YLQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.51Å	1.49Å
C02	C03	sing	1.38Å	1.36Å	Aromatic
C02	C25	doub	1.38Å	1.44Å	Aromatic
C03	C04	doub	1.38Å	1.44Å	Aromatic
C04	C05	sing	1.39Å	1.42Å	Aromatic
C05	O06	sing	1.36Å	1.36Å
C05	C24	doub	1.39Å	1.40Å	Aromatic
O06	C07	sing	1.43Å	1.39Å
C07	C08	sing	1.53Å	1.48Å
C08	N09	sing	1.46Å	1.49Å
N09	C10	sing	1.37Å	1.36Å	Aromatic
N09	C23	sing	1.39Å	1.38Å	Aromatic
C10	S11	sing	1.76Å	1.74Å
C10	N17	doub	1.31Å	1.34Å	Aromatic
S11	C12	sing	1.81Å	1.82Å
C12	C13	sing	1.53Å	1.48Å
C13	C14	sing	1.51Å	1.49Å
C14	O15	doub	1.21Å	1.24Å
C14	O16	sing	1.34Å	1.28Å
N17	C18	sing	1.36Å	1.37Å	Aromatic
C18	C19	doub	1.40Å	1.41Å	Aromatic
C18	C23	sing	1.40Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C20	C21	doub	1.39Å	1.38Å	Aromatic
C21	C22	sing	1.38Å	1.41Å	Aromatic
C22	C23	doub	1.39Å	1.40Å	Aromatic
C24	C25	sing	1.38Å	1.40Å	Aromatic
C01	H011	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C03	H03	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C04	H04	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C08	H082	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
O16	H16	sing	0.97Å	0.95Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	120.3°	120.0°
C01	C02	C25	120.1°	119.9°
C02	C01	H011	109.5°	109.4°
C02	C01	H012	109.4°	109.5°
C02	C01	H013	109.5°	109.4°
C03	C02	C25	119.6°	120.1°
C02	C03	C04	119.5°	120.0°
C02	C03	H03	120.3°	120.0°
C02	C25	C24	121.1°	120.0°
C02	C25	H25	119.4°	120.0°
C03	C04	C05	120.6°	120.0°
C04	C03	H03	120.2°	120.0°
C03	C04	H04	119.7°	120.0°
C04	C05	O06	121.1°	120.0°
C04	C05	C24	119.4°	119.9°
C05	C04	H04	119.7°	120.0°
O06	C05	C24	119.5°	120.1°
C05	O06	C07	122.5°	117.0°
C05	C24	C25	119.8°	119.9°
C05	C24	H24	120.1°	120.1°
O06	C07	C08	116.0°	109.5°
O06	C07	H071	107.8°	109.5°
O06	C07	H072	107.8°	109.5°
C07	C08	N09	121.3°	109.5°
C08	C07	H071	107.8°	109.4°
C08	C07	H072	107.8°	109.5°
C07	C08	H081	106.4°	109.5°
C07	C08	H082	106.4°	109.5°
C08	N09	C10	126.7°	126.4°
C08	N09	C23	127.2°	126.4°
N09	C08	H081	106.5°	109.4°
N09	C08	H082	106.4°	109.5°
C10	N09	C23	106.1°	107.2°
N09	C10	S11	124.5°	125.1°
N09	C10	N17	111.5°	109.9°
N09	C23	C18	107.6°	106.1°
N09	C23	C22	131.2°	133.9°
S11	C10	N17	124.0°	125.0°
C10	S11	C12	102.6°	100.0°
C10	N17	C18	106.8°	109.6°
S11	C12	C13	121.7°	109.4°
S11	C12	H121	106.4°	109.5°
S11	C12	H122	106.3°	109.5°
C12	C13	C14	120.7°	109.5°
C13	C12	H121	106.3°	109.5°
C13	C12	H122	106.3°	109.5°
C12	C13	H131	106.6°	109.5°
C12	C13	H132	106.6°	109.5°
C13	C14	O15	121.0°	120.0°
C13	C14	O16	118.6°	120.0°
C14	C13	H131	106.6°	109.4°
C14	C13	H132	106.6°	109.5°
O15	C14	O16	120.4°	120.0°
C14	O16	H16	109.5°	117.0°
N17	C18	C19	131.0°	133.3°
N17	C18	C23	108.1°	107.2°
C19	C18	C23	121.0°	119.5°
C18	C19	C20	117.3°	119.8°
C18	C19	H19	121.3°	120.1°
C18	C23	C22	121.3°	120.0°
C19	C20	C21	122.2°	120.5°
C20	C19	H19	121.3°	120.1°
C19	C20	H20	118.9°	119.8°
C20	C21	C22	120.9°	120.4°
C21	C20	H20	118.9°	119.7°
C20	C21	H21	119.5°	119.8°
C21	C22	C23	117.3°	119.8°
C22	C21	H21	119.5°	119.7°
C21	C22	H22	121.3°	120.1°
C23	C22	H22	121.4°	120.1°
C24	C25	H25	119.5°	119.9°
C25	C24	H24	120.1°	120.0°
H011	C01	H012	109.5°	109.5°
H011	C01	H013	109.5°	109.5°
H012	C01	H013	109.5°	109.6°
H071	C07	H072	109.5°	109.5°
H081	C08	H082	109.5°	109.5°
H121	C12	H122	109.5°	109.5°
H131	C13	H132	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	C25	179.6°	179.8°
C01	C02	C03	C04	179.2°	180.0°
C01	C02	C25	C24	179.6°	179.8°
C02	C01	H011	H012	120.0°	120.0°
C02	C01	H011	H013	120.0°	119.9°
C02	C01	H012	H013	120.0°	120.0°
C01	C02	C03	H03	0.8°	0.0°
C01	C02	C25	H25	0.4°	0.1°
C02	C03	C04	H03	180.0°	179.9°
C02	C03	C04	C05	0.8°	0.0°
C03	C02	C25	C24	0.1°	0.5°
C03	C02	C01	H011	90.2°	90.0°
C03	C02	C01	H012	149.8°	150.0°
C03	C02	C01	H013	29.8°	30.0°
C03	C02	C25	H25	179.9°	179.7°
C02	C03	C04	H04	179.2°	179.9°
C25	C02	C03	C04	0.4°	0.3°
C02	C25	C24	C05	0.1°	0.5°
C02	C25	C24	H25	180.0°	179.8°
C25	C02	C01	H011	90.2°	90.2°
C25	C02	C01	H012	29.8°	29.7°
C25	C02	C01	H013	149.8°	149.8°
C25	C02	C03	H03	179.6°	179.8°
C02	C25	C24	H24	180.0°	179.8°
C03	C04	C05	H04	180.0°	180.0°
C03	C04	C05	O06	179.6°	180.0°
C03	C04	C05	C24	0.8°	0.0°
C04	C05	O06	C24	179.6°	180.0°
C04	C05	O06	C07	49.7°	180.0°
C04	C05	C24	C25	0.4°	0.2°
C05	C04	C03	H03	179.2°	180.0°
C04	C05	C24	H24	179.6°	180.0°
C05	O06	C07	C08	105.0°	180.0°
O06	C05	C24	C25	180.0°	179.8°
O06	C05	C04	H04	0.4°	0.0°
O06	C05	C24	H24	0.0°	0.0°
C05	O06	C07	H071	15.9°	60.0°
C05	O06	C07	H072	134.1°	60.0°
C24	C05	O06	C07	130.7°	0.0°
C05	C24	C25	H24	180.0°	179.8°
C05	C24	C25	H25	179.9°	179.7°
C24	C05	C04	H04	179.2°	180.0°
O06	C07	C08	H071	121.0°	120.0°
O06	C07	C08	H072	120.9°	120.0°
O06	C07	C08	N09	115.0°	180.0°
O06	C07	H071	H072	117.0°	120.0°
O06	C07	C08	H081	123.4°	60.0°
O06	C07	C08	H082	6.7°	60.0°
C07	C08	N09	H081	121.6°	120.0°
C07	C08	N09	H082	121.6°	120.0°
C07	C08	N09	C10	149.7°	90.0°
C07	C08	N09	C23	31.9°	90.3°
C08	C07	H071	H072	117.0°	120.0°
C07	C08	H081	H082	114.6°	120.0°
C08	N09	C10	C23	178.7°	179.8°
C08	N09	C10	S11	3.1°	0.0°
C08	N09	C10	N17	179.0°	180.0°
C08	N09	C23	C18	179.1°	179.9°
C08	N09	C23	C22	0.5°	0.7°
N09	C08	C07	H071	6.0°	60.0°
N09	C08	C07	H072	124.1°	60.0°
N09	C08	H081	H082	114.7°	120.0°
N09	C10	S11	N17	177.7°	180.0°
N09	C10	S11	C12	127.1°	180.0°
N09	C10	N17	C18	0.1°	0.0°
C10	N09	C23	C18	0.4°	0.4°
C10	N09	C23	C22	179.2°	179.5°
C10	N09	C08	H081	88.7°	30.0°
C10	N09	C08	H082	28.1°	150.0°
C23	N09	C10	S11	178.2°	179.8°
C23	N09	C10	N17	0.3°	0.3°
N09	C23	C18	N17	0.3°	0.4°
N09	C23	C18	C19	180.0°	179.8°
N09	C23	C18	C22	179.6°	179.3°
N09	C23	C22	C21	180.0°	179.6°
C23	N09	C08	H081	89.8°	149.7°
C23	N09	C08	H082	153.5°	29.7°
N09	C23	C22	H22	0.0°	0.6°
C10	S11	C12	C13	162.7°	180.0°
S11	C10	N17	C18	178.0°	180.0°
C10	S11	C12	H121	41.1°	60.0°
C10	S11	C12	H122	75.6°	60.0°
N17	C10	S11	C12	50.6°	0.1°
C10	N17	C18	C19	179.8°	180.0°
C10	N17	C18	C23	0.2°	0.2°
S11	C12	C13	H121	121.7°	120.0°
S11	C12	C13	H122	121.7°	120.0°
S11	C12	C13	C14	77.8°	180.0°
S11	C12	H121	H122	114.5°	120.0°
S11	C12	C13	H131	43.7°	60.0°
S11	C12	C13	H132	160.6°	60.0°
C12	C13	C14	H131	121.6°	120.0°
C12	C13	C14	H132	121.6°	120.0°
C12	C13	C14	O15	5.6°	0.0°
C12	C13	C14	O16	175.4°	180.0°
C13	C12	H121	H122	114.5°	120.0°
C12	C13	H131	H132	114.9°	120.0°
C13	C14	O15	O16	179.0°	180.0°
C14	C13	C12	H121	160.5°	60.0°
C14	C13	C12	H122	43.8°	60.0°
C14	C13	H131	H132	114.9°	120.0°
C13	C14	O16	H16	179.0°	180.0°
O15	C14	C13	H131	116.0°	120.0°
O15	C14	C13	H132	127.2°	120.0°
O15	C14	O16	H16	0.0°	0.0°
O16	C14	C13	H131	63.1°	60.0°
O16	C14	C13	H132	53.8°	60.0°
N17	C18	C19	C23	179.5°	179.8°
N17	C18	C19	C20	179.9°	180.0°
N17	C18	C23	C22	179.3°	179.6°
N17	C18	C19	H19	0.1°	0.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.9°	0.0°
C19	C18	C23	C22	0.4°	0.5°
C18	C19	C20	H20	179.1°	179.9°
C23	C18	C19	C20	0.3°	0.3°
C18	C23	C22	C21	0.5°	0.5°
C23	C18	C19	H19	179.7°	179.7°
C18	C23	C22	H22	179.5°	179.7°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	0.7°	0.0°
C19	C20	C21	H21	179.3°	180.0°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.0°	0.3°
C21	C20	C19	H19	179.1°	180.0°
C20	C21	C22	H22	180.0°	179.9°
C21	C22	C23	H22	180.0°	179.8°
C22	C21	C20	H20	179.3°	179.9°
C23	C22	C21	H21	180.0°	179.7°
H011	C01	H012	H013	120.0°	120.1°
H03	C03	C04	H04	0.8°	0.0°
H25	C25	C24	H24	0.0°	0.1°
H071	C07	C08	H081	115.7°	180.0°
H071	C07	C08	H082	127.6°	60.0°
H072	C07	C08	H081	2.4°	60.0°
H072	C07	C08	H082	114.3°	180.0°
H121	C12	C13	H131	78.0°	180.0°
H121	C12	C13	H132	38.9°	60.0°
H122	C12	C13	H131	165.4°	60.0°
H122	C12	C13	H132	77.7°	180.0°
H19	C19	C20	H20	0.9°	0.1°
H20	C20	C21	H21	0.7°	0.1°
H21	C21	C22	H22	0.0°	0.1°

Definition date:	2011-06-04
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	2YLQ