BG4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.50Å	1.53Å
C1	O1	sing	1.36Å	1.24Å
C1	O3	doub	1.22Å	126.52Å
C2	C3	sing	1.53Å	1.52Å
C2	N1	sing	1.47Å	1.53Å
C2	H2	sing	1.09Å	1.11Å
C3	C4	sing	1.53Å	1.54Å
C3	C6	sing	1.52Å	1.44Å
C3	H3	sing	1.10Å	1.12Å
C4	C5	sing	1.52Å	1.53Å
C4	H41	sing	1.10Å	1.11Å
C4	H42	sing	1.10Å	1.12Å
C5	N1	sing	1.46Å	1.52Å
C5	N2	sing	1.46Å	1.44Å
C5	H5	sing	1.09Å	1.12Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
C6	H63	sing	1.09Å	1.11Å
N1	HN1	sing	1.02Å	1.02Å
O1	HO1	sing	0.98Å	0.95Å
N2	O2	sing	1.45Å	1.47Å
N2	C7	sing	1.46Å	1.46Å
O2	HO2	sing	0.97Å	0.95Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.12Å
C7	H73	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	119.2°	110.7°
C2	C1	O3	86.8°	125.1°
C1	C2	C3	112.0°	111.9°
C1	C2	N1	113.2°	108.2°
C1	C2	H2	104.0°	108.0°
O1	C1	O3	90.0°	124.3°
C1	O1	HO1	119.2°	111.9°
C3	C2	N1	105.8°	106.6°
C3	C2	H2	111.5°	112.5°
C2	C3	C4	104.8°	103.4°
C2	C3	C6	105.8°	113.2°
C2	C3	H3	116.0°	110.6°
N1	C2	H2	110.4°	109.5°
C2	N1	C5	108.6°	108.7°
C2	N1	HN1	112.5°	112.9°
C4	C3	C6	113.1°	112.7°
C4	C3	H3	109.1°	109.0°
C3	C4	C5	106.4°	103.4°
C3	C4	H41	113.4°	110.5°
C3	C4	H42	113.4°	112.0°
C6	C3	H3	108.1°	107.8°
C3	C6	H61	113.6°	110.6°
C3	C6	H62	105.8°	110.6°
C3	C6	H63	113.6°	110.5°
C5	C4	H41	113.4°	110.0°
C5	C4	H42	113.4°	113.3°
C4	C5	N1	105.6°	103.0°
C4	C5	N2	110.6°	111.9°
C4	C5	H5	111.1°	111.3°
H41	C4	H42	97.1°	107.6°
N1	C5	N2	108.8°	110.9°
N1	C5	H5	112.8°	110.7°
C5	N1	HN1	112.6°	111.0°
N2	C5	H5	108.0°	109.0°
C5	N2	O2	122.0°	104.7°
C5	N2	C7	109.2°	111.3°
H61	C6	H62	113.6°	108.4°
H61	C6	H63	96.9°	108.3°
H62	C6	H63	113.6°	108.4°
O2	N2	C7	106.8°	104.4°
N2	O2	HO2	122.0°	99.6°
N2	C7	H71	112.3°	110.1°
N2	C7	H72	109.2°	110.2°
N2	C7	H73	112.3°	110.2°
H71	C7	H72	112.3°	108.8°
H71	C7	H73	98.2°	108.8°
H72	C7	H73	112.3°	108.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O3	86.3°	179.9°
C1	C2	C3	N1	123.8°	118.1°
C1	C2	C3	H2	116.1°	121.9°
C1	C2	N1	H2	116.1°	117.5°
C1	C2	C3	C4	97.3°	132.9°
C1	C2	C3	C6	143.0°	104.8°
C1	C2	C3	H3	23.1°	16.3°
C1	C2	N1	C5	109.9°	110.9°
C1	C2	N1	HN1	124.9°	12.7°
C2	C1	O1	HO1	180.0°	179.9°
O1	C1	C2	C3	93.2°	64.5°
O1	C1	C2	N1	147.2°	178.4°
O1	C1	C2	H2	27.3°	59.9°
O3	C1	C2	C3	178.6°	115.7°
O3	C1	C2	N1	59.0°	1.5°
O3	C1	C2	H2	60.8°	120.0°
O3	C1	O1	HO1	93.7°	0.0°
C3	C2	N1	H2	120.8°	122.0°
C2	C3	C4	C6	114.8°	122.6°
C2	C3	C4	H3	124.8°	117.7°
C2	C3	C6	H3	124.9°	122.7°
C2	C3	C4	C5	30.3°	32.7°
C2	C3	C4	H41	95.0°	85.0°
C2	C3	C4	H42	155.6°	155.0°
C3	C2	N1	C5	13.2°	9.6°
C2	C3	C6	H61	54.7°	180.0°
C2	C3	C6	H62	180.0°	60.0°
C2	C3	C6	H63	54.7°	60.0°
C3	C2	N1	HN1	112.1°	133.3°
N1	C2	C3	C4	26.5°	14.8°
N1	C2	C3	C6	93.2°	137.1°
N1	C2	C3	H3	146.9°	101.8°
C2	N1	C5	C4	5.5°	30.2°
C2	N1	C5	HN1	125.3°	124.8°
C2	N1	C5	N2	124.2°	89.6°
C2	N1	C5	H5	116.0°	149.2°
H2	C2	C3	C4	146.6°	105.3°
H2	C2	C3	C6	26.9°	17.0°
H2	C2	C3	H3	93.0°	138.1°
H2	C2	N1	C5	134.1°	131.6°
H2	C2	N1	HN1	8.8°	104.8°
C4	C3	C6	H3	121.0°	120.4°
C3	C4	C5	H41	125.3°	118.0°
C3	C4	C5	H42	125.3°	121.5°
C3	C4	H41	H42	119.3°	122.6°
C3	C4	C5	N1	22.0°	38.7°
C3	C4	C5	N2	139.6°	80.4°
C3	C4	C5	H5	100.5°	157.4°
C4	C3	C6	H61	168.9°	63.1°
C4	C3	C6	H62	65.8°	56.9°
C4	C3	C6	H63	59.4°	177.0°
C6	C3	C4	C5	84.5°	155.2°
C6	C3	C4	H41	150.3°	37.5°
C6	C3	C4	H42	40.8°	82.4°
C3	C6	H61	H62	121.0°	121.4°
C3	C6	H61	H63	119.5°	121.3°
C3	C6	H62	H63	125.2°	121.3°
H3	C3	C4	C5	155.1°	85.0°
H3	C3	C4	H41	29.9°	157.3°
H3	C3	C4	H42	79.6°	37.3°
H3	C3	C6	H61	70.2°	57.3°
H3	C3	C6	H62	55.1°	177.3°
H3	C3	C6	H63	179.6°	62.6°
C5	C4	H41	H42	119.3°	123.9°
C4	C5	N1	N2	118.7°	119.8°
C4	C5	N1	H5	121.5°	119.0°
C4	C5	N2	H5	121.7°	123.5°
C4	C5	N1	HN1	130.7°	154.9°
C4	C5	N2	O2	68.9°	172.3°
C4	C5	N2	C7	165.7°	60.0°
H41	C4	C5	N1	103.3°	79.3°
H41	C4	C5	N2	14.3°	161.6°
H41	C4	C5	H5	134.2°	39.3°
H42	C4	C5	N1	147.3°	160.2°
H42	C4	C5	N2	95.1°	41.1°
H42	C4	C5	H5	24.7°	81.2°
N1	C5	N2	H5	122.7°	122.1°
N1	C5	N2	O2	46.7°	73.4°
N1	C5	N2	C7	78.7°	174.4°
N2	C5	N1	HN1	110.5°	35.1°
C5	N2	O2	C7	126.4°	117.0°
C5	N2	O2	HO2	180.0°	121.6°
C5	N2	C7	H71	54.8°	149.6°
C5	N2	C7	H72	180.0°	90.4°
C5	N2	C7	H73	54.8°	29.5°
H5	C5	N1	HN1	9.3°	86.0°
H5	C5	N2	O2	169.4°	48.8°
H5	C5	N2	C7	44.0°	63.5°
H61	C6	H62	H63	109.5°	117.3°
O2	N2	C7	H71	171.5°	37.1°
O2	N2	C7	H72	46.3°	157.1°
O2	N2	C7	H73	79.0°	82.9°
C7	N2	O2	HO2	53.6°	121.3°
N2	C7	H71	H72	123.5°	120.8°
N2	C7	H71	H73	118.2°	120.9°
N2	C7	H72	H73	125.2°	120.9°
H71	C7	H72	H73	109.5°	118.3°

Definition date:	2004-07-14
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1TV3