6HW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.41Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.37Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.48Å	1.50Å
C8	C19	doub	1.39Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C10	C9	doub	1.39Å	1.39Å	Aromatic
C10	N11	sing	1.40Å	1.41Å
C10	C17	sing	1.39Å	1.39Å	Aromatic
C12	N11	sing	1.39Å	1.36Å
C12	N13	doub	1.30Å	1.31Å	Aromatic
C12	S16	sing	1.71Å	1.74Å	Aromatic
C14	C15	doub	1.33Å	1.34Å	Aromatic
C14	N13	sing	1.32Å	1.38Å	Aromatic
C15	S16	sing	1.76Å	1.71Å	Aromatic
C19	C18	sing	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.51Å	1.51Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
C1	H23	sing	1.09Å	1.10Å
C1	H21	sing	1.09Å	1.10Å
C1	H22	sing	1.09Å	1.10Å
C3	H24	sing	1.08Å	1.08Å
C5	H26	sing	1.08Å	1.08Å
C6	H27	sing	1.08Å	1.08Å
C14	H30	sing	1.08Å	1.08Å
C15	H31	sing	1.08Å	1.08Å
C4	H25	sing	1.08Å	1.08Å
C9	H28	sing	1.08Å	1.08Å
N11	H29	sing	0.97Å	1.00Å
C17	H32	sing	1.08Å	1.08Å
C18	H33	sing	1.08Å	1.08Å
C20	H34	sing	1.09Å	1.10Å
C20	H35	sing	1.09Å	1.10Å
C20	H36	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.0°	120.1°
C1	C2	C7	121.8°	120.0°
C2	C1	H23	109.5°	109.5°
C2	C1	H21	109.5°	109.5°
C2	C1	H22	109.4°	109.5°
C3	C2	C7	119.2°	119.9°
C2	C3	C4	120.6°	120.1°
C2	C3	H24	119.7°	119.9°
C2	C7	C6	118.9°	119.7°
C2	C7	C8	122.8°	120.1°
C3	C4	C5	120.3°	120.3°
C4	C3	H24	119.7°	120.0°
C3	C4	H25	119.9°	119.9°
C6	C5	C4	120.3°	120.1°
C5	C6	C7	120.7°	119.9°
C6	C5	H26	119.9°	119.9°
C5	C6	H27	119.6°	120.1°
C4	C5	H26	119.8°	120.0°
C5	C4	H25	119.9°	119.8°
C6	C7	C8	118.2°	120.1°
C7	C6	H27	119.6°	120.0°
C7	C8	C19	125.2°	120.1°
C7	C8	C9	115.8°	120.1°
C19	C8	C9	119.1°	119.9°
C8	C19	C18	119.1°	120.0°
C8	C19	C20	121.5°	120.0°
C8	C9	C10	121.9°	119.8°
C8	C9	H28	119.0°	120.1°
C9	C10	N11	118.5°	120.0°
C9	C10	C17	118.9°	120.0°
C10	C9	H28	119.1°	120.1°
N11	C10	C17	122.6°	120.0°
C10	N11	C12	130.3°	120.0°
C10	N11	H29	114.9°	120.0°
C10	C17	C18	120.1°	120.1°
C10	C17	H32	119.9°	119.9°
N11	C12	N13	121.7°	124.9°
N11	C12	S16	123.6°	125.0°
C12	N11	H29	114.8°	120.0°
N13	C12	S16	114.7°	110.1°
C12	N13	C14	111.1°	116.9°
C12	S16	C15	87.8°	90.4°
C15	C14	N13	113.6°	114.6°
C14	C15	S16	112.8°	108.1°
C15	C14	H30	123.2°	122.7°
C14	C15	H31	123.6°	125.9°
N13	C14	H30	123.2°	122.7°
S16	C15	H31	123.7°	126.0°
C18	C19	C20	119.4°	120.0°
C19	C18	C17	120.9°	120.2°
C19	C18	H33	119.6°	119.9°
C19	C20	H34	109.5°	109.4°
C19	C20	H35	109.5°	109.5°
C19	C20	H36	109.5°	109.5°
C18	C17	H32	119.9°	120.0°
C17	C18	H33	119.5°	119.9°
H23	C1	H21	109.5°	109.5°
H23	C1	H22	109.5°	109.5°
H21	C1	H22	109.5°	109.4°
H34	C20	H35	109.4°	109.5°
H34	C20	H36	109.5°	109.4°
H35	C20	H36	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	179.6°	179.7°
C1	C2	C3	C4	179.8°	180.0°
C1	C2	C7	C6	179.0°	180.0°
C1	C2	C7	C8	2.1°	0.0°
C2	C1	H23	H21	120.0°	120.0°
C2	C1	H23	H22	120.0°	120.0°
C2	C1	H21	H22	120.0°	120.0°
C1	C2	C3	H24	0.2°	0.0°
C2	C3	C4	H24	180.0°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C3	C2	C7	C6	0.5°	0.2°
C3	C2	C7	C8	177.4°	179.8°
C3	C2	C1	H23	90.2°	84.3°
C3	C2	C1	H21	149.8°	155.6°
C3	C2	C1	H22	29.8°	35.7°
C2	C3	C4	H25	179.5°	180.0°
C7	C2	C3	C4	0.6°	0.2°
C2	C7	C6	C5	1.9°	0.0°
C2	C7	C6	C8	177.0°	180.0°
C2	C7	C8	C19	81.9°	68.6°
C2	C7	C8	C9	98.9°	111.7°
C7	C2	C1	H23	90.2°	95.9°
C7	C2	C1	H21	29.8°	24.1°
C7	C2	C1	H22	149.8°	144.1°
C7	C2	C3	H24	179.4°	179.7°
C2	C7	C6	H27	178.1°	179.7°
C3	C4	C5	C6	0.8°	0.3°
C3	C4	C5	H25	180.0°	179.9°
C3	C4	C5	H26	179.2°	180.0°
C6	C5	C4	H26	180.0°	179.7°
C5	C6	C7	H27	180.0°	179.7°
C5	C6	C7	C8	178.9°	180.0°
C6	C5	C4	H25	179.2°	179.8°
C4	C5	C6	C7	2.0°	0.3°
C5	C4	C3	H24	179.5°	180.0°
C4	C5	C6	H27	178.0°	180.0°
C6	C7	C8	C19	101.2°	111.4°
C6	C7	C8	C9	78.0°	68.3°
C7	C6	C5	H26	178.0°	180.0°
C7	C8	C19	C9	179.2°	179.8°
C7	C8	C9	C10	179.1°	180.0°
C7	C8	C19	C18	179.7°	180.0°
C7	C8	C19	C20	0.3°	0.0°
C8	C7	C6	H27	1.1°	0.3°
C7	C8	C9	H28	1.0°	0.0°
C19	C8	C9	C10	0.2°	0.2°
C8	C19	C18	C20	179.5°	180.0°
C8	C19	C18	C17	0.2°	0.0°
C19	C8	C9	H28	179.8°	179.7°
C8	C19	C18	H33	179.8°	180.0°
C8	C19	C20	H34	89.7°	94.0°
C8	C19	C20	H35	150.3°	145.9°
C8	C19	C20	H36	30.3°	25.9°
C8	C9	C10	H28	180.0°	180.0°
C8	C9	C10	N11	178.2°	180.0°
C8	C9	C10	C17	1.2°	0.1°
C9	C8	C19	C18	0.5°	0.3°
C9	C8	C19	C20	178.9°	179.7°
C9	C10	N11	C17	176.8°	179.9°
C9	C10	N11	C12	44.6°	36.6°
C9	C10	C17	C18	1.5°	0.3°
C9	C10	N11	H29	135.3°	143.3°
C9	C10	C17	H32	178.5°	180.0°
C10	N11	C12	H29	180.0°	180.0°
C10	N11	C12	N13	166.8°	173.6°
C10	N11	C12	S16	13.2°	6.1°
N11	C10	C17	C18	178.3°	179.7°
N11	C10	C9	H28	1.8°	0.0°
N11	C10	C17	H32	1.7°	0.1°
C17	C10	N11	C12	138.5°	143.3°
C10	C17	C18	C19	0.8°	0.3°
C10	C17	C18	H32	180.0°	179.7°
C17	C10	C9	H28	178.8°	180.0°
C17	C10	N11	H29	41.5°	36.7°
C10	C17	C18	H33	179.2°	179.7°
N11	C12	N13	S16	180.0°	179.8°
N11	C12	N13	C14	179.8°	180.0°
N11	C12	S16	C15	179.8°	180.0°
C12	N13	C14	C15	0.1°	0.0°
N13	C12	S16	C15	0.1°	0.3°
C12	N13	C14	H30	179.9°	179.7°
N13	C12	N11	H29	13.2°	6.3°
C12	S16	C15	C14	0.1°	0.3°
S16	C12	N13	C14	0.2°	0.2°
C12	S16	C15	H31	180.0°	179.9°
S16	C12	N11	H29	166.8°	173.9°
C15	C14	N13	H30	180.0°	179.8°
C14	C15	S16	H31	180.0°	179.8°
N13	C14	C15	S16	0.0°	0.2°
N13	C14	C15	H31	180.0°	180.0°
S16	C15	C14	H30	180.0°	179.9°
C19	C18	C17	H33	180.0°	180.0°
C19	C18	C17	H32	179.2°	180.0°
C18	C19	C20	H34	89.7°	85.9°
C18	C19	C20	H35	30.3°	34.1°
C18	C19	C20	H36	150.3°	154.1°
C20	C19	C18	C17	179.2°	180.0°
C20	C19	C18	H33	0.8°	0.0°
C19	C20	H34	H35	120.0°	120.1°
C19	C20	H34	H36	120.0°	120.0°
C19	C20	H35	H36	120.0°	120.0°
H23	C1	H21	H22	120.0°	120.0°
H24	C3	C4	H25	0.5°	0.1°
H26	C5	C6	H27	2.0°	0.3°
H26	C5	C4	H25	0.8°	0.1°
H30	C14	C15	H31	0.1°	0.2°
H32	C17	C18	H33	0.8°	0.0°
H34	C20	H35	H36	120.0°	120.0°

Release date:	2016-05-25
Definition date:	2016-04-12
Last modified:	2016-05-20
Release status:	REL
Processing site:	EBI
Derived from:	5JAS