6KE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C18	sing	1.74Å	1.73Å
C19	C18	doub	1.39Å	1.38Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.39Å	1.38Å	Aromatic
C20	C15	doub	1.40Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.40Å	1.39Å	Aromatic
C15	C13	sing	1.48Å	1.48Å
N5	C14	trip	1.14Å	1.15Å
C9	C8	sing	1.53Å	1.53Å
C14	C12	sing	1.43Å	1.42Å
C13	C12	doub	1.41Å	1.36Å
C13	N4	sing	1.33Å	1.37Å
C12	C11	sing	1.42Å	1.44Å
N4	C10	doub	1.32Å	1.31Å
C8	C7	sing	1.51Å	1.53Å
C8	S2	sing	1.81Å	1.83Å
C10	N3	sing	1.36Å	1.36Å
C10	S2	sing	1.76Å	1.77Å
C11	N3	sing	1.35Å	1.38Å
C11	O4	doub	1.22Å	1.24Å
C7	N2	sing	1.35Å	1.35Å
C7	O3	doub	1.21Å	1.21Å
N2	C4	sing	1.40Å	1.41Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C6	C1	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C1	S1	sing	1.76Å	1.76Å
N1	S1	sing	1.66Å	1.60Å
O1	S1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.43Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
N3	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
N1	H15	sing	0.97Å	1.00Å
N1	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C18	C19	119.4°	119.9°
CL	C18	C17	120.0°	119.9°
C18	C19	C20	119.5°	120.2°
C19	C18	C17	120.6°	120.2°
C18	C19	H11	120.3°	119.9°
C19	C20	C15	121.2°	119.8°
C20	C19	H11	120.2°	120.0°
C19	C20	H12	119.4°	120.1°
C18	C17	C16	119.3°	120.2°
C18	C17	H10	120.3°	119.9°
C20	C15	C16	118.1°	119.7°
C20	C15	C13	120.5°	120.1°
C15	C20	H12	119.4°	120.1°
C17	C16	C15	121.4°	119.9°
C17	C16	H9	119.3°	120.1°
C16	C17	H10	120.3°	119.9°
C16	C15	C13	121.3°	120.2°
C15	C16	H9	119.3°	120.0°
C15	C13	C12	123.5°	120.3°
C15	C13	N4	113.8°	120.2°
N5	C14	C12	179.8°	180.0°
C9	C8	C7	111.2°	109.4°
C9	C8	S2	110.4°	109.5°
C9	C8	H5	110.2°	109.5°
C8	C9	H6	109.5°	109.5°
C8	C9	H7	109.5°	109.5°
C8	C9	H8	109.4°	109.5°
C14	C12	C13	117.5°	120.8°
C14	C12	C11	123.5°	120.8°
C12	C13	N4	122.7°	119.5°
C13	C12	C11	119.0°	118.3°
C13	N4	C10	118.5°	121.4°
C12	C11	N3	115.0°	118.6°
C12	C11	O4	124.8°	120.7°
N4	C10	N3	122.0°	121.8°
N4	C10	S2	122.1°	119.1°
C7	C8	S2	107.9°	109.5°
C8	C7	N2	114.4°	120.0°
C8	C7	O3	121.4°	120.0°
C7	C8	H5	110.2°	109.5°
C8	S2	C10	103.6°	100.0°
S2	C8	H5	106.8°	109.5°
N3	C10	S2	115.9°	119.1°
C10	N3	C11	122.8°	120.3°
C10	N3	H13	118.6°	119.9°
N3	C11	O4	120.2°	120.7°
C11	N3	H13	118.6°	119.8°
N2	C7	O3	124.2°	120.0°
C7	N2	C4	127.9°	120.0°
C7	N2	H14	116.1°	120.0°
N2	C4	C5	123.2°	120.1°
N2	C4	C3	117.6°	120.1°
C4	N2	H14	116.1°	120.0°
C5	C4	C3	119.1°	119.9°
C4	C5	C6	120.3°	119.9°
C4	C5	H3	119.9°	120.1°
C4	C3	C2	120.2°	120.0°
C4	C3	H2	119.9°	120.0°
C5	C6	C1	120.2°	120.1°
C6	C5	H3	119.9°	120.0°
C5	C6	H4	119.9°	120.0°
C3	C2	C1	120.3°	120.0°
C3	C2	H1	119.9°	120.0°
C2	C3	H2	119.9°	120.0°
C6	C1	C2	119.9°	120.1°
C6	C1	S1	119.3°	119.9°
C1	C6	H4	119.9°	120.0°
C2	C1	S1	120.8°	120.0°
C1	C2	H1	119.9°	119.9°
C1	S1	N1	110.0°	107.2°
C1	S1	O1	108.1°	106.4°
C1	S1	O2	105.1°	106.4°
N1	S1	O1	109.3°	106.4°
N1	S1	O2	108.2°	106.4°
S1	N1	H15	109.5°	120.0°
S1	N1	H16	109.4°	120.0°
O1	S1	O2	116.0°	123.1°
H6	C9	H7	109.5°	109.5°
H6	C9	H8	109.5°	109.5°
H7	C9	H8	109.4°	109.5°
H15	N1	H16	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C18	C19	C17	179.0°	180.0°
CL	C18	C19	C20	179.1°	180.0°
CL	C18	C17	C16	178.9°	179.9°
CL	C18	C17	H10	1.1°	0.0°
CL	C18	C19	H11	1.0°	0.0°
C18	C19	C20	H11	180.0°	180.0°
C18	C19	C20	C15	0.2°	0.2°
C19	C18	C17	C16	0.2°	0.1°
C19	C18	C17	H10	179.9°	180.0°
C18	C19	C20	H12	179.8°	179.9°
C20	C19	C18	C17	0.0°	0.0°
C19	C20	C15	H12	180.0°	179.9°
C19	C20	C15	C16	0.1°	0.5°
C19	C20	C15	C13	176.7°	180.0°
C18	C17	C16	H10	180.0°	180.0°
C18	C17	C16	C15	0.2°	0.3°
C18	C17	C16	H9	179.8°	180.0°
C17	C18	C19	H11	180.0°	180.0°
C20	C15	C16	C17	0.1°	0.5°
C20	C15	C16	C13	176.8°	179.5°
C20	C15	C13	C12	127.4°	48.0°
C20	C15	C13	N4	55.7°	131.3°
C20	C15	C16	H9	180.0°	179.8°
C15	C20	C19	H11	179.8°	179.8°
C17	C16	C15	H9	180.0°	179.7°
C17	C16	C15	C13	176.9°	180.0°
C16	C15	C13	C12	55.8°	132.5°
C16	C15	C13	N4	121.0°	48.2°
C15	C16	C17	H10	179.8°	179.7°
C16	C15	C20	H12	179.9°	179.7°
C15	C13	C12	C14	3.8°	0.4°
C15	C13	C12	N4	176.6°	179.3°
C15	C13	C12	C11	176.0°	180.0°
C15	C13	N4	C10	175.9°	179.8°
C13	C15	C16	H9	3.1°	0.3°
C13	C15	C20	H12	3.3°	0.2°
N5	C14	C12	C13	122.5°	151.5°
N5	C14	C12	C11	57.2°	28.1°
C9	C8	C7	S2	121.2°	120.0°
C9	C8	C7	H5	122.5°	120.0°
C9	C8	S2	H5	119.8°	120.0°
C9	C8	S2	C10	75.7°	65.0°
C9	C8	C7	N2	102.8°	80.0°
C9	C8	C7	O3	78.0°	100.1°
C8	C9	H6	H7	120.0°	120.0°
C8	C9	H6	H8	120.0°	120.0°
C8	C9	H7	H8	120.0°	120.0°
C14	C12	C13	C11	179.7°	179.5°
C14	C12	C13	N4	179.7°	179.7°
C14	C12	C11	N3	179.9°	180.0°
C14	C12	C11	O4	0.7°	0.1°
C12	C13	N4	C10	0.9°	0.5°
C13	C12	C11	N3	0.1°	0.5°
C13	C12	C11	O4	179.0°	179.5°
N4	C13	C12	C11	0.6°	0.7°
C13	N4	C10	N3	0.8°	0.1°
C13	N4	C10	S2	178.8°	179.7°
C12	C11	N3	C10	0.0°	0.0°
C12	C11	N3	O4	179.2°	180.0°
C12	C11	N3	H13	180.0°	179.9°
N4	C10	S2	C8	8.9°	0.2°
N4	C10	N3	S2	179.6°	179.8°
N4	C10	N3	C11	0.3°	0.2°
N4	C10	N3	H13	179.7°	179.7°
C7	C8	S2	H5	118.5°	120.0°
C7	C8	S2	C10	162.6°	175.0°
C8	C7	N2	O3	179.1°	179.9°
C8	C7	N2	C4	168.1°	174.8°
C7	C8	C9	H6	180.0°	180.0°
C7	C8	C9	H7	60.0°	60.0°
C7	C8	C9	H8	60.0°	60.0°
C8	C7	N2	H14	11.9°	5.2°
C8	S2	C10	N3	171.5°	180.0°
S2	C8	C7	N2	136.0°	160.0°
S2	C8	C7	O3	43.2°	19.9°
S2	C8	C9	H6	60.2°	60.0°
S2	C8	C9	H7	59.8°	60.0°
S2	C8	C9	H8	179.7°	180.0°
C10	N3	C11	H13	180.0°	179.9°
C10	N3	C11	O4	179.2°	179.9°
S2	C10	N3	C11	179.3°	180.0°
C10	S2	C8	H5	44.1°	55.0°
S2	C10	N3	H13	0.7°	0.1°
O4	C11	N3	H13	0.8°	0.0°
C7	N2	C4	H14	180.0°	180.0°
C7	N2	C4	C5	154.6°	33.2°
C7	N2	C4	C3	28.7°	146.5°
N2	C7	C8	H5	19.7°	39.9°
O3	C7	N2	C4	11.0°	5.1°
O3	C7	C8	H5	159.4°	140.0°
O3	C7	N2	H14	169.0°	174.9°
N2	C4	C5	C3	176.6°	179.7°
N2	C4	C5	C6	176.5°	179.9°
N2	C4	C3	C2	176.9°	179.7°
N2	C4	C3	H2	3.1°	0.3°
N2	C4	C5	H3	3.5°	0.3°
C4	C5	C6	H3	180.0°	179.7°
C5	C4	C3	C2	0.1°	0.0°
C4	C5	C6	C1	0.1°	0.5°
C5	C4	C3	H2	179.9°	180.0°
C4	C5	C6	H4	179.9°	180.0°
C5	C4	N2	H14	25.4°	146.8°
C3	C4	C5	C6	0.1°	0.2°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	C1	0.4°	0.0°
C4	C3	C2	H1	179.6°	180.0°
C3	C4	C5	H3	179.9°	180.0°
C3	C4	N2	H14	151.3°	33.5°
C5	C6	C1	H4	180.0°	179.6°
C5	C6	C1	C2	0.1°	0.5°
C5	C6	C1	S1	178.7°	179.8°
C3	C2	C1	C6	0.4°	0.2°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	S1	178.4°	180.0°
C6	C1	C2	S1	178.8°	179.7°
C6	C1	S1	N1	130.5°	90.3°
C6	C1	S1	O1	11.1°	23.3°
C6	C1	S1	O2	113.3°	156.2°
C6	C1	C2	H1	179.6°	179.8°
C1	C6	C5	H3	179.9°	179.8°
C2	C1	S1	N1	48.3°	90.0°
C2	C1	S1	O1	167.7°	156.5°
C2	C1	S1	O2	67.9°	23.6°
C1	C2	C3	H2	179.6°	180.0°
C2	C1	C6	H4	179.9°	180.0°
C1	S1	N1	O1	118.6°	113.5°
C1	S1	N1	O2	114.2°	113.5°
C1	S1	O1	O2	117.7°	122.9°
S1	C1	C2	H1	1.6°	0.0°
S1	C1	C6	H4	1.3°	0.2°
C1	S1	N1	H15	180.0°	150.0°
C1	S1	N1	H16	60.0°	30.0°
N1	S1	O1	O2	122.6°	123.0°
S1	N1	H15	H16	120.0°	180.0°
O1	S1	N1	H15	61.4°	36.5°
O1	S1	N1	H16	58.6°	143.6°
O2	S1	N1	H15	65.8°	96.4°
O2	S1	N1	H16	174.2°	83.5°
H1	C2	C3	H2	0.4°	0.0°
H3	C5	C6	H4	0.1°	0.2°
H5	C8	C9	H6	57.5°	60.0°
H5	C8	C9	H7	177.5°	180.0°
H5	C8	C9	H8	62.6°	60.0°
H6	C9	H7	H8	120.0°	120.0°
H9	C16	C17	H10	0.2°	0.1°
H11	C19	C20	H12	0.2°	0.1°

Release date:	2016-06-29
Definition date:	2016-04-22
Last modified:	2016-06-24
Release status:	REL
Processing site:	EBI
Derived from:	5J8Z