EF2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	doub	1.21Å	1.22Å
C02	N03	sing	1.34Å	1.36Å
C02	C08	sing	1.51Å	1.51Å
N03	C04	sing	1.34Å	1.35Å
C04	O05	doub	1.21Å	1.21Å
C04	C06	sing	1.51Å	1.51Å
C06	C07	sing	1.53Å	1.55Å
C07	C08	sing	1.54Å	1.54Å
C08	N09	sing	1.47Å	1.46Å
N09	C3	sing	1.35Å	1.36Å
N09	C4	sing	1.35Å	1.37Å
C11	C12	sing	1.39Å	1.41Å	Aromatic
C11	C20	doub	1.38Å	1.41Å	Aromatic
C12	C13	doub	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.41Å	1.41Å	Aromatic
C13	C4	sing	1.48Å	1.52Å
C14	C19	doub	1.38Å	1.41Å	Aromatic
C14	C3	sing	1.48Å	1.51Å
O16	C4	doub	1.21Å	1.24Å
O18	C3	doub	1.21Å	1.22Å
C19	C20	sing	1.39Å	1.41Å	Aromatic
N03	H03	sing	0.97Å	1.00Å
C08	H08	sing	1.09Å	1.10Å
C06	H061	sing	1.09Å	1.10Å
C06	H062	sing	1.09Å	1.10Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	N03	122.5°	119.4°
O01	C02	C08	119.4°	119.3°
N03	C02	C08	118.0°	121.3°
C02	N03	C04	125.2°	122.6°
C02	N03	H03	117.4°	118.7°
C02	C08	C07	111.5°	109.0°
C02	C08	N09	112.1°	109.6°
C02	C08	H08	107.0°	109.5°
N03	C04	O05	120.3°	119.4°
N03	C04	C06	120.8°	121.2°
C04	N03	H03	117.4°	118.7°
O05	C04	C06	118.9°	119.4°
C04	C06	C07	109.5°	109.2°
C04	C06	H061	109.5°	109.5°
C04	C06	H062	109.4°	109.5°
C06	C07	C08	108.6°	108.4°
C07	C06	H061	109.4°	109.6°
C07	C06	H062	109.4°	109.6°
C06	C07	H071	109.7°	109.7°
C06	C07	H072	109.7°	109.6°
C07	C08	N09	111.7°	109.5°
C07	C08	H08	106.6°	109.7°
C08	C07	H071	109.7°	109.8°
C08	C07	H072	109.7°	109.5°
C08	N09	C3	123.5°	124.5°
C08	N09	C4	126.5°	124.4°
N09	C08	H08	107.6°	109.5°
C3	N09	C4	109.7°	111.1°
N09	C3	C14	110.0°	108.6°
N09	C3	O18	127.0°	125.7°
N09	C4	C13	108.8°	108.6°
N09	C4	O16	128.3°	125.7°
C12	C11	C20	122.2°	120.5°
C11	C12	C13	116.5°	119.7°
C12	C11	H11	118.9°	119.8°
C11	C12	H12	121.7°	120.2°
C11	C20	C19	120.6°	120.4°
C20	C11	H11	118.9°	119.8°
C11	C20	H20	119.7°	119.7°
C12	C13	C14	121.8°	119.9°
C12	C13	C4	132.1°	134.3°
C13	C12	H12	121.8°	120.1°
C14	C13	C4	106.1°	105.9°
C13	C14	C19	121.5°	119.8°
C13	C14	C3	105.3°	105.9°
C13	C4	O16	122.9°	125.7°
C19	C14	C3	133.2°	134.3°
C14	C19	C20	117.4°	119.8°
C14	C19	H19	121.3°	120.1°
C14	C3	O18	123.0°	125.7°
C19	C20	H20	119.7°	119.8°
C20	C19	H19	121.3°	120.1°
H061	C06	H062	109.5°	109.5°
H071	C07	H072	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	N03	C08	176.8°	179.7°
O01	C02	N03	C04	178.7°	179.5°
O01	C02	C08	C07	153.0°	150.8°
O01	C02	C08	N09	27.0°	31.0°
O01	C02	N03	H03	1.3°	0.6°
O01	C02	C08	H08	90.8°	89.2°
C02	N03	C04	H03	180.0°	179.9°
C02	N03	C04	O05	179.9°	179.4°
C02	N03	C04	C06	1.0°	0.5°
N03	C02	C08	C07	30.1°	29.5°
N03	C02	C08	N09	156.1°	149.3°
N03	C02	C08	H08	86.1°	90.6°
C08	C02	N03	C04	1.9°	0.8°
C02	C08	C07	C06	55.3°	55.9°
C02	C08	C07	N09	126.2°	119.8°
C02	C08	C07	H08	116.4°	119.9°
C02	C08	N09	H08	117.4°	120.2°
C02	C08	N09	C3	123.8°	120.0°
C02	C08	N09	C4	48.5°	59.7°
C08	C02	N03	H03	178.1°	179.1°
C02	C08	C07	H071	64.6°	63.9°
C02	C08	C07	H072	175.2°	175.5°
N03	C04	O05	C06	179.2°	179.9°
N03	C04	C06	C07	27.8°	29.1°
N03	C04	C06	H061	147.8°	149.0°
N03	C04	C06	H062	92.2°	90.9°
O05	C04	C06	C07	153.1°	150.9°
O05	C04	N03	H03	0.1°	0.6°
O05	C04	C06	H061	33.1°	30.9°
O05	C04	C06	H062	86.9°	89.2°
C04	C06	C07	H061	120.0°	119.9°
C04	C06	C07	H062	120.0°	119.9°
C04	C06	C07	C08	53.2°	55.7°
C06	C04	N03	H03	179.0°	179.4°
C04	C06	H061	H062	120.0°	120.0°
C04	C06	C07	H071	66.7°	64.1°
C04	C06	C07	H072	173.0°	175.3°
C06	C07	C08	H071	119.9°	119.8°
C06	C07	C08	H072	119.9°	119.6°
C06	C07	C08	N09	178.5°	175.7°
C06	C07	C08	H08	61.1°	64.0°
C07	C06	H061	H062	120.0°	120.2°
C06	C07	H071	H072	120.4°	120.5°
C07	C08	N09	H08	116.7°	120.3°
C07	C08	N09	C3	110.3°	120.5°
C07	C08	N09	C4	77.4°	59.8°
C08	C07	C06	H061	173.2°	175.7°
C08	C07	C06	H062	66.8°	64.2°
C08	C07	H071	H072	120.4°	120.5°
C08	N09	C3	C4	173.5°	179.7°
C08	N09	C4	C13	174.8°	179.9°
C08	N09	C3	C14	175.6°	180.0°
C08	N09	C4	O16	3.3°	0.0°
C08	N09	C3	O18	1.9°	0.1°
N09	C08	C07	H071	61.7°	56.0°
N09	C08	C07	H072	58.6°	64.6°
N09	C3	C14	C13	1.8°	0.2°
C3	N09	C4	C13	1.5°	0.3°
N09	C3	C14	C19	178.3°	179.9°
N09	C3	C14	O18	177.5°	179.9°
C3	N09	C4	O16	176.6°	179.7°
C3	N09	C08	H08	6.4°	0.2°
N09	C4	C13	C12	177.7°	179.9°
N09	C4	C13	C14	0.4°	0.1°
N09	C4	C13	O16	178.2°	180.0°
C4	N09	C3	C14	2.1°	0.3°
C4	N09	C3	O18	175.4°	179.8°
C4	N09	C08	H08	165.9°	179.9°
C12	C11	C20	H11	180.0°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.2°	0.1°
C11	C12	C13	C4	177.6°	180.0°
C12	C11	C20	C19	2.0°	0.0°
C12	C11	C20	H20	177.9°	180.0°
C20	C11	C12	C13	1.7°	0.0°
C11	C20	C19	C14	0.8°	0.0°
C11	C20	C19	H20	180.0°	180.0°
C20	C11	C12	H12	178.3°	179.9°
C11	C20	C19	H19	179.2°	180.0°
C12	C13	C14	C4	178.3°	179.9°
C12	C13	C14	C19	0.9°	0.0°
C12	C13	C14	C3	179.1°	179.9°
C12	C13	C4	O16	4.1°	0.1°
C13	C12	C11	H11	178.3°	179.9°
C13	C14	C19	C3	179.9°	179.9°
C14	C13	C4	O16	177.8°	179.8°
C13	C14	C3	O18	175.8°	179.9°
C13	C14	C19	C20	0.6°	0.0°
C14	C13	C12	H12	179.8°	179.9°
C13	C14	C19	H19	179.4°	179.9°
C4	C13	C14	C19	179.3°	180.0°
C4	C13	C14	C3	0.8°	0.0°
C4	C13	C12	H12	2.4°	0.1°
C19	C14	C3	O18	4.2°	0.0°
C14	C19	C20	H19	180.0°	179.9°
C14	C19	C20	H20	179.2°	180.0°
C3	C14	C19	C20	179.4°	179.9°
C3	C14	C19	H19	0.5°	0.1°
C19	C20	C11	H11	177.9°	180.0°
H08	C08	C07	H071	179.0°	176.2°
H08	C08	C07	H072	58.7°	55.6°
H061	C06	C07	H071	53.3°	55.8°
H061	C06	C07	H072	67.0°	64.8°
H062	C06	C07	H071	173.3°	176.0°
H062	C06	C07	H072	53.0°	55.4°
H11	C11	C12	H12	1.7°	0.0°
H11	C11	C20	H20	2.1°	0.0°
H20	C20	C19	H19	0.9°	0.0°

Release date:	2014-07-16
Definition date:	2013-12-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4CI1