	N1	sing	1.46Å	1.46Å
CA1	C1	sing	1.51Å	1.53Å
CA1	HA2	sing	1.09Å	1.10Å
CA1	HA3	sing	1.09Å	1.10Å
C1	O1	doub	1.21Å	1.23Å
N2	CA2	sing	1.46Å	1.49Å
N2	H2	sing	0.97Å	1.00Å
CA2	C2	sing	1.51Å	1.51Å
CA2	CB1	sing	1.53Å	1.50Å
CA2	HA1	sing	1.09Å	1.10Å
C2	O2	doub	1.21Å	1.24Å
C2	HXT	sing	1.08Å	1.08Å
CB1	CG1	sing	1.53Å	1.51Å
CB1	HB21	sing	1.09Å	1.10Å
CB1	HB31	sing	1.09Å	1.10Å
CG1	CD1	sing	1.53Å	1.47Å
CG1	HG21	sing	1.09Å	1.10Å
CG1	HG31	sing	1.09Å	1.10Å
CD1	NE	sing	1.46Å	1.44Å
CD1	HD21	sing	1.09Å	1.10Å
CD1	HD31	sing	1.09Å	1.10Å
NE	CZ	sing	1.37Å	1.30Å
NE	HE	sing	0.97Å	1.00Å
CZ	NH1	sing	1.33Å	1.36Å
CZ	NH2	doub	1.33Å	1.35Å
NH1	HH11	sing	0.97Å	1.00Å
NH1	HH12	sing	0.97Å	1.00Å
NH2	HH21	sing	0.97Å	1.00Å
NH2	HH22	sing	0.97Å	1.00Å
C3	C11	sing	1.51Å	1.48Å
C3	S	sing	1.81Å	1.78Å
C3	H11	sing	1.09Å	1.10Å
C3	H2A	sing	1.09Å	1.10Å
C11	C21	doub	1.38Å	1.40Å	Aromatic
C11	C6	sing	1.38Å	1.37Å	Aromatic
C21	C31	sing	1.38Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C31	C4	doub	1.38Å	1.37Å	Aromatic
C31	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
S	O1S	doub	1.42Å	1.40Å
S	O2S	doub	1.42Å	1.42Å
N	S	sing	1.66Å	1.67Å
C	N1	sing	1.33Å	1.30Å
C1	N2	sing	1.35Å	1.32Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CA	N	H	105.8°	120.0°
N	CA	CB	117.0°	109.4°
N	CA	C	108.8°	109.4°
N	CA	HA	105.5°	109.4°
CA	N	S	121.0°	120.0°
H	N	S	105.8°	120.0°
CB	CA	C	111.7°	109.9°
CB	CA	HA	102.1°	109.4°
CA	CB	CG	115.5°	108.4°
CA	CB	HB2	107.5°	109.6°
CA	CB	HB3	107.5°	109.6°
C	CA	HA	111.5°	109.3°
CA	C	O	115.9°	118.2°
CA	C	N1	115.9°	123.5°
CG	CB	HB2	107.5°	109.7°
CG	CB	HB3	107.5°	109.7°
CB	CG	CD	117.4°	108.7°
CB	CG	HG2	106.9°	109.6°
CB	CG	HG3	106.9°	109.6°
HB2	CB	HB3	111.4°	109.7°
CD	CG	HG2	106.9°	109.6°
CD	CG	HG3	106.9°	109.6°
CG	CD	HD1	108.3°	109.3°
CG	CD	HD2	108.3°	109.4°
CG	CD	N1	113.0°	110.5°
HG2	CG	HG3	111.9°	109.7°
HD1	CD	HD2	110.6°	109.3°
HD1	CD	N1	108.3°	109.3°
HD2	CD	N1	108.3°	109.2°
O	C	N1	128.1°	118.3°
CA1	N1	CD	116.2°	117.9°
N1	CA1	C1	108.0°	109.5°
N1	CA1	HA2	110.0°	109.5°
N1	CA1	HA3	110.0°	109.5°
CA1	N1	C	115.0°	118.0°
CD	N1	C	128.8°	124.1°
C1	CA1	HA2	109.9°	109.4°
C1	CA1	HA3	110.0°	109.5°
CA1	C1	O1	119.9°	120.0°
CA1	C1	N2	114.8°	120.0°
HA2	CA1	HA3	109.0°	109.5°
O1	C1	N2	125.0°	120.0°
CA2	N2	H2	119.0°	120.0°
N2	CA2	C2	109.7°	109.5°
N2	CA2	CB1	111.7°	109.5°
N2	CA2	HA1	108.2°	109.5°
CA2	N2	C1	122.0°	120.0°
H2	N2	C1	119.0°	120.0°
C2	CA2	CB1	110.9°	109.5°
C2	CA2	HA1	109.2°	109.4°
CA2	C2	O2	119.8°	120.0°
CA2	C2	HXT	120.1°	120.0°
CB1	CA2	HA1	107.0°	109.5°
CA2	CB1	CG1	113.6°	109.4°
CA2	CB1	HB21	108.1°	109.4°
CA2	CB1	HB31	108.1°	109.5°
O2	C2	HXT	120.1°	120.0°
CG1	CB1	HB21	108.1°	109.5°
CG1	CB1	HB31	108.1°	109.5°
CB1	CG1	CD1	111.8°	109.5°
CB1	CG1	HG21	108.7°	109.5°
CB1	CG1	HG31	108.7°	109.5°
HB21	CB1	HB31	110.8°	109.5°
CD1	CG1	HG21	108.7°	109.4°
CD1	CG1	HG31	108.7°	109.4°
CG1	CD1	NE	109.0°	109.5°
CG1	CD1	HD21	109.6°	109.5°
CG1	CD1	HD31	109.7°	109.4°
HG21	CG1	HG31	110.2°	109.5°
NE	CD1	HD21	109.6°	109.5°
NE	CD1	HD31	109.6°	109.5°
CD1	NE	CZ	126.3°	120.0°
CD1	NE	HE	116.8°	120.0°
HD21	CD1	HD31	109.3°	109.5°
CZ	NE	HE	116.9°	120.0°
NE	CZ	NH1	118.6°	120.0°
NE	CZ	NH2	122.0°	120.0°
NH1	CZ	NH2	119.1°	120.0°
CZ	NH1	HH11	120.0°	120.0°
CZ	NH1	HH12	120.0°	120.0°
CZ	NH2	HH21	120.0°	120.0°
CZ	NH2	HH22	120.0°	119.9°
HH11	NH1	HH12	120.0°	120.0°
HH21	NH2	HH22	120.0°	120.1°
C11	C3	S	114.0°	109.5°
C11	C3	H11	108.0°	109.5°
C11	C3	H2A	108.0°	109.5°
C3	C11	C21	116.8°	120.0°
C3	C11	C6	123.8°	120.0°
S	C3	H11	108.0°	109.5°
S	C3	H2A	108.0°	109.4°
C3	S	O1S	105.5°	110.5°
C3	S	O2S	107.9°	110.5°
C3	S	N	110.0°	104.5°
H11	C3	H2A	110.9°	109.4°
C21	C11	C6	119.4°	120.0°
C11	C21	C31	118.1°	120.0°
C11	C21	H21	120.9°	120.0°
C11	C6	C5	121.2°	120.0°
C11	C6	H6	119.4°	120.0°
C31	C21	H21	120.9°	120.0°
C21	C31	C4	123.1°	120.0°
C21	C31	H3	118.4°	120.0°
C4	C31	H3	118.4°	120.1°
C31	C4	C5	118.2°	120.0°
C31	C4	H4	120.9°	120.0°
C5	C4	H4	120.9°	120.0°
C4	C5	C6	120.0°	120.0°
C4	C5	H5	120.0°	120.0°
C6	C5	H5	120.0°	120.0°
C5	C6	H6	119.4°	120.0°
O1S	S	O2S	125.9°	121.0°
O1S	S	N	105.4°	104.3°
O2S	S	N	101.6°	104.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CA	N	H	S	129.5°	179.9°
N	CA	CB	C	126.2°	120.1°
N	CA	CB	HA	114.5°	119.8°
N	CA	C	HA	115.9°	119.7°
N	CA	CB	CG	174.6°	169.0°
N	CA	CB	HB2	65.4°	71.2°
N	CA	CB	HB3	54.6°	49.3°
N	CA	C	O	12.5°	42.3°
CA	N	S	C3	75.8°	65.0°
CA	N	S	O1S	171.0°	51.1°
CA	N	S	O2S	38.4°	178.9°
N	CA	C	N1	164.0°	137.7°
H	N	CA	CB	164.5°	35.0°
H	N	CA	C	36.8°	85.5°
H	N	CA	HA	82.8°	154.8°
H	N	S	C3	44.2°	115.0°
H	N	S	O1S	69.0°	128.9°
H	N	S	O2S	158.4°	1.0°
CB	CA	C	HA	113.5°	120.1°
CA	CB	CG	HB2	120.0°	119.7°
CA	CB	CG	HB3	120.0°	119.7°
CA	CB	HB2	HB3	117.5°	120.5°
CA	CB	CG	CD	30.7°	67.5°
CA	CB	CG	HG2	89.3°	52.2°
CA	CB	CG	HG3	150.7°	172.7°
CB	CA	C	O	143.1°	162.4°
CB	CA	N	S	75.5°	145.0°
CB	CA	C	N1	33.4°	17.6°
C	CA	CB	CG	48.4°	48.9°
C	CA	CB	HB2	168.4°	168.6°
C	CA	CB	HB3	71.6°	70.9°
CA	C	O	N1	176.0°	180.0°
CA	C	N1	CA1	179.0°	177.8°
CA	C	N1	CD	1.3°	2.3°
C	CA	N	S	156.8°	94.6°
HA	CA	CB	CG	70.9°	71.2°
HA	CA	CB	HB2	49.1°	48.6°
HA	CA	CB	HB3	169.1°	169.1°
HA	CA	C	O	103.3°	77.4°
HA	CA	N	S	37.2°	25.1°
HA	CA	C	N1	80.2°	102.5°
CG	CB	HB2	HB3	117.5°	120.6°
CB	CG	CD	HG2	120.0°	119.8°
CB	CG	CD	HG3	120.0°	119.8°
CB	CG	HG2	HG3	116.8°	120.4°
CB	CG	CD	HD1	117.2°	171.0°
CB	CG	CD	HD2	122.8°	69.4°
CB	CG	CD	N1	2.8°	50.8°
HB2	CB	CG	CD	150.7°	172.8°
HB2	CB	CG	HG2	30.7°	67.5°
HB2	CB	CG	HG3	89.3°	53.0°
HB3	CB	CG	CD	89.2°	52.2°
HB3	CB	CG	HG2	150.7°	171.9°
HB3	CB	CG	HG3	30.7°	67.6°
CD	CG	HG2	HG3	116.7°	120.4°
CG	CD	HD1	HD2	118.6°	119.6°
CG	CD	HD1	N1	122.9°	121.0°
CG	CD	HD2	N1	122.9°	121.0°
CG	CD	N1	CA1	162.5°	160.9°
CG	CD	N1	C	19.9°	19.1°
HG2	CG	CD	HD1	2.8°	51.2°
HG2	CG	CD	HD2	117.2°	170.8°
HG2	CG	CD	N1	122.8°	69.0°
HG3	CG	CD	HD1	122.8°	69.2°
HG3	CG	CD	HD2	2.8°	50.4°
HG3	CG	CD	N1	117.2°	170.5°
HD1	CD	HD2	N1	118.6°	119.4°
HD1	CD	N1	CA1	77.5°	40.6°
HD1	CD	N1	C	100.1°	139.4°
HD2	CD	N1	CA1	42.5°	78.8°
HD2	CD	N1	C	139.8°	101.2°
O	C	N1	CA1	5.1°	2.2°
O	C	N1	CD	177.3°	177.8°
CA1	N1	CD	C	177.7°	180.0°
N1	CA1	C1	HA2	120.0°	120.0°
N1	CA1	C1	HA3	120.0°	120.0°
N1	CA1	HA2	HA3	120.6°	120.0°
N1	CA1	C1	O1	18.3°	0.1°
N1	CA1	C1	N2	156.3°	180.0°
CD	N1	CA1	C1	108.8°	90.0°
CD	N1	CA1	HA2	131.2°	150.0°
CD	N1	CA1	HA3	11.2°	30.0°
C1	CA1	HA2	HA3	120.6°	120.0°
CA1	C1	O1	N2	174.1°	179.9°
CA1	C1	N2	CA2	179.9°	180.0°
CA1	C1	N2	H2	0.1°	0.1°
C1	CA1	N1	C	73.2°	90.0°
HA2	CA1	C1	O1	138.4°	120.1°
HA2	CA1	N1	C	46.8°	30.0°
HA2	CA1	C1	N2	36.3°	60.0°
HA3	CA1	C1	O1	101.7°	119.9°
HA3	CA1	N1	C	166.8°	150.0°
HA3	CA1	C1	N2	83.7°	60.0°
O1	C1	N2	CA2	5.7°	0.1°
O1	C1	N2	H2	174.2°	180.0°
CA2	N2	H2	C1	180.0°	180.0°
N2	CA2	C2	CB1	123.9°	120.0°
N2	CA2	C2	HA1	118.5°	120.0°
N2	CA2	CB1	HA1	118.3°	120.0°
N2	CA2	C2	O2	159.8°	0.1°
N2	CA2	C2	HXT	20.2°	180.0°
N2	CA2	CB1	CG1	72.3°	65.0°
N2	CA2	CB1	HB21	47.7°	55.0°
N2	CA2	CB1	HB31	167.7°	175.0°
H2	N2	CA2	C2	78.7°	95.0°
H2	N2	CA2	CB1	44.7°	25.0°
H2	N2	CA2	HA1	162.3°	145.0°
C2	CA2	CB1	HA1	119.0°	119.9°
CA2	C2	O2	HXT	180.0°	179.9°
C2	CA2	CB1	CG1	165.0°	175.0°
C2	CA2	CB1	HB21	75.0°	65.0°
C2	CA2	CB1	HB31	45.0°	55.0°
C2	CA2	N2	C1	101.3°	85.0°
CB1	CA2	C2	O2	35.9°	120.0°
CB1	CA2	C2	HXT	144.1°	59.9°
CA2	CB1	CG1	HB21	120.0°	119.9°
CA2	CB1	CG1	HB31	120.0°	120.0°
CA2	CB1	HB21	HB31	118.3°	120.0°
CA2	CB1	CG1	CD1	172.3°	180.0°
CA2	CB1	CG1	HG21	67.7°	60.1°
CA2	CB1	CG1	HG31	52.3°	60.0°
CB1	CA2	N2	C1	135.3°	155.0°
HA1	CA2	C2	O2	81.7°	120.0°
HA1	CA2	C2	HXT	98.2°	60.0°
HA1	CA2	CB1	CG1	46.0°	55.0°
HA1	CA2	CB1	HB21	166.0°	175.0°
HA1	CA2	CB1	HB31	74.0°	65.0°
HA1	CA2	N2	C1	17.7°	34.9°
CG1	CB1	HB21	HB31	118.3°	120.1°
CB1	CG1	CD1	HG21	120.0°	120.0°
CB1	CG1	CD1	HG31	120.0°	120.0°
CB1	CG1	HG21	HG31	119.0°	120.1°
CB1	CG1	CD1	NE	168.3°	180.0°
CB1	CG1	CD1	HD21	71.8°	60.0°
CB1	CG1	CD1	HD31	48.3°	60.0°
HB21	CB1	CG1	CD1	52.3°	60.0°
HB21	CB1	CG1	HG21	172.3°	180.0°
HB21	CB1	CG1	HG31	67.7°	59.9°
HB31	CB1	CG1	CD1	67.7°	60.1°
HB31	CB1	CG1	HG21	52.3°	59.9°
HB31	CB1	CG1	HG31	172.3°	180.0°
CD1	CG1	HG21	HG31	119.1°	119.9°
CG1	CD1	NE	HD21	120.0°	120.1°
CG1	CD1	NE	HD31	120.0°	120.0°
CG1	CD1	HD21	HD31	120.2°	120.0°
CG1	CD1	NE	CZ	173.7°	180.0°
CG1	CD1	NE	HE	6.3°	0.0°
HG21	CG1	CD1	NE	48.3°	60.0°
HG21	CG1	CD1	HD21	168.2°	180.0°
HG21	CG1	CD1	HD31	71.7°	60.0°
HG31	CG1	CD1	NE	71.7°	60.0°
HG31	CG1	CD1	HD21	48.2°	60.0°
HG31	CG1	CD1	HD31	168.3°	180.0°
NE	CD1	HD21	HD31	120.2°	120.0°
CD1	NE	CZ	HE	180.0°	180.0°
CD1	NE	CZ	NH1	2.5°	0.0°
CD1	NE	CZ	NH2	171.2°	180.0°
HD21	CD1	NE	CZ	53.7°	60.0°
HD21	CD1	NE	HE	126.3°	120.0°
HD31	CD1	NE	CZ	66.3°	60.0°
HD31	CD1	NE	HE	113.7°	120.0°
NE	CZ	NH1	NH2	173.9°	180.0°
NE	CZ	NH1	HH11	173.9°	0.0°
NE	CZ	NH1	HH12	6.1°	180.0°
NE	CZ	NH2	HH21	173.6°	180.0°
NE	CZ	NH2	HH22	6.4°	0.0°
HE	NE	CZ	NH1	177.5°	180.0°
HE	NE	CZ	NH2	8.8°	0.0°
CZ	NH1	HH11	HH12	180.0°	179.9°
NH1	CZ	NH2	HH21	0.0°	0.0°
NH1	CZ	NH2	HH22	180.0°	180.0°
NH2	CZ	NH1	HH11	0.0°	179.9°
NH2	CZ	NH1	HH12	180.0°	0.0°
CZ	NH2	HH21	HH22	180.0°	180.0°
C11	C3	S	H11	120.0°	120.1°
C11	C3	S	H2A	120.0°	120.0°
C11	C3	H11	H2A	118.2°	120.0°
C3	C11	C21	C6	179.3°	179.8°
C3	C11	C21	C31	179.7°	180.0°
C3	C11	C21	H21	0.3°	0.0°
C3	C11	C6	C5	179.3°	179.8°
C3	C11	C6	H6	0.7°	0.1°
C11	C3	S	O1S	171.8°	68.3°
C11	C3	S	O2S	51.4°	68.3°
C11	C3	S	N	58.6°	180.0°
S	C3	H11	H2A	118.1°	119.9°
S	C3	C11	C21	106.7°	90.0°
S	C3	C11	C6	72.6°	90.2°
C3	S	O1S	O2S	126.5°	131.4°
C3	S	O1S	N	116.4°	111.8°
C3	S	O2S	N	115.7°	111.8°
H11	C3	C11	C21	133.3°	150.0°
H11	C3	C11	C6	47.4°	29.8°
H11	C3	S	O1S	68.2°	171.6°
H11	C3	S	O2S	68.6°	51.7°
H11	C3	S	N	178.6°	60.0°
H2A	C3	C11	C21	13.3°	30.0°
H2A	C3	C11	C6	167.4°	149.8°
H2A	C3	S	O1S	51.8°	51.7°
H2A	C3	S	O2S	171.4°	171.6°
H2A	C3	S	N	61.4°	60.0°
C11	C21	C31	H21	180.0°	180.0°
C11	C21	C31	C4	0.6°	0.0°
C11	C21	C31	H3	179.5°	179.9°
C21	C11	C6	C5	0.0°	0.4°
C21	C11	C6	H6	180.0°	179.7°
C6	C11	C21	C31	0.4°	0.2°
C6	C11	C21	H21	179.7°	179.8°
C11	C6	C5	C4	0.2°	0.3°
C11	C6	C5	H6	180.0°	179.9°
C11	C6	C5	H5	179.8°	179.8°
C21	C31	C4	H3	180.0°	179.9°
C21	C31	C4	C5	0.4°	0.1°
C21	C31	C4	H4	179.6°	180.0°
H21	C21	C31	C4	179.5°	179.9°
H21	C21	C31	H3	0.5°	0.1°
C31	C4	C5	H4	180.0°	179.9°
C31	C4	C5	C6	0.0°	0.1°
C31	C4	C5	H5	180.0°	180.0°
H3	C31	C4	C5	179.7°	180.0°
H3	C31	C4	H4	0.4°	0.1°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	179.8°	179.8°
H4	C4	C5	C6	180.0°	179.8°
H4	C4	C5	H5	0.0°	0.0°
H5	C5	C6	H6	0.2°	0.1°
O1S	S	O2S	N	118.8°	116.8°

Definition date:	2008-12-11
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Sub-components:	PMS NVA GLY RGL
Derived from:	1BA8