6HV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
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	1.49Å
C8	C13	doub	1.39Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.40Å	1.39Å	Aromatic
C10	C15	sing	1.48Å	1.50Å
C10	C9	doub	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.51Å	1.51Å
C15	O16	doub	1.22Å	1.23Å
C15	C17	sing	1.47Å	1.48Å
N18	C19	sing	1.31Å	1.38Å	Aromatic
N18	C17	doub	1.31Å	1.31Å	Aromatic
C19	C20	doub	1.34Å	1.34Å	Aromatic
C17	S21	sing	1.76Å	1.72Å	Aromatic
C20	S21	sing	1.71Å	1.69Å	Aromatic
C1	H23	sing	1.09Å	1.10Å
C1	H24	sing	1.09Å	1.10Å
C1	H22	sing	1.09Å	1.10Å
C3	H25	sing	1.08Å	1.08Å
C5	H27	sing	1.08Å	1.08Å
C6	H28	sing	1.08Å	1.08Å
C11	H30	sing	1.08Å	1.08Å
C12	H31	sing	1.08Å	1.08Å
C14	H32	sing	1.09Å	1.10Å
C14	H33	sing	1.09Å	1.10Å
C14	H34	sing	1.09Å	1.10Å
C19	H35	sing	1.08Å	1.08Å
C4	H26	sing	1.08Å	1.08Å
C9	H29	sing	1.08Å	1.08Å
C20	H36	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.7°	120.1°
C1	C2	C7	121.2°	120.1°
C2	C1	H23	109.5°	109.5°
C2	C1	H24	109.5°	109.4°
C2	C1	H22	109.5°	109.5°
C3	C2	C7	119.1°	119.8°
C2	C3	C4	120.7°	120.2°
C2	C3	H25	119.7°	119.9°
C2	C7	C6	119.1°	119.8°
C2	C7	C8	120.9°	120.1°
C3	C4	C5	120.2°	120.2°
C4	C3	H25	119.7°	119.9°
C3	C4	H26	119.9°	119.8°
C6	C5	C4	120.3°	120.1°
C5	C6	C7	120.5°	119.9°
C6	C5	H27	119.9°	120.0°
C5	C6	H28	119.8°	120.0°
C4	C5	H27	119.8°	119.9°
C5	C4	H26	119.9°	120.0°
C6	C7	C8	120.0°	120.1°
C7	C6	H28	119.8°	120.1°
C7	C8	C13	123.0°	120.0°
C7	C8	C9	117.6°	120.0°
C13	C8	C9	119.4°	119.9°
C8	C13	C12	119.0°	120.2°
C8	C13	C14	122.3°	119.9°
C8	C9	C10	121.3°	119.7°
C8	C9	H29	119.4°	120.2°
C11	C10	C15	119.0°	120.1°
C11	C10	C9	118.9°	119.9°
C10	C11	C12	120.6°	120.1°
C10	C11	H30	119.7°	120.0°
C15	C10	C9	122.1°	120.1°
C10	C15	O16	118.8°	120.0°
C10	C15	C17	122.3°	120.0°
C10	C9	H29	119.3°	120.2°
C11	C12	C13	120.8°	120.3°
C12	C11	H30	119.7°	120.0°
C11	C12	H31	119.6°	119.9°
C12	C13	C14	118.7°	119.9°
C13	C12	H31	119.6°	119.9°
C13	C14	H32	109.5°	109.5°
C13	C14	H33	109.5°	109.4°
C13	C14	H34	109.5°	109.4°
O16	C15	C17	118.9°	120.0°
C15	C17	N18	124.9°	125.5°
C15	C17	S21	120.1°	125.5°
C19	N18	C17	109.6°	115.9°
N18	C19	C20	115.0°	115.8°
N18	C19	H35	122.5°	122.1°
N18	C17	S21	115.0°	108.9°
C19	C20	S21	111.5°	109.1°
C20	C19	H35	122.5°	122.1°
C19	C20	H36	124.2°	125.4°
C17	S21	C20	88.9°	90.3°
S21	C20	H36	124.3°	125.5°
H23	C1	H24	109.5°	109.5°
H23	C1	H22	109.5°	109.5°
H24	C1	H22	109.4°	109.4°
H32	C14	H33	109.4°	109.5°
H32	C14	H34	109.5°	109.5°
H33	C14	H34	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	179.5°	179.8°
C1	C2	C3	C4	179.7°	180.0°
C1	C2	C7	C6	179.5°	180.0°
C1	C2	C7	C8	0.3°	0.0°
C2	C1	H23	H24	120.1°	119.9°
C2	C1	H23	H22	120.0°	120.1°
C2	C1	H24	H22	120.0°	120.0°
C1	C2	C3	H25	0.3°	0.1°
C2	C3	C4	H25	180.0°	180.0°
C2	C3	C4	C5	0.7°	0.0°
C3	C2	C7	C6	0.0°	0.2°
C3	C2	C7	C8	179.2°	179.7°
C3	C2	C1	H23	90.2°	84.3°
C3	C2	C1	H24	149.7°	155.7°
C3	C2	C1	H22	29.8°	35.8°
C2	C3	C4	H26	179.3°	180.0°
C7	C2	C3	C4	0.8°	0.2°
C2	C7	C6	C5	0.9°	0.0°
C2	C7	C6	C8	179.2°	180.0°
C2	C7	C8	C13	77.8°	69.5°
C2	C7	C8	C9	99.8°	110.7°
C7	C2	C1	H23	90.3°	96.0°
C7	C2	C1	H24	29.8°	24.0°
C7	C2	C1	H22	149.7°	143.9°
C7	C2	C3	H25	179.2°	179.8°
C2	C7	C6	H28	179.1°	179.7°
C3	C4	C5	C6	0.2°	0.3°
C3	C4	C5	H26	180.0°	180.0°
C3	C4	C5	H27	179.8°	180.0°
C6	C5	C4	H27	180.0°	179.7°
C5	C6	C7	H28	180.0°	179.7°
C5	C6	C7	C8	180.0°	180.0°
C6	C5	C4	H26	179.8°	179.7°
C4	C5	C6	C7	1.0°	0.3°
C5	C4	C3	H25	179.3°	179.9°
C4	C5	C6	H28	179.0°	180.0°
C6	C7	C8	C13	103.0°	110.5°
C6	C7	C8	C9	79.3°	69.3°
C7	C6	C5	H27	179.0°	180.0°
C7	C8	C13	C9	177.7°	179.8°
C7	C8	C9	C10	179.0°	180.0°
C7	C8	C13	C12	178.0°	180.0°
C7	C8	C13	C14	2.0°	0.1°
C8	C7	C6	H28	0.0°	0.3°
C7	C8	C9	H29	1.1°	0.1°
C13	C8	C9	C10	1.2°	0.2°
C8	C13	C12	C11	0.4°	0.0°
C8	C13	C12	C14	180.0°	179.9°
C8	C13	C12	H31	179.7°	179.8°
C8	C13	C14	H32	90.0°	95.7°
C8	C13	C14	H33	150.0°	144.2°
C8	C13	C14	H34	30.0°	24.3°
C13	C8	C9	H29	178.8°	179.7°
C8	C9	C10	C11	1.2°	0.1°
C8	C9	C10	C15	179.7°	179.8°
C8	C9	C10	H29	180.0°	179.9°
C9	C8	C13	C12	0.4°	0.2°
C9	C8	C13	C14	179.6°	179.7°
C11	C10	C15	C9	179.0°	179.7°
C10	C11	C12	H30	180.0°	179.9°
C10	C11	C12	C13	0.3°	0.3°
C11	C10	C15	O16	35.6°	29.9°
C11	C10	C15	C17	143.9°	150.1°
C10	C11	C12	H31	179.7°	179.9°
C11	C10	C9	H29	178.8°	180.0°
C15	C10	C11	C12	179.5°	180.0°
C10	C15	O16	C17	179.5°	180.0°
C10	C15	C17	N18	11.8°	173.7°
C10	C15	C17	S21	169.3°	6.3°
C15	C10	C11	H30	0.5°	0.0°
C15	C10	C9	H29	0.2°	0.3°
C9	C10	C11	C12	0.5°	0.3°
C9	C10	C15	O16	143.4°	149.8°
C9	C10	C15	C17	37.1°	30.2°
C9	C10	C11	H30	179.5°	179.8°
C11	C12	C13	H31	180.0°	179.8°
C11	C12	C13	C14	179.7°	180.0°
C13	C12	C11	H30	179.7°	179.8°
C12	C13	C14	H32	90.0°	84.2°
C12	C13	C14	H33	30.0°	35.9°
C12	C13	C14	H34	150.0°	155.8°
C14	C13	C12	H31	0.3°	0.3°
C13	C14	H32	H33	120.0°	120.0°
C13	C14	H32	H34	120.0°	119.9°
C13	C14	H33	H34	120.0°	119.9°
O16	C15	C17	N18	167.7°	6.3°
O16	C15	C17	S21	11.2°	173.7°
C15	C17	N18	C19	179.6°	180.0°
C15	C17	N18	S21	179.0°	179.9°
C15	C17	S21	C20	179.5°	180.0°
N18	C19	C20	H35	180.0°	180.0°
C19	N18	C17	S21	0.6°	0.1°
N18	C19	C20	S21	0.2°	0.0°
N18	C19	C20	H36	179.8°	179.9°
C17	N18	C19	C20	0.5°	0.0°
N18	C17	S21	C20	0.4°	0.0°
C17	N18	C19	H35	179.5°	180.0°
C19	C20	S21	C17	0.1°	0.0°
C19	C20	S21	H36	180.0°	180.0°
C17	S21	C20	H36	179.9°	180.0°
S21	C20	C19	H35	179.7°	180.0°
H23	C1	H24	H22	120.0°	120.1°
H25	C3	C4	H26	0.7°	0.0°
H27	C5	C6	H28	0.9°	0.3°
H27	C5	C4	H26	0.2°	0.0°
H30	C11	C12	H31	0.3°	0.0°
H32	C14	H33	H34	120.0°	120.0°
H35	C19	C20	H36	0.3°	0.0°

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