PTB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	CA	sing	1.49Å	1.50Å
N	CD	sing	1.49Å	1.51Å
N	HN	sing	1.01Å	1.02Å
CA	C	sing	1.51Å	1.52Å
CA	CB	sing	1.54Å	1.53Å
CA	HA	sing	1.09Å	1.11Å
C	O	doub	1.21Å	1.22Å
C	C2	sing	1.46Å	1.45Å
CB	CG	sing	1.54Å	1.51Å
CB	HB1	sing	1.09Å	1.11Å
CB	HB2	sing	1.09Å	1.11Å
CG	CD	sing	1.54Å	1.52Å
CG	HG1	sing	1.09Å	1.12Å
CG	HG2	sing	1.09Å	1.12Å
CD	HD1	sing	1.09Å	1.12Å
CD	HD2	sing	1.09Å	1.12Å
C2	N3	doub	1.31Å	1.35Å	Aromatic
C2	O1	sing	1.35Å	1.42Å	Aromatic
N3	N4	sing	1.29Å	1.32Å	Aromatic
N4	C5	doub	1.31Å	1.36Å	Aromatic
C5	O1	sing	1.34Å	1.41Å	Aromatic
C5	C6	sing	1.51Å	1.50Å
C6	C7	sing	1.53Å	1.53Å
C6	C8	sing	1.53Å	1.52Å
C6	C9	sing	1.53Å	1.53Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C7	H73	sing	1.09Å	1.12Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.12Å
C8	H83	sing	1.09Å	1.11Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.12Å
C9	H93	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CA	N	CD	107.1°	104.2°
CA	N	HN	113.1°	106.9°
N	CA	C	112.0°	110.5°
N	CA	CB	107.5°	104.7°
N	CA	HA	110.7°	110.4°
CD	N	HN	113.1°	106.7°
N	CD	CG	108.2°	104.7°
N	CD	HD1	112.7°	110.5°
N	CD	HD2	112.7°	110.3°
C	CA	CB	113.8°	110.5°
C	CA	HA	104.0°	110.3°
CA	C	O	122.2°	120.0°
CA	C	C2	115.1°	120.0°
CB	CA	HA	108.8°	110.4°
CA	CB	CG	105.9°	105.1°
CA	CB	HB1	113.6°	110.3°
CA	CB	HB2	113.6°	110.3°
O	C	C2	122.7°	120.0°
C	C2	N3	130.3°	126.4°
C	C2	O1	120.5°	126.4°
CG	CB	HB1	113.6°	110.3°
CG	CB	HB2	113.5°	110.3°
CB	CG	CD	106.2°	105.1°
CB	CG	HG1	113.4°	110.3°
CB	CG	HG2	113.5°	110.3°
HB1	CB	HB2	96.9°	110.4°
CD	CG	HG1	113.5°	110.3°
CD	CG	HG2	113.4°	110.3°
CG	CD	HD1	112.6°	110.4°
CG	CD	HD2	112.6°	110.4°
HG1	CG	HG2	96.9°	110.4°
HD1	CD	HD2	97.8°	110.4°
N3	C2	O1	109.2°	107.2°
C2	N3	N4	109.2°	109.2°
C2	O1	C5	103.3°	106.5°
N3	N4	C5	109.9°	109.4°
N4	C5	O1	108.4°	107.7°
N4	C5	C6	131.7°	126.1°
O1	C5	C6	119.9°	126.2°
C5	C6	C7	108.8°	109.5°
C5	C6	C8	109.0°	109.5°
C5	C6	C9	109.7°	109.4°
C7	C6	C8	109.5°	109.5°
C7	C6	C9	110.0°	109.5°
C6	C7	H71	108.8°	109.5°
C6	C7	H72	112.5°	109.4°
C6	C7	H73	112.4°	109.5°
C8	C6	C9	109.7°	109.4°
C6	C8	H81	109.0°	109.5°
C6	C8	H82	112.3°	109.5°
C6	C8	H83	112.3°	109.6°
C6	C9	H91	109.8°	109.4°
C6	C9	H92	112.1°	109.5°
C6	C9	H93	112.2°	109.5°
H71	C7	H72	112.5°	109.5°
H71	C7	H73	112.4°	109.5°
H72	C7	H73	97.9°	109.5°
H81	C8	H82	112.4°	109.4°
H81	C8	H83	112.4°	109.4°
H82	C8	H83	98.1°	109.5°
H91	C9	H92	112.1°	109.4°
H91	C9	H93	112.1°	109.4°
H92	C9	H93	98.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CA	N	CD	HN	125.3°	112.9°
N	CA	C	CB	122.2°	115.3°
N	CA	C	HA	119.6°	122.3°
N	CA	CB	HA	119.9°	118.8°
N	CA	C	O	68.5°	27.0°
N	CA	C	C2	112.9°	153.1°
N	CA	CB	CG	21.4°	23.8°
N	CA	CB	HB1	103.9°	95.1°
N	CA	CB	HB2	146.7°	142.6°
CA	N	CD	CG	1.7°	39.3°
CA	N	CD	HD1	126.9°	158.1°
CA	N	CD	HD2	123.6°	79.5°
CD	N	CA	C	137.8°	158.2°
CD	N	CA	CB	12.2°	39.3°
CD	N	CA	HA	106.6°	79.5°
N	CD	CG	CB	15.0°	23.7°
N	CD	CG	HD1	125.3°	118.9°
N	CD	CG	HD2	125.3°	118.7°
N	CD	CG	HG1	140.3°	95.1°
N	CD	CG	HG2	110.3°	142.6°
N	CD	HD1	HD2	118.7°	122.3°
HN	N	CA	C	12.5°	89.0°
HN	N	CA	CB	113.1°	152.1°
HN	N	CA	HA	128.2°	33.3°
HN	N	CD	CG	127.0°	152.2°
HN	N	CD	HD1	107.8°	89.0°
HN	N	CD	HD2	1.7°	33.4°
C	CA	CB	HA	115.5°	122.3°
CA	C	O	C2	178.5°	179.9°
C	CA	CB	CG	146.0°	142.7°
C	CA	CB	HB1	20.8°	23.8°
C	CA	CB	HB2	88.7°	98.5°
CA	C	C2	N3	7.3°	0.2°
CA	C	C2	O1	172.2°	180.0°
CB	CA	C	O	53.7°	88.3°
CB	CA	C	C2	124.9°	91.6°
CA	CB	CG	HB1	125.3°	118.9°
CA	CB	CG	HB2	125.3°	118.9°
CA	CB	HB1	HB2	119.5°	122.2°
CA	CB	CG	CD	22.1°	0.0°
CA	CB	CG	HG1	147.4°	118.9°
CA	CB	CG	HG2	103.2°	118.9°
HA	CA	C	O	172.0°	149.3°
HA	CA	C	C2	6.7°	30.8°
HA	CA	CB	CG	98.5°	95.0°
HA	CA	CB	HB1	136.2°	146.1°
HA	CA	CB	HB2	26.8°	23.8°
O	C	C2	N3	174.1°	180.0°
O	C	C2	O1	6.5°	0.1°
C	C2	N3	O1	179.5°	179.9°
C	C2	N3	N4	179.5°	179.8°
C	C2	O1	C5	179.5°	179.9°
CG	CB	HB1	HB2	119.4°	122.2°
CB	CG	CD	HG1	125.3°	118.9°
CB	CG	CD	HG2	125.3°	118.9°
CB	CG	HG1	HG2	119.3°	122.2°
CB	CG	CD	HD1	140.2°	142.7°
CB	CG	CD	HD2	110.3°	95.0°
HB1	CB	CG	CD	103.2°	118.9°
HB1	CB	CG	HG1	22.1°	0.0°
HB1	CB	CG	HG2	131.5°	122.2°
HB2	CB	CG	CD	147.4°	118.9°
HB2	CB	CG	HG1	87.3°	122.2°
HB2	CB	CG	HG2	22.1°	0.0°
CD	CG	HG1	HG2	119.3°	122.2°
CG	CD	HD1	HD2	118.5°	122.4°
HG1	CG	CD	HD1	94.5°	23.8°
HG1	CG	CD	HD2	15.0°	146.2°
HG2	CG	CD	HD1	14.9°	98.4°
HG2	CG	CD	HD2	124.4°	23.9°
C2	N3	N4	C5	0.0°	0.5°
N3	C2	O1	C5	0.1°	0.0°
O1	C2	N3	N4	0.1°	0.3°
C2	O1	C5	N4	0.1°	0.3°
C2	O1	C5	C6	179.9°	180.0°
N3	N4	C5	O1	0.1°	0.5°
N3	N4	C5	C6	179.9°	179.8°
N4	C5	O1	C6	180.0°	179.7°
N4	C5	C6	C7	48.6°	59.7°
N4	C5	C6	C8	70.8°	60.4°
N4	C5	C6	C9	169.1°	179.7°
O1	C5	C6	C7	131.4°	120.0°
O1	C5	C6	C8	109.3°	119.9°
O1	C5	C6	C9	10.9°	0.0°
C5	C6	C7	C8	119.1°	120.1°
C5	C6	C7	C9	120.3°	120.0°
C5	C6	C8	C9	120.2°	119.9°
C5	C6	C7	H71	179.9°	179.9°
C5	C6	C7	H72	54.7°	60.1°
C5	C6	C7	H73	54.7°	59.9°
C5	C6	C8	H81	180.0°	60.1°
C5	C6	C8	H82	54.7°	180.0°
C5	C6	C8	H83	54.7°	59.9°
C5	C6	C9	H91	180.0°	60.0°
C5	C6	C9	H92	54.7°	59.9°
C5	C6	C9	H93	54.7°	180.0°
C7	C6	C8	C9	120.8°	120.0°
C6	C7	H71	H72	125.3°	120.0°
C6	C7	H71	H73	125.2°	120.0°
C6	C7	H72	H73	118.3°	120.0°
C7	C6	C8	H81	61.1°	60.0°
C7	C6	C8	H82	173.7°	59.9°
C7	C6	C8	H83	64.2°	180.0°
C7	C6	C9	H91	60.2°	60.0°
C7	C6	C9	H92	65.0°	179.9°
C7	C6	C9	H93	174.4°	60.0°
C8	C6	C7	H71	61.0°	60.0°
C8	C6	C7	H72	64.4°	60.0°
C8	C6	C7	H73	173.8°	180.0°
C6	C8	H81	H82	125.2°	120.0°
C6	C8	H81	H83	125.3°	120.1°
C6	C8	H82	H83	118.2°	120.1°
C8	C6	C9	H91	60.3°	180.0°
C8	C6	C9	H92	174.5°	60.0°
C8	C6	C9	H93	65.1°	60.0°
C9	C6	C7	H71	59.7°	60.0°
C9	C6	C7	H72	175.0°	180.0°
C9	C6	C7	H73	65.5°	60.0°
C9	C6	C8	H81	59.8°	180.0°
C9	C6	C8	H82	65.5°	60.1°
C9	C6	C8	H83	174.9°	60.0°
C6	C9	H91	H92	125.3°	120.0°
C6	C9	H91	H93	125.4°	120.0°
C6	C9	H92	H93	118.1°	120.1°
H71	C7	H72	H73	118.4°	120.0°
H81	C8	H82	H83	118.4°	119.9°
H91	C9	H92	H93	118.0°	120.0°

Definition date:	2004-07-02
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB