INI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.34Å	1.39Å	Aromatic
N1	C6	sing	1.36Å	1.39Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C2	O2	doub	1.22Å	1.25Å
C2	N3	sing	1.34Å	1.35Å	Aromatic
N3	C4	sing	1.35Å	1.38Å	Aromatic
N3	HN3	sing	0.97Å	1.02Å
C4	O4	doub	1.22Å	1.24Å
C4	C5	sing	1.48Å	1.52Å	Aromatic
C5	N5	sing	1.33Å	1.43Å
C5	C6	doub	1.42Å	1.42Å	Aromatic
N5	O51	sing	1.42Å	1.19Å
N5	O52	doub	1.22Å	1.22Å
C6	N7	sing	1.35Å	1.38Å
N7	C8	sing	1.46Å	1.52Å
N7	HN7	sing	0.97Å	1.02Å
C8	C9	sing	1.53Å	1.60Å
C8	H81	sing	1.09Å	1.12Å
C8	H82	sing	1.09Å	1.12Å
C9	O9	sing	1.43Å	1.42Å
C9	C10	sing	1.53Å	1.60Å
C9	H9	sing	1.09Å	1.12Å
O9	HO9	sing	0.97Å	0.95Å
C10	O10	sing	1.43Å	1.41Å
C10	C11	sing	1.53Å	1.66Å
C10	H10	sing	1.09Å	1.12Å
O10	HO1	sing	0.97Å	0.95Å
C11	O11	sing	1.43Å	1.44Å
C11	C12	sing	1.53Å	1.61Å
C11	H11	sing	1.09Å	1.11Å
O11	HO2	sing	0.97Å	0.95Å
C12	O12	sing	1.43Å	1.43Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.11Å
O12	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	125.6°	121.5°
C2	N1	HN1	106.5°	119.2°
N1	C2	O2	116.9°	118.7°
N1	C2	N3	116.4°	122.7°
C6	N1	HN1	106.5°	119.3°
N1	C6	C5	116.7°	118.7°
N1	C6	N7	116.9°	120.6°
O2	C2	N3	126.7°	118.6°
C2	N3	C4	124.9°	121.0°
C2	N3	HN3	116.4°	119.5°
C4	N3	HN3	118.6°	119.5°
N3	C4	O4	114.7°	120.7°
N3	C4	C5	117.2°	118.4°
O4	C4	C5	128.0°	120.9°
C4	C5	N5	116.9°	121.1°
C4	C5	C6	117.4°	117.7°
N5	C5	C6	124.6°	121.2°
C5	N5	O51	120.4°	120.0°
C5	N5	O52	118.4°	119.9°
C5	C6	N7	126.1°	120.7°
O51	N5	O52	121.2°	120.1°
C6	N7	C8	111.3°	120.0°
C6	N7	HN7	111.5°	120.0°
C8	N7	HN7	111.6°	120.0°
N7	C8	C9	113.5°	109.5°
N7	C8	H81	110.7°	109.5°
N7	C8	H82	110.7°	109.5°
C9	C8	H81	110.7°	109.4°
C9	C8	H82	110.8°	109.4°
C8	C9	O9	106.7°	109.5°
C8	C9	C10	127.0°	109.6°
C8	C9	H9	98.0°	109.4°
H81	C8	H82	99.5°	109.5°
O9	C9	C10	107.1°	109.5°
O9	C9	H9	121.8°	109.4°
C9	O9	HO9	106.7°	106.8°
C10	C9	H9	97.5°	109.5°
C9	C10	O10	110.3°	109.5°
C9	C10	C11	124.0°	109.6°
C9	C10	H10	98.1°	109.5°
O10	C10	C11	111.7°	109.5°
O10	C10	H10	115.0°	109.4°
C10	O10	HO1	110.3°	106.8°
C11	C10	H10	96.1°	109.4°
C10	C11	O11	94.7°	109.5°
C10	C11	C12	129.7°	109.6°
C10	C11	H11	105.1°	109.4°
O11	C11	C12	101.5°	109.5°
O11	C11	H11	131.8°	109.4°
C11	O11	HO2	94.7°	106.8°
C12	C11	H11	98.7°	109.5°
C11	C12	O12	104.7°	109.5°
C11	C12	H121	114.0°	109.5°
C11	C12	H122	114.0°	109.4°
O12	C12	H121	114.0°	109.5°
O12	C12	H122	114.0°	109.5°
C12	O12	HO3	104.7°	106.9°
H121	C12	H122	96.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	HN1	125.2°	179.4°
N1	C2	O2	N3	179.5°	179.8°
N1	C2	N3	C4	0.9°	0.2°
N1	C2	N3	HN3	179.1°	179.7°
C2	N1	C6	C5	16.7°	0.6°
C2	N1	C6	N7	157.6°	179.7°
C6	N1	C2	O2	169.0°	179.7°
C6	N1	C2	N3	10.6°	0.6°
N1	C6	C5	C4	12.7°	0.3°
N1	C6	C5	N5	179.9°	179.7°
N1	C6	C5	N7	173.6°	179.6°
N1	C6	N7	C8	96.7°	5.8°
N1	C6	N7	HN7	28.6°	174.3°
HN1	N1	C2	O2	65.8°	0.3°
HN1	N1	C2	N3	114.6°	179.9°
HN1	N1	C6	C5	108.6°	180.0°
HN1	N1	C6	N7	77.2°	0.4°
O2	C2	N3	C4	178.6°	180.0°
O2	C2	N3	HN3	1.4°	0.0°
C2	N3	C4	HN3	180.0°	179.9°
C2	N3	C4	O4	178.5°	180.0°
C2	N3	C4	C5	1.6°	0.1°
N3	C4	O4	C5	179.9°	180.0°
N3	C4	C5	N5	172.7°	179.9°
N3	C4	C5	C6	4.5°	0.0°
HN3	N3	C4	O4	1.4°	0.0°
HN3	N3	C4	C5	178.4°	180.0°
O4	C4	C5	N5	7.1°	0.1°
O4	C4	C5	C6	175.3°	180.0°
C4	C5	N5	C6	167.2°	179.9°
C4	C5	N5	O51	5.8°	5.7°
C4	C5	N5	O52	173.1°	174.3°
C4	C5	C6	N7	160.9°	180.0°
C5	N5	O51	O52	178.9°	180.0°
N5	C5	C6	N7	6.3°	0.1°
C6	C5	N5	O51	161.4°	174.2°
C6	C5	N5	O52	19.6°	5.8°
C5	C6	N7	C8	89.6°	174.6°
C5	C6	N7	HN7	145.0°	5.3°
C6	N7	C8	HN7	125.3°	179.9°
C6	N7	C8	C9	99.0°	180.0°
C6	N7	C8	H81	26.3°	60.1°
C6	N7	C8	H82	135.7°	60.0°
N7	C8	C9	H81	125.3°	120.1°
N7	C8	C9	H82	125.3°	120.0°
N7	C8	H81	H82	116.5°	120.0°
N7	C8	C9	O9	54.9°	59.9°
N7	C8	C9	C10	72.8°	180.0°
N7	C8	C9	H9	178.5°	59.9°
HN7	N7	C8	C9	26.3°	0.0°
HN7	N7	C8	H81	151.5°	120.0°
HN7	N7	C8	H82	99.1°	120.0°
C9	C8	H81	H82	116.6°	119.9°
C8	C9	O9	C10	138.6°	120.1°
C8	C9	O9	H9	110.9°	119.9°
C8	C9	C10	H9	105.9°	120.0°
C8	C9	O9	HO9	180.0°	60.1°
C8	C9	C10	O10	69.8°	60.0°
C8	C9	C10	C11	66.6°	NaN°
C8	C9	C10	H10	169.7°	60.0°
H81	C8	C9	O9	70.4°	60.1°
H81	C8	C9	C10	162.0°	60.0°
H81	C8	C9	H9	56.3°	180.0°
H82	C8	C9	O9	179.8°	180.0°
H82	C8	C9	C10	52.5°	60.0°
H82	C8	C9	H9	53.2°	60.1°
O9	C9	C10	H9	126.6°	120.0°
O9	C9	C10	O10	57.7°	180.0°
O9	C9	C10	C11	165.9°	60.0°
O9	C9	C10	H10	62.8°	60.0°
C10	C9	O9	HO9	41.4°	60.0°
C9	C10	O10	C11	142.0°	120.1°
C9	C10	O10	H10	109.8°	120.0°
C9	C10	C11	H10	104.1°	120.0°
C9	C10	O10	HO1	180.0°	60.0°
C9	C10	C11	O11	0.6°	59.9°
C9	C10	C11	C12	108.6°	180.0°
C9	C10	C11	H11	136.2°	60.0°
H9	C9	O9	HO9	69.1°	179.9°
H9	C9	C10	O10	175.7°	60.0°
H9	C9	C10	C11	39.3°	60.0°
H9	C9	C10	H10	63.7°	NaN°
O10	C10	C11	H10	120.0°	119.9°
O10	C10	C11	O11	135.4°	180.0°
O10	C10	C11	C12	115.5°	60.0°
O10	C10	C11	H11	0.3°	60.1°
C11	C10	O10	HO1	37.9°	60.1°
C10	C11	O11	C12	132.1°	120.1°
C10	C11	O11	H11	115.0°	119.9°
C10	C11	C12	H11	117.9°	120.0°
C10	C11	O11	HO2	180.0°	60.1°
C10	C11	C12	O12	16.0°	180.0°
C10	C11	C12	H121	109.3°	59.9°
C10	C11	C12	H122	141.3°	60.0°
H10	C10	O10	HO1	70.3°	179.9°
H10	C10	C11	O11	104.6°	60.1°
H10	C10	C11	C12	4.6°	59.9°
H10	C10	C11	H11	119.8°	180.0°
O11	C11	C12	H11	136.0°	119.9°
O11	C11	C12	O12	122.1°	60.0°
O11	C11	C12	H121	3.2°	60.1°
O11	C11	C12	H122	112.6°	180.0°
C12	C11	O11	HO2	47.9°	60.0°
C11	C12	O12	H121	125.2°	120.1°
C11	C12	O12	H122	125.3°	120.0°
C11	C12	H121	H122	119.9°	119.9°
C11	C12	O12	HO3	180.0°	180.0°
H11	C11	O11	HO2	64.9°	179.9°
H11	C11	C12	O12	101.9°	60.0°
H11	C11	C12	H121	132.8°	179.9°
H11	C11	C12	H122	23.4°	60.0°
O12	C12	H121	H122	119.9°	120.0°
H121	C12	O12	HO3	54.7°	60.0°
H122	C12	O12	HO3	54.7°	60.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1RVV