NNR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C6	N1	sing	1.32Å	1.41Å	Aromatic
C4	C3	doub	1.40Å	1.39Å	Aromatic
O2R	C2R	sing	1.43Å	1.48Å
N1	C1R	sing	1.46Å	1.50Å
N1	C2	doub	1.32Å	1.41Å	Aromatic
C3	C2	sing	1.40Å	1.39Å	Aromatic
C3	C7	sing	1.48Å	1.54Å
C1R	C2R	sing	1.55Å	1.54Å
C1R	O4R	sing	1.44Å	1.46Å
C2R	C3R	sing	1.55Å	1.54Å
C7	O7	doub	1.22Å	1.22Å
C7	N7	sing	1.35Å	1.33Å
O3R	C3R	sing	1.43Å	1.42Å
O4R	C4R	sing	1.44Å	1.46Å
C3R	C4R	sing	1.54Å	1.56Å
C4R	C5R	sing	1.53Å	1.57Å
C5R	O5R	sing	1.43Å	1.41Å
O2R	HO2R	sing	0.97Å	0.95Å
C2R	H2R	sing	1.09Å	1.10Å
C3R	H3R	sing	1.09Å	1.10Å
O3R	HO3R	sing	0.97Å	0.95Å
C4R	H4R	sing	1.09Å	1.10Å
C5R	H5R1	sing	1.09Å	1.10Å
C5R	H5R2	sing	1.09Å	1.10Å
O5R	HO5R	sing	0.97Å	0.95Å
C1R	H1R	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N7	HN71	sing	0.97Å	1.00Å
N7	HN72	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C4	120.4°	119.3°
C5	C6	N1	119.3°	121.1°
C5	C6	H6	120.3°	119.5°
C6	C5	H5	119.8°	120.3°
C5	C4	C3	120.7°	118.2°
C4	C5	H5	119.8°	120.3°
C5	C4	H4	119.6°	120.9°
C6	N1	C1R	120.3°	119.1°
C6	N1	C2	119.5°	121.9°
N1	C6	H6	120.3°	119.5°
C4	C3	C2	119.8°	118.9°
C4	C3	C7	120.1°	120.5°
C3	C4	H4	119.6°	120.9°
O2R	C2R	C1R	111.5°	110.9°
O2R	C2R	C3R	113.5°	110.9°
C2R	O2R	HO2R	109.5°	114.0°
O2R	C2R	H2R	103.2°	110.8°
C1R	N1	C2	120.2°	119.1°
N1	C1R	C2R	107.8°	110.6°
N1	C1R	O4R	110.5°	110.6°
N1	C1R	H1R	108.4°	110.7°
N1	C2	C3	120.2°	120.5°
N1	C2	H2	119.9°	119.7°
C2	C3	C7	120.0°	120.5°
C3	C2	H2	119.9°	119.8°
C3	C7	O7	120.0°	120.0°
C3	C7	N7	116.4°	120.0°
C2R	C1R	O4R	104.5°	103.5°
C1R	C2R	C3R	102.0°	102.1°
C1R	C2R	H2R	114.5°	110.9°
C2R	C1R	H1R	114.1°	110.6°
C1R	O4R	C4R	101.7°	107.0°
O4R	C1R	H1R	111.5°	110.6°
C2R	C3R	O3R	111.3°	110.5°
C2R	C3R	C4R	104.4°	104.2°
C3R	C2R	H2R	112.5°	110.9°
C2R	C3R	H3R	111.8°	110.5°
O7	C7	N7	123.7°	120.0°
C7	N7	HN71	109.6°	120.0°
C7	N7	HN72	125.2°	120.1°
O3R	C3R	C4R	109.9°	110.5°
O3R	C3R	H3R	106.5°	110.5°
C3R	O3R	HO3R	109.5°	114.0°
O4R	C4R	C3R	105.9°	107.3°
O4R	C4R	C5R	110.6°	109.9°
O4R	C4R	H4R	112.1°	110.0°
C3R	C4R	C5R	112.3°	109.9°
C4R	C3R	H3R	113.2°	110.5°
C3R	C4R	H4R	110.4°	109.9°
C4R	C5R	O5R	109.0°	109.5°
C5R	C4R	H4R	105.7°	109.9°
C4R	C5R	H5R1	109.6°	109.5°
C4R	C5R	H5R2	109.8°	109.4°
O5R	C5R	H5R1	109.6°	109.5°
O5R	C5R	H5R2	109.8°	109.5°
C5R	O5R	HO5R	109.5°	114.0°
H5R1	C5R	H5R2	109.1°	109.5°
HN71	N7	HN72	125.2°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C4	H5	180.0°	180.0°
C5	C6	N1	H6	180.0°	179.9°
C6	C5	C4	C3	0.1°	0.2°
C5	C6	N1	C1R	179.8°	180.0°
C5	C6	N1	C2	1.8°	0.3°
C6	C5	C4	H4	179.9°	180.0°
C4	C5	C6	N1	0.9°	0.0°
C5	C4	C3	H4	180.0°	179.8°
C5	C4	C3	C2	0.2°	0.1°
C5	C4	C3	C7	179.6°	180.0°
C4	C5	C6	H6	179.1°	180.0°
C6	N1	C1R	C2	178.1°	179.7°
C6	N1	C2	C3	1.9°	0.3°
C6	N1	C1R	C2R	70.3°	80.3°
C6	N1	C1R	O4R	176.1°	33.8°
C6	N1	C1R	H1R	53.6°	156.7°
C6	N1	C2	H2	178.1°	179.7°
N1	C6	C5	H5	179.1°	180.0°
C4	C3	C2	N1	1.1°	0.1°
C4	C3	C2	C7	179.3°	179.9°
C4	C3	C7	O7	32.4°	180.0°
C4	C3	C7	N7	149.1°	0.0°
C4	C3	C2	H2	178.9°	179.9°
C3	C4	C5	H5	179.9°	179.8°
O2R	C2R	C1R	N1	83.9°	86.3°
O2R	C2R	C1R	C3R	121.5°	118.2°
O2R	C2R	C1R	H2R	116.7°	123.5°
O2R	C2R	C1R	O4R	158.5°	155.2°
O2R	C2R	C3R	H2R	116.7°	123.5°
O2R	C2R	C3R	O3R	14.4°	20.4°
O2R	C2R	C3R	C4R	132.8°	139.1°
O2R	C2R	C3R	H3R	104.5°	102.2°
O2R	C2R	C1R	H1R	36.5°	36.7°
C1R	N1	C2	C3	179.9°	180.0°
N1	C1R	C2R	O4R	117.6°	118.5°
N1	C1R	C2R	H1R	120.4°	123.0°
N1	C1R	O4R	H1R	120.6°	123.0°
N1	C1R	C2R	C3R	154.6°	155.5°
N1	C1R	O4R	C4R	163.1°	158.6°
N1	C1R	C2R	H2R	32.8°	37.3°
C1R	N1	C2	H2	0.1°	0.0°
C1R	N1	C6	H6	0.2°	0.1°
N1	C2	C3	H2	180.0°	180.0°
N1	C2	C3	C7	179.6°	179.8°
C2	N1	C1R	C2R	107.8°	100.0°
C2	N1	C1R	O4R	5.8°	145.9°
C2	N1	C1R	H1R	128.3°	23.0°
C2	N1	C6	H6	178.2°	179.8°
C2	C3	C7	O7	146.9°	0.2°
C2	C3	C7	N7	31.5°	179.8°
C2	C3	C4	H4	179.8°	180.0°
C3	C7	O7	N7	178.3°	180.0°
C7	C3	C2	H2	0.4°	0.2°
C7	C3	C4	H4	0.5°	0.2°
C3	C7	N7	HN71	0.7°	0.0°
C3	C7	N7	HN72	179.3°	179.9°
C2R	C1R	O4R	H1R	123.7°	118.5°
C1R	C2R	C3R	H2R	123.2°	118.2°
C1R	C2R	C3R	O3R	105.7°	97.8°
C2R	C1R	O4R	C4R	47.4°	40.1°
C1R	C2R	C3R	C4R	12.7°	20.9°
C1R	C2R	O2R	HO2R	4.2°	174.2°
C1R	C2R	C3R	H3R	135.4°	139.6°
O4R	C1R	C2R	C3R	37.0°	37.0°
C1R	O4R	C4R	C3R	38.4°	26.5°
C1R	O4R	C4R	C5R	160.3°	145.9°
O4R	C1R	C2R	H2R	84.8°	81.2°
C1R	O4R	C4R	H4R	82.0°	93.0°
C2R	C3R	O3R	C4R	115.1°	114.8°
C2R	C3R	O3R	H3R	122.0°	122.6°
C2R	C3R	C4R	O4R	15.3°	2.0°
C2R	C3R	C4R	H3R	121.7°	118.7°
C2R	C3R	C4R	C5R	136.1°	121.5°
C3R	C2R	O2R	HO2R	118.7°	61.4°
C2R	C3R	O3R	HO3R	171.2°	180.0°
C2R	C3R	C4R	H4R	106.2°	117.5°
C3R	C2R	C1R	H1R	85.0°	81.5°
O7	C7	N7	HN71	179.1°	180.0°
O7	C7	N7	HN72	0.9°	0.0°
C7	N7	HN71	HN72	180.0°	179.9°
O3R	C3R	C4R	O4R	134.7°	120.7°
O3R	C3R	C4R	H3R	118.9°	122.6°
O3R	C3R	C4R	C5R	104.5°	119.8°
O3R	C3R	C2R	H2R	131.1°	143.9°
O3R	C3R	C4R	H4R	13.2°	1.2°
O4R	C4R	C3R	C5R	120.8°	119.4°
O4R	C4R	C3R	H4R	121.5°	119.6°
O4R	C4R	C5R	H4R	121.5°	121.2°
O4R	C4R	C5R	O5R	20.6°	67.2°
O4R	C4R	C3R	H3R	106.4°	116.7°
O4R	C4R	C5R	H5R1	140.7°	172.8°
O4R	C4R	C5R	H5R2	99.6°	52.8°
C4R	O4R	C1R	H1R	76.3°	78.5°
C3R	C4R	C5R	H4R	120.4°	121.0°
C3R	C4R	C5R	O5R	138.7°	175.0°
C4R	C3R	C2R	H2R	110.4°	97.4°
C4R	C3R	O3R	HO3R	73.7°	65.2°
C3R	C4R	C5R	H5R1	101.3°	55.0°
C3R	C4R	C5R	H5R2	18.5°	65.0°
C4R	C5R	O5R	H5R1	120.0°	120.0°
C4R	C5R	O5R	H5R2	120.2°	119.9°
C5R	C4R	C3R	H3R	14.4°	2.8°
C4R	C5R	H5R1	H5R2	120.2°	120.0°
C4R	C5R	O5R	HO5R	160.7°	180.0°
O5R	C5R	C4R	H4R	100.9°	54.0°
O5R	C5R	H5R1	H5R2	120.2°	120.0°
HO2R	O2R	C2R	H2R	119.2°	62.2°
H2R	C2R	C3R	H3R	12.2°	21.4°
H2R	C2R	C1R	H1R	153.2°	160.3°
H3R	C3R	O3R	HO3R	49.2°	57.4°
H3R	C3R	C4R	H4R	132.0°	123.7°
H4R	C4R	C5R	H5R1	19.2°	66.0°
H4R	C4R	C5R	H5R2	138.9°	174.0°
H5R1	C5R	O5R	HO5R	79.3°	60.0°
H5R2	C5R	O5R	HO5R	40.5°	60.1°
H6	C6	C5	H5	0.9°	0.1°
H5	C5	C4	H4	0.1°	0.1°

Definition date:	2007-08-06
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	2QT0