RNK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C08	S10	sing	1.76Å	1.72Å	Aromatic
C08	C06	doub	1.33Å	1.35Å	Aromatic
S10	C11	sing	1.76Å	1.73Å	Aromatic
C06	C05	sing	1.38Å	1.43Å	Aromatic
C11	C05	doub	1.33Å	1.37Å	Aromatic
C11	C12	sing	1.51Å	1.52Å
C05	C01	sing	1.51Å	1.50Å
C12	N15	sing	1.46Å	1.45Å
CL2	C28	sing	1.74Å	1.71Å
N15	C17	sing	1.38Å	1.35Å
C17	C28	doub	1.38Å	1.38Å
C17	C18	sing	1.41Å	1.44Å
C28	C26	sing	1.40Å	1.43Å
C26	O27	doub	1.22Å	1.23Å
C26	N21	sing	1.35Å	1.38Å
C18	N20	doub	1.30Å	1.29Å
N21	N20	sing	1.40Å	1.36Å
N21	C22	sing	1.47Å	1.46Å
C22	H1	sing	1.09Å	1.10Å
C22	H2	sing	1.09Å	1.10Å
C22	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C01	H6	sing	1.09Å	1.10Å
C06	H7	sing	1.08Å	1.08Å
C08	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
N15	H11	sing	0.97Å	1.00Å
C18	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S10	C08	C06	111.6°	109.6°
C08	S10	C11	91.9°	91.0°
S10	C08	H8	124.2°	125.2°
C08	C06	C05	113.2°	115.0°
C08	C06	H7	123.4°	122.5°
C06	C08	H8	124.2°	125.3°
S10	C11	C05	111.0°	109.6°
S10	C11	C12	120.5°	125.2°
C06	C05	C11	112.2°	114.9°
C06	C05	C01	123.2°	122.6°
C05	C06	H7	123.4°	122.5°
C05	C11	C12	128.5°	125.2°
C11	C05	C01	124.5°	122.6°
C11	C12	N15	113.5°	109.5°
C11	C12	H9	108.5°	109.4°
C11	C12	H10	108.5°	109.5°
C05	C01	H4	109.5°	109.4°
C05	C01	H5	109.4°	109.5°
C05	C01	H6	109.5°	109.5°
C12	N15	C17	124.6°	120.0°
N15	C12	H9	108.4°	109.5°
N15	C12	H10	108.4°	109.5°
C12	N15	H11	105.5°	120.0°
CL2	C28	C17	120.1°	120.5°
CL2	C28	C26	116.8°	120.4°
N15	C17	C28	124.2°	120.3°
N15	C17	C18	121.2°	120.3°
C17	N15	H11	105.6°	120.0°
C28	C17	C18	114.6°	119.4°
C17	C28	C26	123.0°	119.1°
C17	C18	N20	124.9°	120.4°
C17	C18	H12	117.5°	119.8°
C28	C26	O27	124.3°	120.2°
C28	C26	N21	114.2°	119.5°
O27	C26	N21	121.4°	120.2°
C26	N21	N20	125.3°	120.5°
C26	N21	C22	119.9°	119.7°
C18	N20	N21	117.9°	121.1°
N20	C18	H12	117.5°	119.8°
N20	N21	C22	114.8°	119.8°
N21	C22	H1	109.5°	109.5°
N21	C22	H2	109.5°	109.4°
N21	C22	H3	109.5°	109.4°
H1	C22	H2	109.5°	109.5°
H1	C22	H3	109.5°	109.5°
H2	C22	H3	109.4°	109.4°
H4	C01	H5	109.5°	109.5°
H4	C01	H6	109.5°	109.4°
H5	C01	H6	109.5°	109.5°
H9	C12	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S10	C08	C06	H8	180.0°	179.8°
S10	C08	C06	C05	0.2°	0.0°
C08	S10	C11	C05	0.2°	0.3°
C08	S10	C11	C12	179.6°	180.0°
S10	C08	C06	H7	179.9°	180.0°
C06	C08	S10	C11	0.2°	0.2°
C08	C06	C05	H7	180.0°	180.0°
C08	C06	C05	C11	0.0°	0.3°
C08	C06	C05	C01	179.1°	179.9°
S10	C11	C05	C06	0.1°	0.4°
S10	C11	C05	C12	179.3°	179.7°
S10	C11	C05	C01	179.0°	179.9°
S10	C11	C12	N15	55.6°	90.0°
C11	S10	C08	H8	179.8°	179.9°
S10	C11	C12	H9	176.2°	30.0°
S10	C11	C12	H10	65.0°	150.0°
C06	C05	C11	C01	179.1°	179.7°
C06	C05	C11	C12	179.4°	179.9°
C06	C05	C01	H4	89.5°	90.0°
C06	C05	C01	H5	150.5°	150.0°
C06	C05	C01	H6	30.5°	29.9°
C05	C06	C08	H8	179.9°	179.8°
C05	C11	C12	N15	125.2°	89.6°
C11	C05	C01	H4	89.5°	90.3°
C11	C05	C01	H5	30.5°	29.7°
C11	C05	C01	H6	150.5°	149.7°
C11	C05	C06	H7	180.0°	179.8°
C05	C11	C12	H9	4.6°	150.4°
C05	C11	C12	H10	114.3°	30.4°
C12	C11	C05	C01	0.3°	0.3°
C11	C12	N15	H9	120.6°	120.0°
C11	C12	N15	H10	120.6°	120.0°
C11	C12	N15	C17	56.9°	180.0°
C11	C12	H9	H10	118.2°	120.0°
C11	C12	N15	H11	179.0°	0.1°
C05	C01	H4	H5	120.0°	120.0°
C05	C01	H4	H6	120.0°	120.0°
C05	C01	H5	H6	120.0°	120.1°
C01	C05	C06	H7	0.9°	0.1°
C12	N15	C17	H11	122.1°	179.9°
C12	N15	C17	C28	156.4°	180.0°
C12	N15	C17	C18	25.0°	0.2°
N15	C12	H9	H10	118.1°	120.0°
CL2	C28	C17	N15	2.1°	0.2°
CL2	C28	C17	C26	174.9°	180.0°
CL2	C28	C17	C18	179.2°	180.0°
CL2	C28	C26	O27	2.0°	0.0°
CL2	C28	C26	N21	178.6°	180.0°
N15	C17	C28	C18	178.7°	179.8°
N15	C17	C28	C26	177.0°	179.8°
N15	C17	C18	N20	178.5°	179.7°
C17	N15	C12	H9	63.7°	60.0°
C17	N15	C12	H10	177.5°	59.9°
N15	C17	C18	H12	1.6°	0.2°
C17	C28	C26	O27	177.1°	180.0°
C17	C28	C26	N21	3.5°	0.0°
C28	C17	C18	N20	2.7°	0.0°
C28	C17	N15	H11	81.6°	0.0°
C28	C17	C18	H12	177.2°	180.0°
C18	C17	C28	C26	4.2°	0.0°
C17	C18	N20	H12	180.0°	180.0°
C17	C18	N20	N21	0.5°	0.0°
C18	C17	N15	H11	97.1°	179.7°
C28	C26	O27	N21	179.4°	180.0°
C28	C26	N21	N20	1.1°	0.0°
C28	C26	N21	C22	179.7°	180.0°
O27	C26	N21	N20	179.5°	180.0°
O27	C26	N21	C22	0.8°	0.0°
C26	N21	N20	C18	0.4°	0.0°
C26	N21	N20	C22	178.7°	180.0°
C26	N21	C22	H1	178.8°	90.0°
C26	N21	C22	H2	61.2°	150.0°
C26	N21	C22	H3	58.8°	30.0°
C18	N20	N21	C22	178.4°	180.0°
N20	N21	C22	H1	0.0°	90.0°
N20	N21	C22	H2	120.0°	30.1°
N20	N21	C22	H3	120.0°	150.0°
N21	N20	C18	H12	179.5°	180.0°
N21	C22	H1	H2	120.0°	120.0°
N21	C22	H1	H3	120.0°	120.0°
N21	C22	H2	H3	120.0°	119.9°
H1	C22	H2	H3	120.0°	120.0°
H4	C01	H5	H6	120.0°	120.0°
H7	C06	C08	H8	0.1°	0.2°
H9	C12	N15	H11	58.4°	120.0°
H10	C12	N15	H11	60.4°	120.0°

Release date:	2017-12-20
Definition date:	2016-12-06
Last modified:	2017-12-15
Release status:	REL
Processing site:	EBI
Derived from:	5MKZ