LPW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OSA	S1	doub	1.42Å	1.39Å
C23	C22	sing	1.51Å	1.53Å
C23	C24	sing	1.51Å	1.51Å
N1	C24	sing	1.35Å	1.29Å
N1	ON1	sing	1.42Å	1.36Å
OSB	S1	doub	1.42Å	1.41Å
S1	C17	sing	1.76Å	1.69Å
S1	C13	sing	1.76Å	1.65Å
C22	C17	doub	1.38Å	1.39Å	Aromatic
C22	C21	sing	1.38Å	1.36Å	Aromatic
C24	O3	doub	1.21Å	1.26Å
C17	C18	sing	1.38Å	1.43Å	Aromatic
C21	C20	doub	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	C11	sing	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.36Å	Aromatic
C20	C19	sing	1.38Å	1.33Å	Aromatic
C11	C10	doub	1.39Å	1.36Å	Aromatic
C14	C15	doub	1.38Å	1.40Å	Aromatic
C10	C15	sing	1.39Å	1.44Å	Aromatic
C10	C4	sing	1.48Å	1.49Å
C3	C4	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.43Å	Aromatic
C1	OA	sing	1.36Å	1.36Å
OA	C8	sing	1.43Å	1.44Å
N1	H1	sing	0.97Å	1.00Å
ON1	H2	sing	0.97Å	0.95Å
C23	H3	sing	1.09Å	1.10Å
C23	H4	sing	1.09Å	1.10Å
C21	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.08Å	1.08Å
C19	H7	sing	1.08Å	1.08Å
C18	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
C6	H18	sing	1.08Å	1.08Å
C5	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OSA	S1	OSB	115.2°	123.1°
OSA	S1	C17	112.3°	106.4°
OSA	S1	C13	110.4°	106.4°
C22	C23	C24	108.5°	109.5°
C23	C22	C17	123.8°	120.0°
C23	C22	C21	116.2°	120.0°
C22	C23	H3	109.7°	109.5°
C22	C23	H4	109.7°	109.5°
C23	C24	N1	113.8°	120.0°
C23	C24	O3	120.9°	120.0°
C24	C23	H3	109.7°	109.5°
C24	C23	H4	109.7°	109.5°
C24	N1	ON1	114.1°	120.0°
N1	C24	O3	125.1°	120.0°
C24	N1	H1	123.0°	119.9°
ON1	N1	H1	123.0°	120.1°
N1	ON1	H2	109.5°	114.0°
OSB	S1	C17	104.9°	106.4°
OSB	S1	C13	105.8°	106.4°
C17	S1	C13	107.9°	107.2°
S1	C17	C22	125.6°	120.0°
S1	C17	C18	117.3°	120.0°
S1	C13	C12	120.8°	119.9°
S1	C13	C14	122.1°	119.9°
C17	C22	C21	119.9°	120.0°
C22	C17	C18	117.1°	120.0°
C22	C21	C20	121.9°	120.0°
C22	C21	H5	119.1°	119.9°
C17	C18	C19	120.1°	120.0°
C17	C18	H8	119.9°	120.0°
C21	C20	C19	119.3°	120.0°
C20	C21	H5	119.1°	120.0°
C21	C20	H6	120.3°	120.0°
C13	C12	C11	121.8°	120.1°
C12	C13	C14	116.8°	120.2°
C13	C12	H9	119.1°	119.9°
C12	C11	C10	122.6°	119.9°
C11	C12	H9	119.1°	119.9°
C12	C11	H10	118.7°	120.1°
C13	C14	C15	121.2°	120.2°
C13	C14	H12	119.4°	119.9°
C18	C19	C20	121.7°	120.0°
C18	C19	H7	119.1°	120.0°
C19	C18	H8	120.0°	120.0°
C19	C20	H6	120.3°	120.0°
C20	C19	H7	119.1°	120.0°
C11	C10	C15	117.1°	119.8°
C11	C10	C4	126.1°	120.1°
C10	C11	H10	118.7°	120.1°
C14	C15	C10	120.3°	119.8°
C14	C15	H11	119.9°	120.1°
C15	C14	H12	119.4°	120.0°
C15	C10	C4	115.7°	120.1°
C10	C15	H11	119.9°	120.1°
C10	C4	C3	114.8°	120.1°
C10	C4	C5	124.6°	120.1°
C4	C3	C2	120.2°	120.0°
C3	C4	C5	119.2°	119.8°
C4	C3	H13	119.9°	120.0°
C3	C2	C1	121.3°	120.0°
C2	C3	H13	119.9°	120.0°
C3	C2	H14	119.4°	120.0°
C4	C5	C6	120.4°	120.0°
C4	C5	H19	119.8°	120.0°
C2	C1	C6	117.2°	120.1°
C2	C1	OA	119.2°	119.9°
C1	C2	H14	119.3°	120.0°
C5	C6	C1	121.1°	120.1°
C5	C6	H18	119.5°	120.0°
C6	C5	H19	119.8°	120.0°
C6	C1	OA	123.5°	119.9°
C1	C6	H18	119.5°	119.9°
C1	OA	C8	118.9°	117.0°
OA	C8	H15	109.5°	109.4°
OA	C8	H16	109.4°	109.4°
OA	C8	H17	109.5°	109.4°
H3	C23	H4	109.5°	109.5°
H15	C8	H16	109.5°	109.5°
H15	C8	H17	109.5°	109.5°
H16	C8	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OSA	S1	OSB	C17	123.9°	122.9°
OSA	S1	OSB	C13	122.2°	123.0°
OSA	S1	C17	C13	121.8°	113.6°
OSA	S1	C17	C22	28.1°	34.3°
OSA	S1	C17	C18	153.6°	145.9°
OSA	S1	C13	C12	4.1°	13.7°
OSA	S1	C13	C14	177.3°	166.6°
C22	C23	C24	H3	119.8°	120.0°
C22	C23	C24	H4	119.8°	120.0°
C22	C23	C24	N1	150.5°	175.2°
C23	C22	C17	S1	1.2°	0.1°
C23	C22	C17	C21	179.4°	179.8°
C22	C23	C24	O3	33.5°	5.1°
C23	C22	C17	C18	179.5°	179.7°
C23	C22	C21	C20	179.6°	180.0°
C22	C23	H3	H4	120.4°	120.0°
C23	C22	C21	H5	0.5°	0.0°
C23	C24	N1	O3	175.8°	179.7°
C23	C24	N1	ON1	175.9°	175.1°
C24	C23	C22	C17	90.9°	88.2°
C24	C23	C22	C21	88.5°	91.6°
C23	C24	N1	H1	4.2°	4.8°
C24	C23	H3	H4	120.5°	120.0°
C24	N1	ON1	H1	180.0°	179.9°
C24	N1	ON1	H2	0.0°	180.0°
N1	C24	C23	H3	89.7°	55.2°
N1	C24	C23	H4	30.6°	64.9°
ON1	N1	C24	O3	0.1°	5.2°
OSB	S1	C17	C13	112.4°	113.5°
OSB	S1	C17	C22	153.9°	167.2°
OSB	S1	C17	C18	27.8°	13.0°
OSB	S1	C13	C12	121.1°	146.6°
OSB	S1	C13	C14	52.1°	33.6°
S1	C17	C22	C18	178.3°	179.8°
S1	C17	C22	C21	178.2°	179.7°
C17	S1	C13	C12	127.1°	99.9°
C17	S1	C13	C14	59.8°	79.9°
S1	C17	C18	C19	177.7°	179.7°
S1	C17	C18	H8	2.3°	0.0°
C13	S1	C17	C22	93.7°	79.2°
C13	S1	C17	C18	84.6°	100.6°
S1	C13	C12	C14	173.5°	179.7°
S1	C13	C12	C11	173.6°	180.0°
S1	C13	C14	C15	172.4°	179.7°
S1	C13	C12	H9	6.4°	0.0°
S1	C13	C14	H12	7.6°	0.0°
C17	C22	C21	C20	0.1°	0.2°
C22	C17	C18	C19	0.8°	0.5°
C17	C22	C23	H3	149.2°	31.9°
C17	C22	C23	H4	29.0°	151.8°
C17	C22	C21	H5	179.9°	179.8°
C22	C17	C18	H8	179.2°	179.8°
C21	C22	C17	C18	0.1°	0.5°
C22	C21	C20	H5	180.0°	180.0°
C22	C21	C20	C19	0.8°	0.0°
C21	C22	C23	H3	31.4°	148.4°
C21	C22	C23	H4	151.6°	28.4°
C22	C21	C20	H6	179.2°	180.0°
O3	C24	N1	H1	180.0°	174.9°
O3	C24	C23	H3	86.3°	125.1°
O3	C24	C23	H4	153.4°	114.9°
C17	C18	C19	H8	180.0°	179.7°
C17	C18	C19	C20	1.5°	0.3°
C17	C18	C19	H7	178.5°	179.8°
C21	C20	C19	C18	1.5°	0.1°
C21	C20	C19	H6	180.0°	180.0°
C21	C20	C19	H7	178.6°	179.9°
C13	C12	C11	H9	180.0°	180.0°
C13	C12	C11	C10	2.2°	0.0°
C12	C13	C14	C15	1.0°	0.5°
C13	C12	C11	H10	177.8°	180.0°
C12	C13	C14	H12	179.0°	179.7°
C11	C12	C13	C14	0.2°	0.3°
C12	C11	C10	H10	180.0°	180.0°
C12	C11	C10	C15	5.4°	0.0°
C12	C11	C10	C4	172.5°	180.0°
C13	C14	C15	H12	180.0°	179.7°
C13	C14	C15	C10	4.4°	0.5°
C14	C13	C12	H9	179.8°	179.8°
C13	C14	C15	H11	175.6°	179.7°
C18	C19	C20	H7	180.0°	179.9°
C18	C19	C20	H6	178.5°	179.9°
C19	C20	C21	H5	179.2°	180.0°
C20	C19	C18	H8	178.5°	180.0°
C11	C10	C15	C14	6.4°	0.3°
C11	C10	C15	C4	168.5°	180.0°
C11	C10	C4	C3	37.8°	0.3°
C11	C10	C4	C5	155.6°	180.0°
C10	C11	C12	H9	177.8°	180.0°
C11	C10	C15	H11	173.6°	180.0°
C14	C15	C10	H11	180.0°	179.8°
C14	C15	C10	C4	174.9°	179.8°
C15	C10	C4	C3	129.5°	179.7°
C15	C10	C4	C5	37.1°	0.0°
C15	C10	C11	H10	174.7°	180.0°
C10	C15	C14	H12	175.7°	179.7°
C10	C4	C3	C5	167.4°	179.7°
C10	C4	C3	C2	174.4°	180.0°
C10	C4	C5	C6	173.6°	179.7°
C4	C10	C11	H10	7.5°	0.0°
C4	C10	C15	H11	5.0°	0.0°
C10	C4	C3	H13	5.6°	0.0°
C10	C4	C5	H19	6.4°	0.0°
C4	C3	C2	H13	180.0°	179.9°
C4	C3	C2	C1	6.5°	0.0°
C3	C4	C5	C6	7.5°	0.7°
C4	C3	C2	H14	173.5°	180.0°
C3	C4	C5	H19	172.5°	179.7°
C2	C3	C4	C5	7.0°	0.3°
C3	C2	C1	H14	180.0°	180.0°
C3	C2	C1	C6	6.0°	0.0°
C3	C2	C1	OA	177.9°	180.0°
C4	C5	C6	H19	180.0°	179.6°
C4	C5	C6	C1	7.4°	0.6°
C5	C4	C3	H13	173.0°	179.7°
C4	C5	C6	H18	172.6°	179.7°
C2	C1	C6	C5	6.5°	0.3°
C2	C1	C6	OA	175.9°	180.0°
C2	C1	OA	C8	164.7°	180.0°
C1	C2	C3	H13	173.5°	179.9°
C2	C1	C6	H18	173.5°	180.0°
C5	C6	C1	H18	180.0°	179.7°
C5	C6	C1	OA	177.7°	179.6°
C6	C1	OA	C8	19.5°	0.0°
C6	C1	C2	H14	174.0°	180.0°
C1	C6	C5	H19	172.6°	179.7°
OA	C1	C2	H14	2.1°	0.0°
C1	OA	C8	H15	180.0°	180.0°
C1	OA	C8	H16	60.0°	60.0°
C1	OA	C8	H17	60.0°	60.0°
OA	C1	C6	H18	2.3°	0.0°
OA	C8	H15	H16	120.0°	120.0°
OA	C8	H15	H17	120.0°	120.0°
OA	C8	H16	H17	120.0°	120.0°
H1	N1	ON1	H2	180.0°	0.1°
H5	C21	C20	H6	0.8°	0.0°
H6	C20	C19	H7	1.4°	0.1°
H7	C19	C18	H8	1.4°	0.1°
H9	C12	C11	H10	2.2°	0.0°
H11	C15	C14	H12	4.4°	0.0°
H13	C3	C2	H14	6.5°	0.1°
H15	C8	H16	H17	120.0°	120.0°
H18	C6	C5	H19	7.4°	0.1°

Release date:	2018-05-16
Definition date:	2017-10-05
Last modified:	2018-05-11
Release status:	REL
Processing site:	EBI
Derived from:	6ENM