TNQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	doub	1.21Å	1.24Å
O3	C1	sing	1.34Å	1.26Å
C1	C2	sing	1.51Å	1.47Å
N1	C2	sing	1.47Å	1.28Å
N1	CH2	sing	1.40Å	1.40Å
O7	CZ2	sing	1.36Å	1.35Å
CH2	CZ2	doub	1.39Å	1.48Å	Aromatic
CH2	CZ3	sing	1.39Å	1.40Å	Aromatic
CZ2	CE2	sing	1.39Å	1.47Å	Aromatic
CZ3	CE3	doub	1.37Å	1.41Å	Aromatic
CE2	NE1	sing	1.38Å	1.34Å	Aromatic
CE2	CD2	doub	1.41Å	1.48Å	Aromatic
CE3	CD2	sing	1.40Å	1.39Å	Aromatic
NE1	CD1	sing	1.37Å	1.37Å	Aromatic
CD2	CG	sing	1.47Å	1.48Å	Aromatic
CD1	CG	doub	1.34Å	1.39Å	Aromatic
CG	CB	sing	1.51Å	1.52Å
CB	CA	sing	1.53Å	1.53Å
N	CA	sing	1.47Å	1.49Å
CA	C	sing	1.51Å	1.50Å
C	O	doub	1.21Å	1.26Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
CA	H4	sing	1.09Å	1.10Å
CB	H6	sing	1.09Å	1.10Å
CB	H7	sing	1.09Å	1.10Å
CD1	H8	sing	1.08Å	1.08Å
NE1	H9	sing	0.97Å	1.00Å
CE3	H10	sing	1.08Å	1.08Å
CZ3	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
N1	H14	sing	0.97Å	1.00Å
O3	H15	sing	0.97Å	0.95Å
O7	H16	sing	0.97Å	0.95Å
C	OXT	sing	1.34Å	1.34Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	O3	121.8°	120.0°
O2	C1	C2	113.3°	120.0°
O3	C1	C2	124.8°	120.0°
C1	O3	H15	109.5°	117.0°
C1	C2	N1	124.4°	109.5°
C1	C2	H12	105.6°	109.5°
C1	C2	H13	105.6°	109.5°
C2	N1	CH2	111.1°	120.0°
N1	C2	H12	105.6°	109.5°
N1	C2	H13	105.6°	109.4°
C2	N1	H14	109.0°	120.0°
N1	CH2	CZ2	117.9°	119.7°
N1	CH2	CZ3	121.8°	119.8°
CH2	N1	H14	109.1°	120.0°
O7	CZ2	CH2	121.7°	120.2°
O7	CZ2	CE2	120.4°	120.2°
CZ2	O7	H16	109.5°	114.0°
CZ2	CH2	CZ3	120.1°	120.5°
CH2	CZ2	CE2	118.0°	119.6°
CH2	CZ3	CE3	122.2°	120.5°
CH2	CZ3	H11	118.9°	119.8°
CZ2	CE2	NE1	133.7°	133.4°
CZ2	CE2	CD2	117.7°	119.4°
CZ3	CE3	CD2	120.4°	119.9°
CZ3	CE3	H10	119.8°	120.1°
CE3	CZ3	H11	118.9°	119.7°
NE1	CE2	CD2	108.6°	107.2°
CE2	NE1	CD1	109.4°	109.8°
CE2	NE1	H9	125.3°	125.1°
CE2	CD2	CE3	121.5°	120.0°
CE2	CD2	CG	105.1°	106.1°
CE3	CD2	CG	133.3°	133.9°
CD2	CE3	H10	119.8°	120.0°
NE1	CD1	CG	112.7°	109.9°
NE1	CD1	H8	123.7°	125.1°
CD1	NE1	H9	125.3°	125.1°
CD2	CG	CD1	104.1°	107.0°
CD2	CG	CB	129.4°	126.5°
CD1	CG	CB	126.4°	126.4°
CG	CD1	H8	123.6°	125.0°
CG	CB	CA	111.8°	109.4°
CG	CB	H6	108.9°	109.4°
CG	CB	H7	108.9°	109.5°
CB	CA	N	109.7°	109.5°
CB	CA	C	110.7°	109.5°
CB	CA	H4	108.9°	109.5°
CA	CB	H6	108.9°	109.4°
CA	CB	H7	108.9°	109.5°
N	CA	C	108.6°	109.5°
CA	N	H	109.5°	111.0°
CA	N	H2	109.5°	111.0°
N	CA	H4	109.6°	109.5°
CA	C	O	118.8°	120.0°
C	CA	H4	109.4°	109.5°
CA	C	OXT	117.3°	120.0°
O	C	OXT	123.9°	120.0°
H	N	H2	109.5°	111.0°
H6	CB	H7	109.4°	109.6°
H12	C2	H13	109.5°	109.5°
C	OXT	HXT	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	O3	C2	174.6°	180.0°
O2	C1	C2	N1	49.6°	0.0°
O2	C1	C2	H12	171.6°	120.0°
O2	C1	C2	H13	72.4°	120.0°
O2	C1	O3	H15	0.0°	0.1°
O3	C1	C2	N1	135.4°	180.0°
O3	C1	C2	H12	13.4°	60.0°
O3	C1	C2	H13	102.6°	60.0°
C1	C2	N1	H12	122.0°	120.1°
C1	C2	N1	H13	122.0°	120.0°
C1	C2	N1	CH2	174.9°	180.0°
C1	C2	H12	H13	113.3°	120.0°
C1	C2	N1	H14	54.7°	0.0°
C2	C1	O3	H15	174.6°	180.0°
C2	N1	CH2	H14	120.2°	180.0°
C2	N1	CH2	CZ2	126.6°	180.0°
C2	N1	CH2	CZ3	48.1°	0.3°
N1	C2	H12	H13	113.3°	119.9°
N1	CH2	CZ2	O7	4.1°	0.0°
N1	CH2	CZ2	CZ3	174.8°	179.7°
N1	CH2	CZ2	CE2	175.6°	180.0°
N1	CH2	CZ3	CE3	176.6°	179.9°
N1	CH2	CZ3	H11	3.5°	0.2°
CH2	N1	C2	H12	63.0°	59.9°
CH2	N1	C2	H13	52.9°	60.0°
O7	CZ2	CH2	CE2	179.7°	180.0°
O7	CZ2	CH2	CZ3	178.9°	179.7°
O7	CZ2	CE2	NE1	0.8°	0.1°
O7	CZ2	CE2	CD2	179.3°	180.0°
CZ2	CH2	CZ3	CE3	1.9°	0.4°
CH2	CZ2	CE2	NE1	179.6°	180.0°
CH2	CZ2	CE2	CD2	1.0°	0.0°
CZ2	CH2	CZ3	H11	178.1°	179.9°
CZ2	CH2	N1	H14	6.4°	0.0°
CH2	CZ2	O7	H16	180.0°	90.0°
CZ3	CH2	CZ2	CE2	0.8°	0.2°
CH2	CZ3	CE3	H11	180.0°	179.8°
CH2	CZ3	CE3	CD2	1.2°	0.2°
CH2	CZ3	CE3	H10	178.7°	179.7°
CZ3	CH2	N1	H14	168.3°	179.7°
CZ2	CE2	NE1	CD2	178.7°	180.0°
CZ2	CE2	CD2	CE3	1.7°	0.2°
CZ2	CE2	NE1	CD1	178.5°	180.0°
CZ2	CE2	CD2	CG	179.5°	179.8°
CZ2	CE2	NE1	H9	1.5°	0.2°
CE2	CZ2	O7	H16	0.3°	89.9°
CZ3	CE3	CD2	CE2	0.7°	0.1°
CZ3	CE3	CD2	H10	180.0°	179.9°
CZ3	CE3	CD2	CG	179.0°	180.0°
NE1	CE2	CD2	CE3	179.3°	179.9°
CE2	NE1	CD1	H9	180.0°	179.8°
NE1	CE2	CD2	CG	0.6°	0.1°
CE2	NE1	CD1	CG	1.0°	0.2°
CE2	NE1	CD1	H8	179.0°	179.9°
CE2	CD2	CE3	CG	178.3°	180.0°
CD2	CE2	NE1	CD1	0.2°	0.0°
CE2	CD2	CG	CD1	1.1°	0.2°
CE2	CD2	CG	CB	179.9°	180.0°
CD2	CE2	NE1	H9	179.8°	179.8°
CE2	CD2	CE3	H10	179.3°	180.0°
CE3	CD2	CG	CD1	179.6°	179.7°
CE3	CD2	CG	CB	1.6°	0.0°
CD2	CE3	CZ3	H11	178.8°	180.0°
NE1	CD1	CG	CD2	1.3°	0.3°
NE1	CD1	CG	H8	180.0°	179.9°
NE1	CD1	CG	CB	179.9°	180.0°
CD2	CG	CD1	CB	178.8°	179.8°
CD2	CG	CB	CA	109.5°	84.7°
CD2	CG	CB	H6	130.2°	35.2°
CD2	CG	CB	H7	10.9°	155.3°
CD2	CG	CD1	H8	178.7°	179.8°
CG	CD2	CE3	H10	1.0°	0.0°
CD1	CG	CB	CA	72.0°	95.0°
CD1	CG	CB	H6	48.4°	145.1°
CD1	CG	CB	H7	167.6°	25.0°
CG	CD1	NE1	H9	179.0°	180.0°
CG	CB	CA	H6	120.4°	119.9°
CG	CB	CA	H7	120.4°	120.0°
CG	CB	CA	N	55.3°	65.0°
CG	CB	CA	C	175.1°	175.0°
CG	CB	CA	H4	64.6°	55.0°
CG	CB	H6	H7	118.9°	120.1°
CB	CG	CD1	H8	0.1°	0.1°
CB	CA	N	C	121.1°	120.0°
CB	CA	N	H4	119.5°	120.0°
CB	CA	C	H4	120.1°	120.0°
CB	CA	C	O	8.4°	100.0°
CB	CA	N	H	180.0°	176.0°
CB	CA	N	H2	60.0°	60.0°
CA	CB	H6	H7	118.9°	120.0°
CB	CA	C	OXT	170.5°	80.0°
N	CA	C	H4	119.5°	120.0°
N	CA	C	O	128.8°	20.0°
CA	N	H	H2	120.0°	123.9°
N	CA	CB	H6	175.6°	54.9°
N	CA	CB	H7	65.1°	175.0°
N	CA	C	OXT	50.1°	160.0°
CA	C	O	OXT	178.8°	180.0°
C	CA	N	H	58.9°	64.0°
C	CA	N	H2	61.1°	60.0°
C	CA	CB	H6	64.6°	65.1°
C	CA	CB	H7	54.7°	55.0°
CA	C	OXT	HXT	178.9°	180.0°
O	C	CA	H4	111.7°	140.0°
O	C	OXT	HXT	0.0°	0.0°
H	N	CA	H4	60.5°	56.0°
H2	N	CA	H4	179.5°	180.0°
H4	CA	CB	H6	55.8°	174.9°
H4	CA	CB	H7	175.0°	65.0°
H4	CA	C	OXT	69.4°	40.0°
H8	CD1	NE1	H9	1.0°	0.1°
H10	CE3	CZ3	H11	1.2°	0.0°
H12	C2	N1	H14	176.7°	120.0°
H13	C2	N1	H14	67.3°	120.0°

Release date:	2019-01-16
Definition date:	2018-08-16
Last modified:	2019-01-11
Release status:	REL
Processing site:	RCSB
Derived from:	6EER