XX1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.24Å
C	CA	sing	1.51Å	1.52Å
C	OXT	sing	1.34Å	1.33Å
CA	N	sing	1.47Å	1.47Å
CA	CB	sing	1.53Å	1.54Å
CA	HA	sing	1.09Å	1.10Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
CB	CG	sing	1.53Å	1.54Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	CD	sing	1.53Å	1.53Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	CE	sing	1.53Å	1.53Å
CD	HD2	sing	1.09Å	1.10Å
CD	HD3	sing	1.09Å	1.10Å
CE	NZ	sing	1.46Å	1.46Å
CE	HE2	sing	1.09Å	1.10Å
CE	HE3	sing	1.09Å	1.10Å
NZ	C6	sing	1.39Å	1.38Å
NZ	HZ	sing	0.97Å	1.00Å
C6	N1	doub	1.33Å	1.36Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
C5	C4	doub	1.40Å	1.39Å	Aromatic
C5	N7	sing	1.38Å	1.35Å	Aromatic
N7	C8	sing	1.35Å	1.36Å	Aromatic
N7	HN7	sing	0.97Å	1.00Å
C8	N9	doub	1.30Å	1.35Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
N1	C2	sing	1.32Å	1.35Å	Aromatic
C2	N3	doub	1.31Å	1.34Å	Aromatic
C2	HC2	sing	1.08Å	1.08Å
N3	C4	sing	1.34Å	1.35Å	Aromatic
C4	N9	sing	1.35Å	1.34Å	Aromatic
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	CA	120.6°	120.0°
O	C	OXT	122.9°	120.0°
CA	C	OXT	116.4°	120.0°
C	CA	N	110.8°	109.5°
C	CA	CB	112.7°	109.5°
C	CA	HA	107.8°	109.5°
C	OXT	HXT	109.5°	116.9°
N	CA	CB	113.5°	109.5°
N	CA	HA	106.9°	109.5°
CA	N	H	109.5°	111.0°
CA	N	H2	109.4°	111.0°
CB	CA	HA	104.7°	109.4°
CA	CB	CG	119.4°	109.5°
CA	CB	HB2	106.3°	109.4°
CA	CB	HB3	104.0°	109.5°
H	N	H2	109.4°	111.0°
CG	CB	HB2	106.3°	109.5°
CG	CB	HB3	104.0°	109.5°
CB	CG	CD	110.4°	109.4°
CB	CG	HG2	109.2°	109.4°
CB	CG	HG3	109.0°	109.5°
HB2	CB	HB3	117.6°	109.5°
CD	CG	HG2	109.1°	109.5°
CD	CG	HG3	108.9°	109.5°
CG	CD	CE	116.4°	109.5°
CG	CD	HD2	107.2°	109.5°
CG	CD	HD3	105.6°	109.5°
HG2	CG	HG3	110.2°	109.5°
CE	CD	HD2	107.2°	109.4°
CE	CD	HD3	105.6°	109.5°
CD	CE	NZ	106.4°	109.5°
CD	CE	HE2	110.5°	109.5°
CD	CE	HE3	111.2°	109.5°
HD2	CD	HD3	115.1°	109.5°
NZ	CE	HE2	110.5°	109.5°
NZ	CE	HE3	111.1°	109.5°
CE	NZ	C6	128.3°	120.0°
CE	NZ	HZ	103.6°	120.0°
HE2	CE	HE3	107.2°	109.4°
C6	NZ	HZ	103.6°	120.0°
NZ	C6	N1	116.8°	120.7°
NZ	C6	C5	126.5°	120.7°
N1	C6	C5	116.7°	118.5°
C6	N1	C2	123.0°	121.1°
C6	C5	C4	118.2°	118.6°
C6	C5	N7	136.7°	135.3°
C4	C5	N7	105.1°	106.1°
C5	C4	N3	122.9°	118.6°
C5	C4	N9	110.7°	106.8°
C5	N7	C8	108.9°	107.2°
C5	N7	HN7	125.6°	126.4°
C8	N7	HN7	125.6°	126.4°
N7	C8	N9	109.4°	110.1°
N7	C8	H8	125.3°	125.0°
N9	C8	H8	125.3°	124.9°
C8	N9	C4	105.9°	109.8°
N1	C2	N3	121.1°	122.6°
N1	C2	HC2	119.4°	118.8°
N3	C2	HC2	119.4°	118.7°
C2	N3	C4	117.9°	120.5°
N3	C4	N9	126.4°	134.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	CA	OXT	178.5°	179.7°
O	C	CA	N	167.5°	20.0°
O	C	CA	CB	39.1°	100.0°
O	C	CA	HA	75.9°	140.1°
O	C	OXT	HXT	0.0°	0.0°
C	CA	N	CB	127.9°	120.0°
C	CA	N	HA	117.2°	120.0°
C	CA	CB	HA	116.9°	120.0°
C	CA	N	H	81.1°	60.0°
C	CA	N	H2	38.8°	176.0°
C	CA	CB	CG	47.3°	175.0°
C	CA	CB	HB2	72.7°	65.0°
C	CA	CB	HB3	162.6°	55.0°
CA	C	OXT	HXT	178.4°	179.7°
OXT	C	CA	N	14.1°	160.3°
OXT	C	CA	CB	142.4°	79.7°
OXT	C	CA	HA	102.5°	40.2°
N	CA	CB	HA	116.2°	120.0°
CA	N	H	H2	120.0°	124.0°
N	CA	CB	CG	79.6°	65.0°
N	CA	CB	HB2	160.4°	55.0°
N	CA	CB	HB3	35.6°	175.0°
CB	CA	N	H	151.0°	60.0°
CB	CA	N	H2	89.0°	63.9°
CA	CB	CG	HB2	120.0°	119.9°
CA	CB	CG	HB3	115.2°	120.0°
CA	CB	HB2	HB3	115.9°	120.0°
CA	CB	CG	CD	162.5°	180.0°
CA	CB	CG	HG2	42.5°	60.0°
CA	CB	CG	HG3	77.9°	60.0°
HA	CA	N	H	36.1°	180.0°
HA	CA	N	H2	156.0°	56.0°
HA	CA	CB	CG	164.2°	55.0°
HA	CA	CB	HB2	44.2°	175.0°
HA	CA	CB	HB3	80.6°	65.0°
CG	CB	HB2	HB3	116.0°	120.0°
CB	CG	CD	HG2	120.0°	120.0°
CB	CG	CD	HG3	119.6°	120.0°
CB	CG	HG2	HG3	119.6°	120.0°
CB	CG	CD	CE	148.5°	180.0°
CB	CG	CD	HD2	28.5°	60.0°
CB	CG	CD	HD3	94.7°	60.0°
HB2	CB	CG	CD	77.5°	60.1°
HB2	CB	CG	HG2	162.5°	180.0°
HB2	CB	CG	HG3	42.1°	59.9°
HB3	CB	CG	CD	47.3°	60.0°
HB3	CB	CG	HG2	72.7°	60.0°
HB3	CB	CG	HG3	166.9°	180.0°
CD	CG	HG2	HG3	119.6°	120.0°
CG	CD	CE	HD2	120.0°	120.0°
CG	CD	CE	HD3	116.8°	120.0°
CG	CD	HD2	HD3	117.1°	120.0°
CG	CD	CE	NZ	94.4°	180.0°
CG	CD	CE	HE2	25.6°	60.0°
CG	CD	CE	HE3	144.4°	60.0°
HG2	CG	CD	CE	91.5°	60.0°
HG2	CG	CD	HD2	148.5°	180.0°
HG2	CG	CD	HD3	25.3°	60.0°
HG3	CG	CD	CE	28.9°	60.0°
HG3	CG	CD	HD2	91.1°	59.9°
HG3	CG	CD	HD3	145.7°	180.0°
CE	CD	HD2	HD3	117.1°	120.0°
CD	CE	NZ	HE2	120.0°	120.1°
CD	CE	NZ	HE3	121.2°	120.0°
CD	CE	HE2	HE3	121.2°	120.0°
CD	CE	NZ	C6	148.2°	180.0°
CD	CE	NZ	HZ	28.2°	0.0°
HD2	CD	CE	NZ	145.6°	60.0°
HD2	CD	CE	HE2	94.4°	180.0°
HD2	CD	CE	HE3	24.4°	60.0°
HD3	CD	CE	NZ	22.4°	60.0°
HD3	CD	CE	HE2	142.4°	60.0°
HD3	CD	CE	HE3	98.7°	180.0°
NZ	CE	HE2	HE3	121.2°	120.0°
CE	NZ	C6	HZ	120.0°	180.0°
CE	NZ	C6	N1	179.3°	0.0°
CE	NZ	C6	C5	0.7°	179.7°
HE2	CE	NZ	C6	91.8°	59.9°
HE2	CE	NZ	HZ	148.2°	120.1°
HE3	CE	NZ	C6	27.0°	60.0°
HE3	CE	NZ	HZ	93.0°	120.0°
NZ	C6	N1	C5	180.0°	179.7°
NZ	C6	C5	C4	179.8°	180.0°
NZ	C6	C5	N7	0.2°	0.0°
NZ	C6	N1	C2	179.9°	180.0°
HZ	NZ	C6	N1	60.7°	180.0°
HZ	NZ	C6	C5	119.3°	0.3°
N1	C6	C5	C4	0.3°	0.3°
N1	C6	C5	N7	179.8°	179.7°
C6	N1	C2	N3	0.2°	0.0°
C6	N1	C2	HC2	179.8°	180.0°
C6	C5	C4	N7	180.0°	180.0°
C6	C5	N7	C8	179.9°	180.0°
C6	C5	N7	HN7	0.1°	0.0°
C5	C6	N1	C2	0.1°	0.3°
C6	C5	C4	N3	0.2°	0.0°
C6	C5	C4	N9	179.7°	180.0°
C4	C5	N7	C8	0.1°	0.0°
C4	C5	N7	HN7	179.8°	179.9°
C5	C4	N9	C8	0.4°	0.0°
C5	C4	N3	C2	0.0°	0.2°
C5	C4	N3	N9	179.4°	179.9°
C5	N7	C8	HN7	180.0°	180.0°
C5	N7	C8	N9	0.1°	0.0°
C5	N7	C8	H8	179.9°	180.0°
N7	C5	C4	N3	179.8°	180.0°
N7	C5	C4	N9	0.3°	0.0°
N7	C8	N9	H8	180.0°	180.0°
N7	C8	N9	C4	0.3°	0.0°
HN7	N7	C8	N9	179.9°	179.9°
HN7	N7	C8	H8	0.1°	0.0°
C8	N9	C4	N3	179.9°	179.9°
H8	C8	N9	C4	179.7°	180.0°
N1	C2	N3	HC2	180.0°	179.9°
N1	C2	N3	C4	0.2°	0.2°
C2	N3	C4	N9	179.4°	179.8°
HC2	C2	N3	C4	179.8°	179.8°

Definition date:	2007-04-26
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB