IEO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N01	C01	sing	1.35Å	1.34Å
C01	O01	doub	1.22Å	1.25Å
C01	C02	sing	1.47Å	1.50Å
C02	C03	sing	1.40Å	1.40Å	Aromatic
C02	C14	doub	1.41Å	1.41Å	Aromatic
C03	C04	doub	1.38Å	1.38Å	Aromatic
C04	C05	sing	1.39Å	1.39Å	Aromatic
C05	O1	sing	1.36Å	1.38Å
C05	C11	doub	1.40Å	1.42Å	Aromatic
O1	C06	sing	1.43Å	1.46Å
C06	C07	sing	1.53Å	1.52Å
C06	C10	sing	1.53Å	1.52Å
C07	C08	sing	1.53Å	1.52Å
C08	N02	sing	1.47Å	1.47Å
N02	C09	sing	1.47Å	1.50Å
C09	C10	sing	1.53Å	1.53Å
C11	C12	sing	1.48Å	1.44Å	Aromatic
C11	C14	sing	1.40Å	1.41Å	Aromatic
C12	C13	doub	1.36Å	1.34Å	Aromatic
C12	C1	sing	1.43Å	1.44Å
C13	N03	sing	1.36Å	1.37Å	Aromatic
N03	C14	sing	1.37Å	1.38Å	Aromatic
C1	N1	trip	1.14Å	1.14Å
N01	H011	sing	0.97Å	1.00Å
N01	H012	sing	0.97Å	1.00Å
C03	H03	sing	1.08Å	1.08Å
C04	H04	sing	1.08Å	1.08Å
C06	H06	sing	1.09Å	1.10Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C08	H082	sing	1.09Å	1.10Å
N02	H02	sing	1.01Å	1.00Å
C09	H091	sing	1.09Å	1.10Å
C09	H092	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
N03	HA	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N01	C01	O01	122.8°	120.0°
N01	C01	C02	117.7°	120.0°
C01	N01	H011	120.0°	120.0°
C01	N01	H012	120.0°	120.0°
O01	C01	C02	119.4°	120.0°
C01	C02	C03	121.7°	120.2°
C01	C02	C14	118.5°	120.2°
C03	C02	C14	119.3°	119.7°
C02	C03	C04	120.6°	120.6°
C02	C03	H03	119.7°	119.7°
C02	C14	C11	120.8°	119.2°
C02	C14	N03	130.9°	133.1°
C03	C04	C05	120.2°	120.4°
C04	C03	H03	119.7°	119.7°
C03	C04	H04	119.9°	119.8°
C04	C05	O1	124.4°	120.0°
C04	C05	C11	120.9°	119.9°
C05	C04	H04	119.9°	119.8°
O1	C05	C11	114.7°	120.1°
C05	O1	C06	121.0°	117.0°
C05	C11	C12	136.8°	133.9°
C05	C11	C14	118.0°	120.2°
O1	C06	C07	110.6°	109.5°
O1	C06	C10	104.6°	109.5°
O1	C06	H06	110.6°	109.5°
C07	C06	C10	111.2°	109.2°
C06	C07	C08	114.6°	109.3°
C07	C06	H06	109.9°	109.5°
C06	C07	H071	108.1°	109.5°
C06	C07	H072	108.2°	109.5°
C06	C10	C09	111.6°	109.2°
C10	C06	H06	109.9°	109.6°
C06	C10	H101	109.0°	109.5°
C06	C10	H102	108.9°	109.5°
C07	C08	N02	110.3°	109.5°
C08	C07	H071	108.2°	109.5°
C08	C07	H072	108.1°	109.5°
C07	C08	H081	109.3°	109.4°
C07	C08	H082	109.3°	109.5°
C08	N02	C09	112.2°	111.2°
N02	C08	H081	109.3°	109.5°
N02	C08	H082	109.2°	109.5°
C08	N02	H02	108.8°	111.0°
N02	C09	C10	110.4°	109.5°
C09	N02	H02	108.8°	111.0°
N02	C09	H091	109.2°	109.5°
N02	C09	H092	109.2°	109.5°
C09	C10	H101	108.9°	109.5°
C09	C10	H102	109.0°	109.5°
C10	C09	H091	109.2°	109.5°
C10	C09	H092	109.2°	109.4°
C12	C11	C14	105.1°	105.9°
C11	C12	C13	108.3°	106.4°
C11	C12	C1	127.2°	126.8°
C11	C14	N03	108.3°	107.6°
C13	C12	C1	124.5°	126.8°
C12	C13	N03	109.6°	109.7°
C12	C13	H13	125.2°	125.2°
C12	C1	N1	177.5°	179.9°
C13	N03	C14	108.6°	110.4°
N03	C13	H13	125.2°	125.2°
C13	N03	HA	125.7°	124.8°
C14	N03	HA	125.7°	124.8°
H011	N01	H012	120.0°	120.0°
H071	C07	H072	109.5°	109.5°
H101	C10	H102	109.4°	109.6°
H081	C08	H082	109.5°	109.5°
H091	C09	H092	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N01	C01	O01	C02	176.3°	180.0°
N01	C01	C02	C03	1.7°	0.0°
N01	C01	C02	C14	173.5°	179.7°
C01	N01	H011	H012	179.9°	179.8°
O01	C01	C02	C03	174.8°	180.0°
O01	C01	C02	C14	3.0°	0.3°
O01	C01	N01	H011	0.0°	0.0°
O01	C01	N01	H012	180.0°	179.8°
C01	C02	C03	C14	171.7°	179.7°
C01	C02	C03	C04	177.6°	180.0°
C01	C02	C14	C11	174.7°	179.7°
C01	C02	C14	N03	1.6°	0.7°
C02	C01	N01	H011	176.3°	180.0°
C02	C01	N01	H012	3.6°	0.2°
C01	C02	C03	H03	2.4°	0.0°
C02	C03	C04	H03	180.0°	180.0°
C02	C03	C04	C05	5.9°	0.0°
C03	C02	C14	C11	2.7°	0.6°
C03	C02	C14	N03	173.6°	179.6°
C02	C03	C04	H04	174.1°	180.0°
C14	C02	C03	C04	5.9°	0.3°
C02	C14	C11	C05	0.3°	0.6°
C02	C14	C11	C12	178.1°	179.6°
C02	C14	C11	N03	177.1°	179.3°
C02	C14	N03	C13	177.4°	179.5°
C14	C02	C03	H03	174.1°	179.7°
C02	C14	N03	HA	2.7°	0.7°
C03	C04	C05	H04	180.0°	180.0°
C03	C04	C05	O1	176.4°	180.0°
C03	C04	C05	C11	2.8°	0.0°
C04	C05	O1	C11	179.3°	180.0°
C04	C05	O1	C06	2.6°	5.5°
C04	C05	C11	C12	177.4°	180.0°
C04	C05	C11	C14	0.3°	0.3°
C05	C04	C03	H03	174.1°	180.0°
C05	O1	C06	C07	60.2°	155.2°
C05	O1	C06	C10	180.0°	85.1°
O1	C05	C11	C12	1.9°	0.0°
O1	C05	C11	C14	179.6°	179.7°
O1	C05	C04	H04	3.6°	0.0°
C05	O1	C06	H06	61.8°	35.0°
C11	C05	O1	C06	178.1°	174.6°
C05	C11	C12	C14	177.9°	179.7°
C05	C11	C12	C13	177.0°	180.0°
C05	C11	C12	C1	1.4°	0.1°
C05	C11	C14	N03	177.4°	179.8°
C11	C05	C04	H04	177.2°	179.9°
O1	C06	C07	C10	115.7°	119.9°
O1	C06	C07	H06	122.4°	120.1°
O1	C06	C10	H06	118.8°	120.1°
O1	C06	C07	C08	57.2°	177.6°
O1	C06	C10	C09	91.7°	177.6°
O1	C06	C07	H071	177.9°	62.4°
O1	C06	C07	H072	63.6°	57.6°
O1	C06	C10	H101	28.7°	57.6°
O1	C06	C10	H102	148.0°	62.5°
C07	C06	C10	H06	121.9°	120.0°
C06	C07	C08	H071	120.7°	120.0°
C06	C07	C08	H072	120.8°	119.9°
C06	C07	C08	N02	23.8°	59.2°
C07	C06	C10	C09	27.7°	57.7°
C06	C07	H071	H072	117.7°	120.1°
C07	C06	C10	H101	148.0°	62.3°
C07	C06	C10	H102	92.7°	177.6°
C06	C07	C08	H081	144.0°	60.8°
C06	C07	C08	H082	96.3°	179.2°
C10	C06	C07	C08	58.5°	57.7°
C06	C10	C09	N02	30.8°	59.2°
C06	C10	C09	H101	120.3°	119.9°
C06	C10	C09	H102	120.3°	119.9°
C10	C06	C07	H071	62.2°	177.6°
C10	C06	C07	H072	179.3°	62.3°
C06	C10	H101	H102	119.0°	120.1°
C06	C10	C09	H091	89.4°	60.9°
C06	C10	C09	H092	151.0°	179.2°
C07	C08	N02	H081	120.1°	120.0°
C07	C08	N02	H082	120.1°	120.0°
C07	C08	N02	C09	37.7°	61.7°
C08	C07	C06	H06	179.6°	62.3°
C08	C07	H071	H072	117.6°	120.1°
C07	C08	H081	H082	119.6°	120.0°
C07	C08	N02	H02	158.1°	174.2°
C08	N02	C09	H02	120.4°	124.1°
C08	N02	C09	C10	68.0°	61.8°
N02	C08	C07	H071	96.9°	179.1°
N02	C08	C07	H072	144.6°	60.8°
N02	C08	H081	H082	119.6°	120.0°
C08	N02	C09	H091	52.1°	58.3°
C08	N02	C09	H092	171.8°	178.3°
N02	C09	C10	H091	120.1°	120.1°
N02	C09	C10	H092	120.2°	120.0°
N02	C09	C10	H101	89.6°	60.7°
N02	C09	C10	H102	151.1°	179.1°
C09	N02	C08	H081	82.4°	58.2°
C09	N02	C08	H082	157.8°	178.2°
N02	C09	H091	H092	119.6°	120.0°
C09	C10	C06	H06	149.6°	62.3°
C09	C10	H101	H102	119.0°	120.1°
C10	C09	N02	H02	171.6°	174.1°
C10	C09	H091	H092	119.5°	119.9°
C11	C12	C13	C1	178.4°	180.0°
C11	C12	C13	N03	0.6°	0.0°
C12	C11	C14	N03	1.0°	0.4°
C11	C12	C1	N1	156.5°	56.8°
C11	C12	C13	H13	179.4°	180.0°
C14	C11	C12	C13	0.9°	0.2°
C14	C11	C12	C1	179.3°	179.8°
C11	C14	N03	C13	0.7°	0.4°
C11	C14	N03	HA	179.3°	179.8°
C12	C13	N03	H13	180.0°	179.9°
C12	C13	N03	C14	0.1°	0.3°
C13	C12	C1	N1	25.4°	123.2°
C12	C13	N03	HA	180.0°	180.0°
C1	C12	C13	N03	179.0°	180.0°
C1	C12	C13	H13	1.0°	0.0°
C13	N03	C14	HA	180.0°	179.7°
C14	N03	C13	H13	179.9°	179.8°
H03	C03	C04	H04	5.9°	0.0°
H06	C06	C07	H071	59.7°	57.6°
H06	C06	C07	H072	58.8°	177.7°
H06	C06	C10	H101	90.1°	177.7°
H06	C06	C10	H102	29.2°	57.6°
H071	C07	C08	H081	23.3°	59.1°
H071	C07	C08	H082	143.0°	60.9°
H072	C07	C08	H081	95.3°	179.2°
H072	C07	C08	H082	24.5°	59.2°
H101	C10	C09	H091	150.3°	179.2°
H101	C10	C09	H092	30.6°	59.3°
H102	C10	C09	H091	31.0°	59.0°
H102	C10	C09	H092	88.7°	60.9°
H081	C08	N02	H02	38.0°	65.9°
H082	C08	N02	H02	81.8°	54.1°
H02	N02	C09	H091	68.3°	65.8°
H02	N02	C09	H092	51.4°	54.1°
H13	C13	N03	HA	0.1°	0.1°

Release date:	2013-07-03
Definition date:	2013-04-10
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BIB