YJD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CA	CB	sing	1.39Å	1.41Å	Aromatic
CA	CF	doub	1.39Å	1.42Å	Aromatic
CA	O4	sing	1.36Å	1.34Å
CB	CC	doub	1.38Å	1.39Å	Aromatic
CC	CD	sing	1.39Å	1.40Å	Aromatic
CD	CE	doub	1.39Å	1.43Å	Aromatic
CD	N13	sing	1.40Å	1.41Å
CE	CF	sing	1.38Å	1.40Å	Aromatic
N1	C6	doub	1.31Å	1.32Å	Aromatic
N1	C2	sing	1.36Å	1.33Å	Aromatic
C6	O2	sing	1.35Å	1.35Å
C6	N13	sing	1.37Å	1.37Å	Aromatic
O2	C20	sing	1.43Å	1.45Å
C2	C3	doub	1.40Å	1.41Å	Aromatic
C2	C10	sing	1.40Å	1.42Å	Aromatic
C3	C7	sing	1.38Å	1.41Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.41Å	Aromatic
C9	C10	doub	1.39Å	1.41Å	Aromatic
C10	N13	sing	1.39Å	1.43Å	Aromatic
C20	C11	sing	1.53Å	1.50Å
C20	C13	sing	1.53Å	1.53Å
CB	HB	sing	1.08Å	1.08Å
CF	HF	sing	1.08Å	1.08Å
O4	H4	sing	0.97Å	0.95Å
CC	HC	sing	1.08Å	1.08Å
CE	HE	sing	1.08Å	1.08Å
C20	H20	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CB	CA	CF	121.0°	120.0°
CB	CA	O4	117.2°	120.0°
CA	CB	CC	119.2°	120.0°
CA	CB	HB	120.4°	120.0°
CF	CA	O4	121.7°	120.0°
CA	CF	CE	119.9°	120.0°
CA	CF	HF	120.0°	120.0°
CA	O4	H4	109.5°	114.0°
CB	CC	CD	120.8°	120.0°
CC	CB	HB	120.4°	120.0°
CB	CC	HC	119.6°	120.1°
CC	CD	CE	120.5°	120.0°
CC	CD	N13	117.7°	120.0°
CD	CC	HC	119.6°	120.0°
CE	CD	N13	121.8°	120.1°
CD	CE	CF	118.5°	120.0°
CD	CE	HE	120.8°	120.0°
CD	N13	C6	127.8°	126.4°
CD	N13	C10	127.3°	126.4°
CE	CF	HF	120.0°	120.0°
CF	CE	HE	120.8°	120.0°
C6	N1	C2	111.0°	109.7°
N1	C6	O2	126.2°	125.0°
N1	C6	N13	110.7°	109.9°
N1	C2	C3	132.1°	133.4°
N1	C2	C10	106.8°	107.1°
O2	C6	N13	123.1°	125.1°
C6	O2	C20	127.4°	117.1°
C6	N13	C10	104.9°	107.2°
O2	C20	C11	112.9°	109.5°
O2	C20	C13	122.0°	109.5°
O2	C20	H20	100.8°	109.5°
C3	C2	C10	121.2°	119.4°
C2	C3	C7	119.5°	119.8°
C2	C3	H3	120.2°	120.1°
C2	C10	C9	119.1°	120.0°
C2	C10	N13	106.7°	106.1°
C3	C7	C8	119.4°	120.5°
C7	C3	H3	120.3°	120.1°
C3	C7	H7	120.3°	119.8°
C7	C8	C9	121.3°	120.5°
C8	C7	H7	120.3°	119.7°
C7	C8	H8	119.4°	119.8°
C8	C9	C10	119.6°	119.8°
C9	C8	H8	119.4°	119.8°
C8	C9	H9	120.2°	120.1°
C9	C10	N13	134.3°	133.9°
C10	C9	H9	120.2°	120.1°
C11	C20	C13	115.5°	109.5°
C11	C20	H20	100.4°	109.4°
C20	C11	H111	109.5°	109.5°
C20	C11	H112	109.5°	109.5°
C20	C11	H113	109.5°	109.5°
C13	C20	H20	100.2°	109.5°
C20	C13	H131	109.5°	109.5°
C20	C13	H132	109.4°	109.5°
C20	C13	H133	109.4°	109.5°
H111	C11	H112	109.4°	109.5°
H111	C11	H113	109.5°	109.5°
H112	C11	H113	109.4°	109.5°
H131	C13	H132	109.5°	109.4°
H131	C13	H133	109.5°	109.5°
H132	C13	H133	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CB	CA	CF	O4	179.7°	179.6°
CA	CB	CC	HB	180.0°	179.8°
CA	CB	CC	CD	0.6°	0.1°
CB	CA	CF	CE	0.5°	0.1°
CB	CA	CF	HF	179.5°	179.9°
CB	CA	O4	H4	180.0°	90.0°
CA	CB	CC	HC	179.4°	179.9°
CF	CA	CB	CC	0.0°	0.1°
CA	CF	CE	CD	0.5°	0.0°
CA	CF	CE	HF	180.0°	180.0°
CF	CA	CB	HB	180.0°	180.0°
CF	CA	O4	H4	0.3°	90.3°
CA	CF	CE	HE	179.5°	179.9°
O4	CA	CB	CC	179.7°	179.8°
O4	CA	CF	CE	179.1°	179.7°
O4	CA	CB	HB	0.3°	0.4°
O4	CA	CF	HF	0.9°	0.3°
CB	CC	CD	HC	180.0°	180.0°
CB	CC	CD	CE	0.6°	0.0°
CB	CC	CD	N13	179.4°	180.0°
CC	CD	CE	N13	178.8°	180.0°
CC	CD	CE	CF	0.1°	0.0°
CC	CD	N13	C6	133.1°	65.0°
CC	CD	N13	C10	49.9°	115.0°
CD	CC	CB	HB	179.4°	179.9°
CC	CD	CE	HE	180.0°	179.9°
CD	CE	CF	HE	180.0°	179.9°
CE	CD	N13	C6	48.1°	114.9°
CE	CD	N13	C10	128.9°	65.0°
CD	CE	CF	HF	179.5°	180.0°
CE	CD	CC	HC	179.4°	180.0°
N13	CD	CE	CF	178.8°	180.0°
CD	N13	C6	N1	179.0°	180.0°
CD	N13	C6	O2	3.1°	0.0°
CD	N13	C6	C10	177.5°	180.0°
CD	N13	C10	C2	178.6°	180.0°
CD	N13	C10	C9	1.9°	0.1°
N13	CD	CC	HC	0.6°	0.0°
N13	CD	CE	HE	1.2°	0.1°
N1	C6	O2	N13	177.5°	180.0°
N1	C6	O2	C20	46.1°	0.0°
C6	N1	C2	C3	179.4°	179.9°
C6	N1	C2	C10	0.7°	0.0°
N1	C6	N13	C10	1.5°	0.0°
C2	N1	C6	O2	179.2°	180.0°
C2	N1	C6	N13	1.5°	0.0°
N1	C2	C3	C10	179.9°	179.9°
N1	C2	C3	C7	178.5°	180.0°
N1	C2	C10	C9	179.9°	180.0°
N1	C2	C10	N13	0.3°	0.0°
N1	C2	C3	H3	1.5°	0.0°
O2	C6	N13	C10	179.4°	180.0°
C6	O2	C20	C11	156.8°	90.0°
C6	O2	C20	C13	12.3°	150.0°
C6	O2	C20	H20	97.0°	30.0°
N13	C6	O2	C20	136.4°	180.0°
C6	N13	C10	C2	1.1°	0.0°
C6	N13	C10	C9	179.4°	179.9°
O2	C20	C11	C13	146.9°	120.0°
O2	C20	C11	H20	106.4°	120.0°
O2	C20	C13	H20	109.6°	120.0°
O2	C20	C11	H111	180.0°	60.0°
O2	C20	C11	H112	60.0°	180.0°
O2	C20	C11	H113	60.0°	60.0°
O2	C20	C13	H131	180.0°	60.0°
O2	C20	C13	H132	60.0°	180.0°
O2	C20	C13	H133	60.0°	60.0°
C2	C3	C7	H3	180.0°	180.0°
C2	C3	C7	C8	1.1°	0.0°
C3	C2	C10	C9	0.0°	0.0°
C3	C2	C10	N13	179.6°	179.9°
C2	C3	C7	H7	178.9°	180.0°
C10	C2	C3	C7	1.6°	0.0°
C2	C10	C9	C8	2.1°	0.0°
C2	C10	C9	N13	179.5°	179.9°
C10	C2	C3	H3	178.4°	180.0°
C2	C10	C9	H9	177.9°	179.9°
C3	C7	C8	H7	180.0°	180.0°
C3	C7	C8	C9	1.0°	0.0°
C3	C7	C8	H8	178.9°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	2.6°	0.0°
C8	C7	C3	H3	178.9°	180.0°
C7	C8	C9	H9	177.3°	179.9°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	N13	178.4°	179.9°
C9	C8	C7	H7	179.0°	180.0°
C10	C9	C8	H8	177.3°	179.9°
N13	C10	C9	H9	1.6°	0.0°
C11	C20	C13	H20	106.7°	120.0°
C20	C11	H111	H112	120.0°	120.0°
C20	C11	H111	H113	120.0°	120.0°
C20	C11	H112	H113	120.0°	120.0°
C11	C20	C13	H131	36.4°	180.0°
C11	C20	C13	H132	83.6°	60.0°
C11	C20	C13	H133	156.4°	60.0°
C13	C20	C11	H111	33.1°	60.0°
C13	C20	C11	H112	153.1°	60.0°
C13	C20	C11	H113	87.0°	180.0°
C20	C13	H131	H132	120.0°	120.0°
C20	C13	H131	H133	120.0°	120.0°
C20	C13	H132	H133	120.0°	120.0°
HB	CB	CC	HC	0.6°	0.1°
HF	CF	CE	HE	0.5°	0.1°
H20	C20	C11	H111	73.5°	180.0°
H20	C20	C11	H112	46.4°	60.0°
H20	C20	C11	H113	166.4°	60.0°
H20	C20	C13	H131	70.4°	60.0°
H20	C20	C13	H132	169.6°	60.0°
H20	C20	C13	H133	49.6°	NaN°
H3	C3	C7	H7	1.1°	0.0°
H7	C7	C8	H8	1.1°	0.0°
H8	C8	C9	H9	2.7°	0.1°
H111	C11	H112	H113	120.0°	120.0°
H131	C13	H132	H133	120.0°	120.0°

Definition date:	2011-05-19
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	2YJD