YI5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N2	doub	1.27Å	1.25Å	Aromatic
N1	S1	sing	1.57Å	1.67Å	Aromatic
N2	C3	sing	1.32Å	1.36Å	Aromatic
C3	C4	doub	1.39Å	1.41Å	Aromatic
C3	C6	sing	1.48Å	1.41Å	Aromatic
C4	C7	sing	1.48Å	1.39Å	Aromatic
C4	S1	sing	1.77Å	1.69Å	Aromatic
C6	C21	sing	1.40Å	1.40Å	Aromatic
C6	C25	doub	1.39Å	1.40Å	Aromatic
C7	C12	sing	1.40Å	1.39Å	Aromatic
C7	C16	doub	1.40Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.39Å	1.40Å	Aromatic
C13	OAN	sing	1.36Å	1.36Å
C14	C15	doub	1.39Å	1.39Å	Aromatic
C14	O33	sing	1.36Å	1.36Å
C15	C16	sing	1.38Å	1.38Å	Aromatic
C21	C22	doub	1.38Å	1.40Å	Aromatic
C21	O30	sing	1.36Å	1.35Å
C22	C23	sing	1.39Å	1.39Å	Aromatic
C23	C24	doub	1.39Å	1.40Å	Aromatic
C23	O29	sing	1.36Å	1.37Å
C24	C25	sing	1.38Å	1.41Å	Aromatic
C24	CL	sing	1.74Å	1.74Å
O33	C34	sing	1.43Å	1.44Å
CAB	OAN	sing	1.43Å	1.45Å
C25	H25	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
O30	H30	sing	0.97Å	0.95Å
O29	H29	sing	0.97Å	0.95Å
C34	H341	sing	1.09Å	1.10Å
C34	H342	sing	1.09Å	1.10Å
C34	H343	sing	1.09Å	1.10Å
CAB	HAB1	sing	1.09Å	1.10Å
CAB	HAB2	sing	1.09Å	1.10Å
CAB	HAB3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N1	S1	110.0°	110.0°
N1	N2	C3	118.0°	119.9°
N1	S1	C4	93.3°	95.4°
N2	C3	C4	109.9°	111.5°
N2	C3	C6	122.6°	124.2°
C4	C3	C6	123.1°	124.3°
C3	C4	C7	128.1°	128.4°
C3	C4	S1	106.2°	103.1°
C3	C6	C21	121.9°	120.0°
C3	C6	C25	119.5°	120.1°
C7	C4	S1	121.2°	128.4°
C4	C7	C12	123.1°	120.1°
C4	C7	C16	117.3°	120.0°
C21	C6	C25	116.8°	119.9°
C6	C21	C22	121.7°	119.8°
C6	C21	O30	118.0°	120.1°
C6	C25	C24	120.8°	119.9°
C6	C25	H25	119.6°	120.0°
C12	C7	C16	118.6°	119.9°
C7	C12	C13	120.2°	119.9°
C7	C12	H12	119.9°	120.0°
C7	C16	C15	121.5°	119.9°
C7	C16	H16	119.3°	120.1°
C12	C13	C14	120.1°	120.0°
C12	C13	OAN	118.9°	120.0°
C13	C12	H12	119.9°	120.1°
C14	C13	OAN	121.0°	120.0°
C13	C14	C15	119.4°	120.2°
C13	C14	O33	123.0°	120.0°
C13	OAN	CAB	113.2°	117.0°
C15	C14	O33	117.6°	119.9°
C14	C15	C16	119.7°	120.2°
C14	C15	H15	120.1°	119.9°
C14	O33	C34	110.3°	117.0°
C15	C16	H16	119.3°	120.0°
C16	C15	H15	120.2°	119.9°
C22	C21	O30	119.0°	120.1°
C21	C22	C23	120.1°	120.0°
C21	C22	H22	119.9°	120.0°
C21	O30	H30	109.5°	114.0°
C22	C23	C24	118.5°	120.2°
C22	C23	O29	120.8°	119.9°
C23	C22	H22	119.9°	120.0°
C24	C23	O29	120.8°	119.9°
C23	C24	C25	120.8°	120.1°
C23	C24	CL	118.3°	119.9°
C23	O29	H29	109.5°	114.0°
C25	C24	CL	120.9°	119.9°
C24	C25	H25	119.6°	120.0°
O33	C34	H341	109.5°	109.5°
O33	C34	H342	109.5°	109.5°
O33	C34	H343	109.4°	109.4°
OAN	CAB	HAB1	109.5°	109.5°
OAN	CAB	HAB2	109.5°	109.5°
OAN	CAB	HAB3	109.5°	109.5°
H341	C34	H342	109.4°	109.5°
H341	C34	H343	109.5°	109.5°
H342	C34	H343	109.5°	109.5°
HAB1	CAB	HAB2	109.5°	109.5°
HAB1	CAB	HAB3	109.5°	109.5°
HAB2	CAB	HAB3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	N2	C3	C4	14.7°	0.0°
N1	N2	C3	C6	171.7°	179.9°
N2	N1	S1	C4	5.2°	0.0°
S1	N1	N2	C3	4.7°	0.0°
N1	S1	C4	C3	12.6°	0.0°
N1	S1	C4	C7	170.5°	180.0°
N2	C3	C4	C6	156.8°	180.0°
N2	C3	C4	C7	172.6°	180.0°
N2	C3	C4	S1	16.8°	0.0°
N2	C3	C6	C21	51.8°	66.5°
N2	C3	C6	C25	112.1°	113.3°
C3	C4	C7	S1	152.7°	180.0°
C4	C3	C6	C21	154.3°	113.6°
C4	C3	C6	C25	41.8°	66.7°
C3	C4	C7	C12	167.1°	173.5°
C3	C4	C7	C16	24.3°	6.9°
C6	C3	C4	C7	30.5°	0.0°
C6	C3	C4	S1	173.6°	180.0°
C3	C6	C21	C25	164.3°	179.8°
C3	C6	C21	C22	178.8°	180.0°
C3	C6	C21	O30	14.5°	0.0°
C3	C6	C25	C24	175.5°	179.7°
C3	C6	C25	H25	4.6°	0.1°
C4	C7	C12	C16	168.4°	179.7°
C4	C7	C12	C13	176.9°	180.0°
C4	C7	C16	C15	176.5°	179.7°
C4	C7	C12	H12	3.1°	0.1°
C4	C7	C16	H16	3.5°	0.1°
S1	C4	C7	C12	40.2°	6.5°
S1	C4	C7	C16	128.3°	173.1°
C6	C21	C22	O30	166.6°	180.0°
C6	C21	C22	C23	10.8°	0.0°
C21	C6	C25	C24	10.8°	0.6°
C21	C6	C25	H25	169.3°	179.7°
C6	C21	C22	H22	169.1°	180.0°
C6	C21	O30	H30	152.9°	90.0°
C25	C6	C21	C22	14.5°	0.3°
C25	C6	C21	O30	178.8°	179.7°
C6	C25	C24	C23	3.5°	0.6°
C6	C25	C24	H25	180.0°	179.7°
C6	C25	C24	CL	177.0°	179.7°
C7	C12	C13	H12	180.0°	180.0°
C7	C12	C13	C14	5.7°	0.1°
C7	C12	C13	OAN	175.6°	180.0°
C12	C7	C16	C15	7.4°	0.6°
C12	C7	C16	H16	172.6°	179.7°
C16	C7	C12	C13	8.5°	0.3°
C7	C16	C15	C14	3.3°	0.6°
C7	C16	C15	H16	180.0°	179.6°
C16	C7	C12	H12	171.5°	179.7°
C7	C16	C15	H15	176.8°	179.7°
C12	C13	C14	OAN	178.7°	179.9°
C12	C13	C14	C15	1.5°	0.1°
C12	C13	C14	O33	178.1°	179.9°
C12	C13	OAN	CAB	22.9°	0.0°
C13	C14	C15	O33	179.6°	180.0°
C13	C14	C15	C16	0.2°	0.3°
C13	C14	O33	C34	33.7°	179.9°
C14	C13	OAN	CAB	155.8°	179.9°
C14	C13	C12	H12	174.3°	179.9°
C13	C14	C15	H15	179.8°	180.0°
OAN	C13	C14	C15	179.9°	180.0°
OAN	C13	C14	O33	0.6°	0.0°
OAN	C13	C12	H12	4.4°	0.0°
C13	OAN	CAB	HAB1	56.8°	180.0°
C13	OAN	CAB	HAB2	63.2°	60.0°
C13	OAN	CAB	HAB3	176.8°	60.0°
C14	C15	C16	H15	180.0°	179.7°
C15	C14	O33	C34	145.9°	0.0°
C14	C15	C16	H16	176.7°	179.7°
O33	C14	C15	C16	179.4°	179.7°
O33	C14	C15	H15	0.6°	0.0°
C14	O33	C34	H341	11.3°	180.0°
C14	O33	C34	H342	108.7°	60.0°
C14	O33	C34	H343	131.3°	60.0°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C24	2.9°	0.0°
C21	C22	C23	O29	176.9°	180.0°
C22	C21	O30	H30	14.2°	90.0°
O30	C21	C22	C23	177.4°	180.0°
O30	C21	C22	H22	2.6°	0.0°
C22	C23	C24	O29	179.7°	180.0°
C22	C23	C24	C25	0.7°	0.3°
C22	C23	C24	CL	178.8°	180.0°
C22	C23	O29	H29	94.1°	89.9°
C23	C24	C25	CL	179.5°	179.7°
C23	C24	C25	H25	176.6°	179.7°
C24	C23	C22	H22	177.1°	180.0°
C24	C23	O29	H29	86.2°	90.1°
O29	C23	C24	C25	179.6°	179.7°
O29	C23	C24	CL	0.9°	0.0°
O29	C23	C22	H22	3.2°	0.1°
CL	C24	C25	H25	2.9°	0.0°
O33	C34	H341	H342	120.0°	120.0°
O33	C34	H341	H343	120.0°	119.9°
O33	C34	H342	H343	120.0°	119.9°
OAN	CAB	HAB1	HAB2	120.0°	120.1°
OAN	CAB	HAB1	HAB3	120.0°	120.0°
OAN	CAB	HAB2	HAB3	120.0°	120.0°
H16	C16	C15	H15	3.3°	0.0°
H341	C34	H342	H343	120.0°	120.1°
HAB1	CAB	HAB2	HAB3	120.0°	120.0°

Definition date:	2011-05-10
Last modified:	2012-05-11
Release status:	REL
Processing site:	EBI
Derived from:	2YI5