Y0R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	S1	sing	1.66Å	1.61Å
O6	S1	doub	1.42Å	1.42Å
S1	C7	sing	1.76Å	1.68Å
S1	O5	doub	1.42Å	1.44Å
C7	C11	doub	1.33Å	1.40Å	Aromatic
C7	S8	sing	1.76Å	1.73Å	Aromatic
C11	C10	sing	1.38Å	1.43Å	Aromatic
S8	C9	sing	1.76Å	1.71Å	Aromatic
C10	C9	doub	1.35Å	1.40Å	Aromatic
C9	C12	sing	1.48Å	1.51Å
N16	C12	sing	1.34Å	1.35Å	Aromatic
N16	N15	doub	1.29Å	1.40Å	Aromatic
C12	C13	doub	1.36Å	1.39Å	Aromatic
N15	N14	sing	1.40Å	1.41Å	Aromatic
C13	N14	sing	1.36Å	1.35Å	Aromatic
N14	C24	sing	1.40Å	1.36Å
C29	C24	doub	1.39Å	1.42Å	Aromatic
C29	C28	sing	1.38Å	1.40Å	Aromatic
C24	C25	sing	1.39Å	1.41Å	Aromatic
C28	C27	doub	1.38Å	1.40Å	Aromatic
C25	C26	doub	1.38Å	1.40Å	Aromatic
C27	C26	sing	1.38Å	1.39Å	Aromatic
C27	C23	sing	1.51Å	1.51Å
N2	H1N2	sing	0.97Å	1.00Å
N2	H2N2	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C23	H123	sing	1.09Å	1.10Å
C23	H223	sing	1.09Å	1.10Å
C23	H323	sing	1.09Å	1.10Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	S1	O6	110.0°	106.4°
N2	S1	C7	112.5°	107.2°
N2	S1	O5	110.1°	106.4°
S1	N2	H1N2	109.5°	120.0°
S1	N2	H2N2	109.5°	120.0°
O6	S1	C7	110.5°	106.4°
O6	S1	O5	111.3°	123.2°
C7	S1	O5	102.3°	106.3°
S1	C7	C11	127.0°	125.1°
S1	C7	S8	121.8°	125.1°
C11	C7	S8	111.0°	109.8°
C7	C11	C10	112.1°	115.1°
C7	C11	H11	123.9°	122.5°
C7	S8	C9	92.8°	91.0°
C11	C10	C9	112.4°	114.7°
C11	C10	H10	123.8°	122.6°
C10	C11	H11	124.0°	122.4°
S8	C9	C10	111.7°	109.5°
S8	C9	C12	117.0°	125.3°
C10	C9	C12	131.2°	125.2°
C9	C10	H10	123.8°	122.7°
C9	C12	N16	119.5°	125.7°
C9	C12	C13	126.1°	125.7°
C12	N16	N15	106.4°	109.9°
N16	C12	C13	114.0°	108.6°
N16	N15	N14	103.6°	108.4°
C12	C13	N14	101.6°	106.6°
C12	C13	H13	129.2°	126.7°
N15	N14	C13	114.3°	106.5°
N15	N14	C24	120.1°	126.7°
C13	N14	C24	125.6°	126.7°
N14	C13	H13	129.2°	126.7°
N14	C24	C29	122.7°	120.1°
N14	C24	C25	123.2°	120.0°
C24	C29	C28	123.3°	119.9°
C29	C24	C25	114.1°	119.9°
C24	C29	H29	118.4°	120.1°
C29	C28	C27	120.0°	120.1°
C29	C28	H28	120.0°	120.0°
C28	C29	H29	118.3°	120.0°
C24	C25	C26	123.0°	119.9°
C24	C25	H25	118.5°	120.0°
C28	C27	C26	118.3°	120.1°
C28	C27	C23	121.4°	119.9°
C27	C28	H28	120.0°	119.9°
C25	C26	C27	121.2°	120.1°
C26	C25	H25	118.4°	120.0°
C25	C26	H26	119.4°	120.0°
C26	C27	C23	120.3°	120.0°
C27	C26	H26	119.4°	119.9°
C27	C23	H123	109.5°	109.5°
C27	C23	H223	109.5°	109.5°
C27	C23	H323	109.4°	109.5°
H1N2	N2	H2N2	109.5°	120.0°
H123	C23	H223	109.5°	109.5°
H123	C23	H323	109.4°	109.4°
H223	C23	H323	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	S1	O6	C7	124.8°	114.1°
N2	S1	O6	O5	122.3°	123.0°
N2	S1	C7	O5	118.0°	113.5°
N2	S1	C7	C11	48.9°	90.0°
N2	S1	C7	S8	135.7°	89.7°
S1	N2	H1N2	H2N2	120.0°	179.9°
O6	S1	C7	O5	118.6°	132.9°
O6	S1	C7	C11	172.3°	156.5°
O6	S1	C7	S8	12.3°	23.9°
O6	S1	N2	H1N2	180.0°	36.5°
O6	S1	N2	H2N2	60.0°	143.6°
S1	C7	C11	S8	175.8°	179.7°
S1	C7	C11	C10	176.7°	179.8°
S1	C7	S8	C9	177.6°	180.0°
C7	S1	N2	H1N2	56.3°	150.0°
C7	S1	N2	H2N2	176.3°	30.0°
S1	C7	C11	H11	3.3°	0.0°
O5	S1	C7	C11	69.1°	23.5°
O5	S1	C7	S8	106.3°	156.8°
O5	S1	N2	H1N2	57.0°	96.5°
O5	S1	N2	H2N2	63.0°	83.5°
C7	C11	C10	H11	180.0°	179.8°
C11	C7	S8	C9	1.5°	0.3°
C7	C11	C10	C9	0.3°	0.5°
C7	C11	C10	H10	179.7°	179.8°
S8	C7	C11	C10	0.9°	0.5°
C7	S8	C9	C10	1.7°	0.0°
C7	S8	C9	C12	177.5°	180.0°
S8	C7	C11	H11	179.1°	179.7°
C11	C10	C9	S8	1.4°	0.3°
C11	C10	C9	H10	180.0°	179.7°
C11	C10	C9	C12	176.5°	179.7°
S8	C9	C10	C12	175.1°	180.0°
S8	C9	C12	N16	16.6°	179.7°
S8	C9	C12	C13	154.7°	0.0°
S8	C9	C10	H10	178.6°	180.0°
C10	C9	C12	N16	168.6°	0.3°
C10	C9	C12	C13	20.1°	180.0°
C9	C10	C11	H11	179.7°	179.7°
C9	C12	N16	C13	172.3°	179.8°
C9	C12	N16	N15	176.2°	179.8°
C9	C12	C13	N14	175.4°	180.0°
C12	C9	C10	H10	3.5°	0.0°
C9	C12	C13	H13	4.5°	0.0°
C12	N16	N15	N14	2.3°	0.4°
N16	C12	C13	N14	3.7°	0.3°
N16	C12	C13	H13	176.2°	179.8°
N15	N16	C12	C13	3.9°	0.4°
N16	N15	N14	C13	0.1°	0.3°
N16	N15	N14	C24	179.1°	179.7°
C12	C13	N14	N15	2.1°	0.0°
C12	C13	N14	H13	180.0°	179.9°
C12	C13	N14	C24	178.8°	180.0°
N15	N14	C13	C24	179.1°	180.0°
N15	N14	C24	C29	23.3°	179.6°
N15	N14	C24	C25	155.3°	0.0°
N15	N14	C13	H13	177.9°	179.9°
C13	N14	C24	C29	157.6°	0.4°
C13	N14	C24	C25	23.8°	180.0°
N14	C24	C29	C25	178.7°	179.6°
N14	C24	C29	C28	179.4°	179.7°
N14	C24	C25	C26	179.7°	180.0°
C24	N14	C13	H13	1.2°	0.1°
N14	C24	C25	H25	0.4°	0.1°
N14	C24	C29	H29	0.6°	0.1°
C24	C29	C28	H29	180.0°	179.7°
C24	C29	C28	C27	0.3°	0.7°
C29	C24	C25	C26	0.9°	0.4°
C29	C24	C25	H25	179.1°	179.7°
C24	C29	C28	H28	179.7°	179.7°
C28	C29	C24	C25	0.7°	0.7°
C29	C28	C27	H28	180.0°	179.6°
C29	C28	C27	C26	0.0°	0.4°
C29	C28	C27	C23	179.7°	179.7°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	C27	0.7°	0.1°
C24	C25	C26	H26	179.3°	180.0°
C25	C24	C29	H29	179.3°	179.7°
C28	C27	C26	C25	0.2°	0.1°
C28	C27	C26	C23	179.7°	179.9°
C28	C27	C23	H123	89.8°	90.1°
C28	C27	C23	H223	150.2°	30.0°
C28	C27	C23	H323	30.2°	150.0°
C28	C27	C26	H26	179.8°	180.0°
C27	C28	C29	H29	179.8°	179.7°
C25	C26	C27	H26	180.0°	179.9°
C25	C26	C27	C23	179.5°	180.0°
C26	C27	C23	H123	89.8°	90.0°
C26	C27	C23	H223	30.2°	149.9°
C26	C27	C23	H323	150.2°	29.9°
C27	C26	C25	H25	179.3°	180.0°
C26	C27	C28	H28	180.0°	180.0°
C27	C23	H123	H223	120.0°	120.0°
C27	C23	H123	H323	120.0°	120.0°
C27	C23	H223	H323	120.0°	120.0°
C23	C27	C26	H26	0.5°	0.1°
C23	C27	C28	H28	0.3°	0.1°
H10	C10	C11	H11	0.3°	0.0°
H123	C23	H223	H323	120.0°	120.0°
H25	C25	C26	H26	0.7°	0.1°
H28	C28	C29	H29	0.2°	0.0°

Release date:	2015-11-11
Definition date:	2015-10-22
Last modified:	2015-11-06
Release status:	REL
Processing site:	EBI
Derived from:	5FL6