OR8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C18	sing	1.74Å	1.75Å
C18	N19	sing	1.35Å	1.34Å	Aromatic
C18	C15	doub	1.36Å	1.37Å	Aromatic
N19	C26	sing	1.47Å	1.49Å
N19	N20	sing	1.40Å	1.40Å	Aromatic
N20	C21	doub	1.31Å	1.31Å	Aromatic
C21	C24	sing	1.51Å	1.50Å
C21	C15	sing	1.40Å	1.41Å	Aromatic
C15	S14	sing	1.76Å	1.77Å
S14	O16	doub	1.42Å	1.41Å
S14	O17	doub	1.42Å	1.42Å
S14	N13	sing	1.66Å	1.66Å
N13	C12	sing	1.47Å	1.47Å
C12	C5	sing	1.51Å	1.52Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.40Å	Aromatic
C4	C3	sing	1.38Å	1.37Å	Aromatic
C3	C2	doub	1.39Å	1.38Å	Aromatic
C2	C7	sing	1.48Å	1.48Å
C7	C11	doub	1.37Å	1.39Å	Aromatic
C7	C8	sing	1.42Å	1.41Å	Aromatic
C11	C22	sing	1.51Å	1.52Å
C11	O10	sing	1.34Å	1.32Å	Aromatic
O10	N9	sing	1.21Å	1.26Å	Aromatic
N9	C8	doub	1.30Å	1.31Å	Aromatic
C8	C23	sing	1.51Å	1.51Å
C26	H261	sing	1.09Å	1.10Å
C26	H262	sing	1.09Å	1.10Å
C26	H263	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C24	H243	sing	1.09Å	1.10Å
N13	H13	sing	0.97Å	1.00Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C22	H221	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
C22	H223	sing	1.09Å	1.10Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C23	H233	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C18	N19	121.9°	126.2°
CL	C18	C15	130.5°	126.1°
N19	C18	C15	107.6°	107.7°
C18	N19	C26	126.6°	126.0°
C18	N19	N20	108.8°	107.9°
C18	C15	C21	107.2°	107.9°
C18	C15	S14	129.3°	126.1°
C26	N19	N20	124.6°	126.0°
N19	C26	H261	109.5°	109.5°
N19	C26	H262	109.4°	109.5°
N19	C26	H263	109.5°	109.5°
N19	N20	C21	108.0°	108.3°
N20	C21	C24	124.9°	125.9°
N20	C21	C15	108.4°	108.2°
C24	C21	C15	126.7°	125.9°
C21	C24	H241	109.5°	109.4°
C21	C24	H242	109.5°	109.5°
C21	C24	H243	109.5°	109.4°
C21	C15	S14	123.5°	126.1°
C15	S14	O16	104.9°	106.4°
C15	S14	O17	104.2°	106.4°
C15	S14	N13	105.9°	107.2°
O16	S14	O17	125.4°	123.2°
O16	S14	N13	109.4°	106.4°
O17	S14	N13	105.4°	106.4°
S14	N13	C12	122.2°	120.0°
S14	N13	H13	106.2°	120.0°
N13	C12	C5	114.3°	109.5°
C12	N13	H13	106.2°	120.0°
N13	C12	H121	108.3°	109.5°
N13	C12	H122	108.3°	109.5°
C12	C5	C6	122.5°	119.9°
C12	C5	C4	118.3°	119.9°
C5	C12	H121	108.3°	109.5°
C5	C12	H122	108.2°	109.4°
C6	C5	C4	119.1°	120.2°
C5	C6	C1	119.6°	120.2°
C5	C6	H6	120.2°	119.9°
C5	C4	C3	122.0°	120.2°
C5	C4	H4	119.0°	119.9°
C6	C1	C2	120.2°	119.8°
C1	C6	H6	120.2°	119.9°
C6	C1	H1	119.9°	120.1°
C1	C2	C3	119.8°	119.8°
C1	C2	C7	121.7°	120.1°
C2	C1	H1	119.9°	120.1°
C4	C3	C2	119.3°	119.8°
C3	C4	H4	119.0°	119.9°
C4	C3	H3	120.4°	120.1°
C3	C2	C7	118.5°	120.1°
C2	C3	H3	120.3°	120.1°
C2	C7	C11	126.9°	128.2°
C2	C7	C8	126.7°	128.2°
C11	C7	C8	106.3°	103.7°
C7	C11	C22	126.7°	126.8°
C7	C11	O10	105.2°	106.3°
C7	C8	N9	105.0°	106.3°
C7	C8	C23	124.8°	126.9°
C22	C11	O10	128.1°	126.9°
C11	C22	H221	109.5°	109.4°
C11	C22	H222	109.5°	109.4°
C11	C22	H223	109.5°	109.5°
C11	O10	N9	111.9°	111.8°
O10	N9	C8	111.5°	112.0°
N9	C8	C23	130.1°	126.9°
C8	C23	H231	109.5°	109.5°
C8	C23	H232	109.5°	109.5°
C8	C23	H233	109.5°	109.5°
H261	C26	H262	109.5°	109.5°
H261	C26	H263	109.4°	109.4°
H262	C26	H263	109.5°	109.4°
H241	C24	H242	109.4°	109.5°
H241	C24	H243	109.5°	109.5°
H242	C24	H243	109.5°	109.5°
H121	C12	H122	109.5°	109.5°
H221	C22	H222	109.4°	109.5°
H221	C22	H223	109.5°	109.5°
H222	C22	H223	109.5°	109.5°
H231	C23	H232	109.4°	109.5°
H231	C23	H233	109.5°	109.4°
H232	C23	H233	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C18	N19	C15	179.9°	179.7°
CL	C18	N19	C26	0.8°	0.0°
CL	C18	N19	N20	179.9°	180.0°
CL	C18	C15	C21	179.6°	179.8°
CL	C18	C15	S14	1.9°	0.0°
C18	N19	C26	N20	178.9°	179.9°
C18	N19	N20	C21	0.7°	0.1°
N19	C18	C15	C21	0.3°	0.4°
N19	C18	C15	S14	178.0°	179.7°
C18	N19	C26	H261	178.9°	90.0°
C18	N19	C26	H262	58.9°	150.0°
C18	N19	C26	H263	61.1°	29.9°
C15	C18	N19	C26	179.3°	179.7°
C15	C18	N19	N20	0.2°	0.3°
C18	C15	C21	N20	0.7°	0.4°
C18	C15	C21	C24	179.6°	179.8°
C18	C15	C21	S14	177.9°	179.9°
C18	C15	S14	O16	137.7°	156.4°
C18	C15	S14	O17	4.3°	23.5°
C18	C15	S14	N13	106.6°	90.0°
C26	N19	N20	C21	179.8°	180.0°
N19	C26	H261	H262	120.0°	120.0°
N19	C26	H261	H263	120.0°	120.0°
N19	C26	H262	H263	120.0°	120.1°
N19	N20	C21	C24	179.8°	180.0°
N19	N20	C21	C15	0.9°	0.2°
N20	N19	C26	H261	0.0°	90.0°
N20	N19	C26	H262	120.0°	30.0°
N20	N19	C26	H263	120.0°	150.0°
N20	C21	C24	C15	178.7°	179.7°
N20	C21	C15	S14	178.6°	179.7°
N20	C21	C24	H241	0.0°	90.0°
N20	C21	C24	H242	120.0°	150.0°
N20	C21	C24	H243	120.0°	30.0°
C24	C21	C15	S14	2.5°	0.0°
C21	C24	H241	H242	120.0°	120.0°
C21	C24	H241	H243	120.0°	119.9°
C21	C24	H242	H243	120.0°	120.0°
C21	C15	S14	O16	44.9°	23.7°
C21	C15	S14	O17	178.3°	156.6°
C21	C15	S14	N13	70.7°	89.8°
C15	C21	C24	H241	178.7°	89.7°
C15	C21	C24	H242	61.3°	30.3°
C15	C21	C24	H243	58.7°	150.3°
C15	S14	O16	O17	120.1°	123.0°
C15	S14	O16	N13	113.2°	114.1°
C15	S14	O17	N13	111.3°	114.1°
C15	S14	N13	C12	77.4°	65.0°
C15	S14	N13	H13	160.8°	115.0°
O16	S14	O17	N13	128.2°	123.0°
O16	S14	N13	C12	170.0°	48.5°
O16	S14	N13	H13	48.2°	131.5°
O17	S14	N13	C12	32.7°	178.5°
O17	S14	N13	H13	89.1°	1.5°
S14	N13	C12	H13	121.8°	180.0°
S14	N13	C12	C5	67.1°	165.0°
S14	N13	C12	H121	53.6°	75.0°
S14	N13	C12	H122	172.2°	45.0°
N13	C12	C5	H121	120.7°	120.0°
N13	C12	C5	H122	120.7°	120.0°
N13	C12	C5	C6	49.0°	90.0°
N13	C12	C5	C4	134.8°	90.3°
N13	C12	H121	H122	117.8°	120.0°
C12	C5	C6	C4	176.2°	179.7°
C12	C5	C6	C1	179.3°	180.0°
C12	C5	C4	C3	178.6°	180.0°
C5	C12	N13	H13	171.1°	15.0°
C5	C12	H121	H122	117.8°	120.0°
C12	C5	C6	H6	0.7°	0.0°
C12	C5	C4	H4	1.4°	0.0°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	C2	2.2°	0.1°
C6	C5	C4	C3	2.3°	0.2°
C6	C5	C12	H121	169.8°	30.0°
C6	C5	C12	H122	71.6°	150.0°
C6	C5	C4	H4	177.8°	179.7°
C5	C6	C1	H1	177.8°	180.0°
C4	C5	C6	C1	3.1°	0.3°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.4°	0.0°
C4	C5	C12	H121	14.0°	149.8°
C4	C5	C12	H122	104.5°	29.7°
C4	C5	C6	H6	176.8°	179.8°
C5	C4	C3	H3	179.6°	179.9°
C6	C1	C2	H1	180.0°	180.0°
C6	C1	C2	C3	0.4°	0.2°
C6	C1	C2	C7	179.4°	180.0°
C1	C2	C3	C4	0.5°	0.3°
C1	C2	C3	C7	179.1°	179.8°
C1	C2	C7	C11	132.3°	115.0°
C1	C2	C7	C8	48.0°	65.3°
C2	C1	C6	H6	177.7°	180.0°
C1	C2	C3	H3	179.5°	179.7°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C7	178.5°	180.0°
C3	C2	C7	C11	46.8°	64.7°
C3	C2	C7	C8	132.9°	114.9°
C2	C3	C4	H4	179.6°	180.0°
C3	C2	C1	H1	179.6°	179.8°
C2	C7	C11	C8	179.7°	179.7°
C2	C7	C11	C22	0.7°	0.0°
C2	C7	C11	O10	179.6°	180.0°
C2	C7	C8	N9	179.6°	179.9°
C2	C7	C8	C23	0.3°	0.0°
C7	C2	C1	H1	0.6°	0.0°
C7	C2	C3	H3	1.5°	0.1°
C7	C11	C22	O10	178.6°	180.0°
C7	C11	O10	N9	1.4°	0.0°
C11	C7	C8	N9	0.1°	0.4°
C11	C7	C8	C23	179.4°	179.7°
C7	C11	C22	H221	178.6°	90.0°
C7	C11	C22	H222	58.6°	150.0°
C7	C11	C22	H223	61.4°	30.0°
C8	C7	C11	C22	179.5°	179.7°
C8	C7	C11	O10	0.7°	0.3°
C7	C8	N9	O10	1.0°	0.5°
C7	C8	N9	C23	179.2°	179.8°
C7	C8	C23	H231	179.1°	90.0°
C7	C8	C23	H232	59.1°	150.0°
C7	C8	C23	H233	60.9°	30.0°
C22	C11	O10	N9	179.8°	180.0°
C11	C22	H221	H222	120.0°	120.0°
C11	C22	H221	H223	120.0°	120.0°
C11	C22	H222	H223	120.0°	120.0°
C11	O10	N9	C8	1.6°	0.3°
O10	C11	C22	H221	0.0°	90.0°
O10	C11	C22	H222	120.0°	30.0°
O10	C11	C22	H223	120.0°	150.0°
O10	N9	C8	C23	179.8°	179.7°
N9	C8	C23	H231	0.0°	89.8°
N9	C8	C23	H232	120.0°	30.2°
N9	C8	C23	H233	120.0°	150.2°
C8	C23	H231	H232	120.0°	120.0°
C8	C23	H231	H233	120.0°	120.0°
C8	C23	H232	H233	120.0°	120.0°
H261	C26	H262	H263	120.0°	119.9°
H241	C24	H242	H243	120.0°	120.0°
H13	N13	C12	H121	68.2°	105.0°
H13	N13	C12	H122	50.4°	135.0°
H6	C6	C1	H1	2.3°	0.0°
H4	C4	C3	H3	0.4°	0.1°
H221	C22	H222	H223	120.0°	120.1°
H231	C23	H232	H233	120.0°	119.9°

Definition date:	2011-06-15
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZR7