82E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C24	O23	sing	1.43Å	1.44Å
O23	C20	sing	1.36Å	1.38Å
C20	C19	doub	1.39Å	1.40Å	Aromatic
C20	C21	sing	1.39Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.40Å	Aromatic
C21	C22	doub	1.38Å	1.40Å	Aromatic
C18	C17	doub	1.39Å	1.42Å	Aromatic
C22	C17	sing	1.39Å	1.41Å	Aromatic
C17	N15	sing	1.40Å	1.36Å
N15	C16	sing	1.36Å	1.35Å	Aromatic
N15	N14	sing	1.40Å	1.40Å	Aromatic
C16	C12	doub	1.36Å	1.39Å	Aromatic
N14	N13	doub	1.29Å	1.41Å	Aromatic
C12	N13	sing	1.34Å	1.35Å	Aromatic
C12	C10	sing	1.48Å	1.49Å
C10	C9	doub	1.35Å	1.40Å	Aromatic
C10	S11	sing	1.76Å	1.72Å	Aromatic
C9	C8	sing	1.38Å	1.42Å	Aromatic
S11	C7	sing	1.76Å	1.72Å	Aromatic
O6	S2	doub	1.42Å	1.41Å
C8	C7	doub	1.34Å	1.41Å	Aromatic
C7	S2	sing	1.76Å	1.66Å
S2	O5	doub	1.42Å	1.45Å
S2	N1	sing	1.66Å	1.60Å
N1	H1N1	sing	0.97Å	1.00Å
N1	H2N1	sing	0.97Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C24	H124	sing	1.09Å	1.10Å
C24	H224	sing	1.09Å	1.10Å
C24	H324	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C24	O23	C20	124.8°	117.0°
O23	C24	H124	109.5°	109.5°
O23	C24	H224	109.4°	109.5°
O23	C24	H324	109.5°	109.5°
O23	C20	C19	123.7°	120.0°
O23	C20	C21	118.7°	120.0°
C19	C20	C21	117.6°	120.0°
C20	C19	C18	120.6°	120.0°
C20	C19	H19	119.7°	120.0°
C20	C21	C22	120.7°	120.0°
C20	C21	H21	119.6°	120.0°
C19	C18	C17	123.5°	120.0°
C19	C18	H18	118.3°	120.0°
C18	C19	H19	119.7°	120.0°
C21	C22	C17	123.9°	120.0°
C22	C21	H21	119.6°	120.0°
C21	C22	H22	118.1°	120.0°
C18	C17	C22	113.7°	120.0°
C18	C17	N15	124.3°	120.0°
C17	C18	H18	118.2°	120.0°
C22	C17	N15	122.0°	120.0°
C17	C22	H22	118.0°	120.0°
C17	N15	C16	126.3°	126.8°
C17	N15	N14	121.5°	126.8°
C16	N15	N14	112.1°	106.5°
N15	C16	C12	103.3°	106.7°
N15	C16	H16	128.3°	126.7°
N15	N14	N13	105.5°	108.4°
C16	C12	N13	113.4°	108.6°
C16	C12	C10	121.4°	125.7°
C12	C16	H16	128.4°	126.7°
N14	N13	C12	105.2°	109.8°
N13	C12	C10	124.0°	125.7°
C12	C10	C9	126.7°	125.3°
C12	C10	S11	119.6°	125.2°
C9	C10	S11	113.2°	109.5°
C10	C9	C8	111.4°	114.7°
C10	C9	H9	124.3°	122.6°
C10	S11	C7	90.9°	91.0°
C9	C8	C7	111.9°	115.0°
C9	C8	H8	124.1°	122.4°
C8	C9	H9	124.3°	122.7°
S11	C7	C8	112.6°	109.8°
S11	C7	S2	122.3°	125.1°
O6	S2	C7	108.3°	106.4°
O6	S2	O5	108.8°	123.2°
O6	S2	N1	101.9°	106.4°
C8	C7	S2	125.1°	125.1°
C7	C8	H8	124.1°	122.5°
C7	S2	O5	111.0°	106.4°
C7	S2	N1	111.8°	107.2°
O5	S2	N1	114.5°	106.4°
S2	N1	H1N1	109.5°	120.0°
S2	N1	H2N1	109.4°	120.1°
H1N1	N1	H2N1	109.5°	119.9°
H124	C24	H224	109.5°	109.5°
H124	C24	H324	109.5°	109.4°
H224	C24	H324	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C24	O23	C20	C19	9.9°	180.0°
C24	O23	C20	C21	170.3°	0.1°
O23	C24	H124	H224	120.0°	120.0°
O23	C24	H124	H324	120.0°	120.0°
O23	C24	H224	H324	120.0°	120.0°
O23	C20	C19	C21	179.8°	180.0°
O23	C20	C19	C18	179.3°	180.0°
O23	C20	C21	C22	179.7°	179.8°
O23	C20	C19	H19	0.7°	0.0°
O23	C20	C21	H21	0.3°	0.0°
C20	O23	C24	H124	180.0°	60.0°
C20	O23	C24	H224	60.0°	180.0°
C20	O23	C24	H324	60.0°	59.9°
C20	C19	C18	H19	180.0°	180.0°
C19	C20	C21	C22	0.5°	0.3°
C20	C19	C18	C17	1.0°	0.0°
C20	C19	C18	H18	179.0°	180.0°
C19	C20	C21	H21	179.5°	180.0°
C21	C20	C19	C18	0.8°	0.0°
C20	C21	C22	H21	180.0°	179.7°
C20	C21	C22	C17	0.2°	0.5°
C21	C20	C19	H19	179.1°	180.0°
C20	C21	C22	H22	179.8°	180.0°
C19	C18	C17	H18	180.0°	179.9°
C19	C18	C17	C22	0.7°	0.3°
C19	C18	C17	N15	179.8°	180.0°
C21	C22	C17	C18	0.3°	0.5°
C21	C22	C17	H22	180.0°	179.5°
C21	C22	C17	N15	179.8°	179.8°
C18	C17	C22	N15	179.5°	179.7°
C18	C17	N15	C16	5.5°	180.0°
C18	C17	N15	N14	174.0°	0.4°
C17	C18	C19	H19	179.0°	180.0°
C18	C17	C22	H22	179.7°	180.0°
C22	C17	N15	C16	175.0°	0.3°
C22	C17	N15	N14	5.5°	179.3°
C22	C17	C18	H18	179.3°	179.8°
C17	C22	C21	H21	179.7°	179.7°
C17	N15	C16	N14	179.6°	179.7°
C17	N15	C16	C12	176.9°	180.0°
C17	N15	N14	N13	179.8°	179.9°
C17	N15	C16	H16	3.1°	0.3°
N15	C17	C18	H18	0.2°	0.1°
N15	C17	C22	H22	0.2°	0.3°
N15	C16	C12	H16	180.0°	179.7°
C16	N15	N14	N13	0.2°	0.2°
N15	C16	C12	N13	6.0°	0.4°
N15	C16	C12	C10	174.2°	179.9°
N14	N15	C16	C12	3.6°	0.3°
N15	N14	N13	C12	3.4°	0.0°
N14	N15	C16	H16	176.4°	180.0°
C16	C12	N13	N14	6.0°	0.2°
C16	C12	N13	C10	167.9°	179.8°
C16	C12	C10	C9	28.6°	179.7°
C16	C12	C10	S11	142.8°	0.1°
N14	N13	C12	C10	173.8°	180.0°
N13	C12	C10	C9	164.5°	0.0°
N13	C12	C10	S11	24.1°	179.7°
N13	C12	C16	H16	174.0°	179.9°
C12	C10	C9	S11	171.8°	179.7°
C12	C10	C9	C8	174.0°	180.0°
C12	C10	S11	C7	173.5°	180.0°
C12	C10	C9	H9	6.1°	0.0°
C10	C12	C16	H16	5.8°	0.2°
C10	C9	C8	H9	180.0°	180.0°
C9	C10	S11	C7	1.0°	0.3°
C10	C9	C8	C7	2.4°	0.0°
C10	C9	C8	H8	177.6°	179.9°
S11	C10	C9	C8	2.1°	0.3°
C10	S11	C7	C8	0.4°	0.3°
C10	S11	C7	S2	178.8°	179.9°
S11	C10	C9	H9	177.9°	179.7°
C9	C8	C7	S11	1.7°	0.3°
C9	C8	C7	H8	180.0°	179.9°
C9	C8	C7	S2	177.5°	180.0°
S11	C7	S2	O6	103.1°	23.2°
S11	C7	C8	S2	179.2°	179.8°
S11	C7	S2	O5	16.3°	156.1°
S11	C7	S2	N1	145.5°	90.3°
S11	C7	C8	H8	178.3°	179.8°
O6	S2	C7	C8	76.0°	156.5°
O6	S2	C7	O5	119.4°	132.9°
O6	S2	C7	N1	111.5°	113.5°
O6	S2	O5	N1	113.2°	123.0°
O6	S2	N1	H1N1	180.0°	126.5°
O6	S2	N1	H2N1	60.0°	53.8°
C8	C7	S2	O5	164.6°	23.6°
C8	C7	S2	N1	35.4°	90.0°
C7	C8	C9	H9	177.6°	180.0°
C7	S2	O5	N1	127.7°	114.1°
C7	S2	N1	H1N1	64.6°	120.0°
C7	S2	N1	H2N1	55.4°	59.7°
S2	C7	C8	H8	2.5°	0.0°
O5	S2	N1	H1N1	62.7°	6.5°
O5	S2	N1	H2N1	177.2°	173.3°
S2	N1	H1N1	H2N1	120.0°	179.8°
H8	C8	C9	H9	2.4°	0.1°
H18	C18	C19	H19	1.0°	0.1°
H21	C21	C22	H22	0.3°	0.2°
H124	C24	H224	H324	120.0°	120.0°

Release date:	2015-11-11
Definition date:	2015-10-22
Last modified:	2015-11-06
Release status:	REL
Processing site:	EBI
Derived from:	5FL5