E3K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	sing	1.53Å	1.53Å
C9	S2	sing	1.81Å	1.83Å
C8	N5	sing	1.46Å	1.47Å
O1	C7	doub	1.21Å	1.23Å
N5	C7	sing	1.35Å	1.34Å
C7	C6	sing	1.51Å	1.53Å
N9	N8	doub	1.12Å	1.09Å
N8	N7	doub	1.12Å	1.10Å
N1	C1	sing	1.39Å	1.33Å
C6	S1	sing	1.81Å	1.83Å
N7	C12	sing	1.47Å	1.47Å
N4	C4	sing	1.36Å	1.34Å	Aromatic
N4	C5	doub	1.31Å	1.33Å	Aromatic
C1	C4	doub	1.40Å	1.34Å	Aromatic
C1	N2	sing	1.33Å	1.33Å	Aromatic
C4	C3	sing	1.40Å	1.34Å	Aromatic
S1	C5	sing	1.76Å	1.77Å
C5	N6	sing	1.37Å	1.33Å	Aromatic
N2	C2	doub	1.32Å	1.38Å	Aromatic
O2	C11	sing	1.44Å	1.46Å
O2	C10	sing	1.44Å	1.45Å
C3	N6	sing	1.38Å	1.33Å	Aromatic
C3	N3	doub	1.33Å	1.34Å	Aromatic
N6	C10	sing	1.46Å	1.51Å
C2	N3	sing	1.32Å	1.38Å	Aromatic
C12	C11	sing	1.53Å	1.52Å
C11	C13	sing	1.54Å	1.52Å
C10	C14	sing	1.55Å	1.52Å
C14	C13	sing	1.55Å	1.49Å
C14	O4	sing	1.43Å	1.43Å
C13	O3	sing	1.43Å	1.43Å
C2	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
N9	H4	sing	0.97Å	1.00Å
C10	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
N1	H15	sing	0.97Å	1.00Å
N1	H16	sing	0.97Å	1.00Å
N5	H17	sing	0.97Å	1.00Å
O3	H18	sing	0.97Å	0.95Å
O4	H19	sing	0.97Å	0.95Å
S2	H20	sing	1.35Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C9	S2	113.3°	109.5°
C9	C8	N5	109.8°	109.5°
C9	C8	H11	109.4°	109.5°
C9	C8	H12	109.4°	109.5°
C8	C9	H13	108.5°	109.4°
C8	C9	H14	108.5°	109.4°
S2	C9	H13	108.5°	109.5°
S2	C9	H14	108.5°	109.5°
C9	S2	H20	102.0°	103.0°
C8	N5	C7	121.2°	120.0°
N5	C8	H11	109.4°	109.5°
N5	C8	H12	109.4°	109.4°
C8	N5	H17	119.4°	120.0°
O1	C7	N5	123.6°	120.0°
O1	C7	C6	120.5°	120.0°
N5	C7	C6	115.9°	120.0°
C7	N5	H17	119.4°	120.0°
C7	C6	S1	107.7°	109.4°
C7	C6	H2	109.9°	109.5°
C7	C6	H3	109.9°	109.5°
N9	N8	N7	179.4°	179.9°
N8	N9	H4	112.0°	120.0°
N8	N7	C12	116.3°	120.0°
N1	C1	C4	119.1°	120.7°
N1	C1	N2	119.5°	120.8°
C1	N1	H15	109.5°	120.0°
C1	N1	H16	109.5°	119.9°
C6	S1	C5	99.5°	100.0°
S1	C6	H2	109.9°	109.5°
S1	C6	H3	109.9°	109.5°
N7	C12	C11	109.6°	109.5°
N7	C12	H7	109.5°	109.4°
N7	C12	H8	109.4°	109.4°
C4	N4	C5	106.7°	109.4°
N4	C4	C1	133.0°	134.6°
N4	C4	C3	107.4°	107.3°
N4	C5	S1	124.3°	125.1°
N4	C5	N6	110.8°	109.8°
C4	C1	N2	121.4°	118.5°
C1	C4	C3	119.6°	118.1°
C1	N2	C2	119.7°	121.2°
C4	C3	N6	109.3°	106.1°
C4	C3	N3	121.1°	119.1°
S1	C5	N6	124.9°	125.1°
C5	N6	C3	105.8°	107.4°
C5	N6	C10	130.7°	126.3°
N2	C2	N3	118.5°	122.5°
N2	C2	H1	120.7°	118.8°
C11	O2	C10	106.1°	107.0°
O2	C11	C12	106.9°	110.0°
O2	C11	C13	105.0°	107.3°
O2	C11	H6	112.5°	109.9°
O2	C10	N6	113.5°	110.7°
O2	C10	C14	102.6°	103.4°
O2	C10	H5	109.3°	110.6°
N6	C3	N3	129.6°	134.8°
C3	N6	C10	123.5°	126.2°
C3	N3	C2	119.7°	120.6°
N6	C10	C14	114.1°	110.6°
N6	C10	H5	108.6°	110.6°
N3	C2	H1	120.8°	118.8°
C12	C11	C13	109.1°	109.9°
C12	C11	H6	111.5°	109.9°
C11	C12	H7	109.4°	109.5°
C11	C12	H8	109.4°	109.5°
C11	C13	C14	98.6°	104.2°
C11	C13	O3	110.1°	110.5°
C13	C11	H6	111.5°	109.9°
C11	C13	H10	112.3°	110.5°
C10	C14	C13	97.4°	102.1°
C10	C14	O4	110.5°	110.9°
C14	C10	H5	108.4°	110.6°
C10	C14	H9	112.2°	110.9°
C13	C14	O4	109.4°	110.9°
C14	C13	O3	108.3°	110.5°
C13	C14	H9	112.6°	110.9°
C14	C13	H10	112.8°	110.5°
O4	C14	H9	113.6°	110.9°
C14	O4	H19	109.5°	114.0°
O3	C13	H10	113.8°	110.5°
C13	O3	H18	109.5°	114.0°
H2	C6	H3	109.5°	109.5°
H7	C12	H8	109.5°	109.5°
H11	C8	H12	109.5°	109.4°
H13	C9	H14	109.5°	109.5°
H15	N1	H16	109.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C9	S2	H13	120.6°	119.9°
C8	C9	S2	H14	120.6°	120.0°
C9	C8	N5	H11	120.1°	120.1°
C9	C8	N5	H12	120.0°	120.0°
C9	C8	N5	C7	137.9°	180.0°
C9	C8	H11	H12	119.8°	120.0°
C8	C9	H13	H14	118.2°	119.9°
C9	C8	N5	H17	42.1°	0.0°
C8	C9	S2	H20	180.0°	180.0°
S2	C9	C8	N5	55.4°	180.0°
S2	C9	C8	H11	175.5°	59.9°
S2	C9	C8	H12	64.6°	60.0°
S2	C9	H13	H14	118.3°	120.1°
C8	N5	C7	O1	0.6°	0.0°
C8	N5	C7	H17	180.0°	180.0°
C8	N5	C7	C6	179.2°	180.0°
N5	C8	H11	H12	119.8°	120.0°
N5	C8	C9	H13	176.0°	60.0°
N5	C8	C9	H14	65.2°	60.0°
O1	C7	N5	C6	178.7°	180.0°
O1	C7	C6	S1	71.1°	0.0°
O1	C7	C6	H2	169.2°	120.0°
O1	C7	C6	H3	48.7°	120.0°
O1	C7	N5	H17	179.4°	179.9°
N5	C7	C6	S1	107.6°	180.0°
N5	C7	C6	H2	12.1°	60.0°
N5	C7	C6	H3	132.6°	60.0°
C7	N5	C8	H11	102.0°	60.0°
C7	N5	C8	H12	17.9°	60.0°
C7	C6	S1	H2	119.7°	120.0°
C7	C6	S1	H3	119.7°	120.0°
C7	C6	S1	C5	91.4°	180.0°
C7	C6	H2	H3	120.8°	120.0°
C6	C7	N5	H17	0.8°	0.0°
N9	N8	N7	C12	177.2°	119.3°
N8	N7	C12	C11	55.3°	120.0°
N7	N8	N9	H4	0.0°	29.3°
N8	N7	C12	H7	175.3°	0.1°
N8	N7	C12	H8	64.7°	120.0°
N1	C1	C4	N4	0.7°	0.7°
N1	C1	C4	N2	179.9°	179.2°
N1	C1	C4	C3	179.6°	180.0°
N1	C1	N2	C2	178.7°	179.8°
C1	N1	H15	H16	120.0°	179.9°
C6	S1	C5	N4	6.4°	0.0°
C6	S1	C5	N6	173.1°	180.0°
S1	C6	H2	H3	120.8°	120.0°
N7	C12	C11	O2	52.0°	67.1°
N7	C12	C11	H7	120.0°	119.9°
N7	C12	C11	H8	120.0°	120.0°
N7	C12	C11	C13	165.0°	175.0°
N7	C12	C11	H6	71.4°	54.0°
N7	C12	H7	H8	120.0°	120.0°
N4	C4	C1	C3	179.7°	179.3°
N4	C4	C1	N2	179.2°	179.9°
C4	N4	C5	S1	179.8°	180.0°
C4	N4	C5	N6	0.2°	0.0°
N4	C4	C3	N6	0.3°	0.0°
N4	C4	C3	N3	179.9°	180.0°
C5	N4	C4	C1	179.7°	179.3°
C5	N4	C4	C3	0.1°	0.0°
N4	C5	S1	N6	179.6°	180.0°
N4	C5	N6	C3	0.3°	0.0°
N4	C5	N6	C10	179.5°	180.0°
C4	C1	N2	C2	1.3°	0.6°
C1	C4	C3	N6	179.5°	179.4°
C1	C4	C3	N3	0.3°	0.5°
C4	C1	N1	H15	179.9°	0.0°
C4	C1	N1	H16	60.1°	180.0°
N2	C1	C4	C3	0.5°	0.8°
C1	N2	C2	N3	1.4°	0.1°
C1	N2	C2	H1	178.6°	179.7°
N2	C1	N1	H15	0.0°	179.2°
N2	C1	N1	H16	120.0°	0.9°
C4	C3	N6	C5	0.4°	0.0°
C4	C3	N6	N3	179.8°	179.9°
C4	C3	N6	C10	179.6°	180.0°
C4	C3	N3	C2	0.3°	0.0°
S1	C5	N6	C3	179.9°	180.0°
S1	C5	N6	C10	0.9°	0.0°
C5	S1	C6	H2	28.3°	60.1°
C5	S1	C6	H3	148.9°	60.0°
C5	N6	C10	O2	50.2°	39.1°
C5	N6	C3	C10	179.2°	180.0°
C5	N6	C3	N3	179.8°	180.0°
C5	N6	C10	C14	66.9°	75.0°
C5	N6	C10	H5	172.1°	162.1°
N2	C2	N3	C3	0.6°	0.2°
N2	C2	N3	H1	180.0°	179.8°
C11	O2	C10	N6	149.9°	158.6°
O2	C11	C12	C13	113.1°	117.9°
O2	C11	C12	H6	123.3°	121.1°
O2	C11	C13	H6	122.1°	119.4°
C11	O2	C10	C14	26.3°	40.1°
O2	C11	C13	C14	37.8°	2.0°
O2	C11	C13	O3	75.3°	120.8°
C11	O2	C10	H5	88.7°	78.4°
O2	C11	C12	H7	68.0°	172.9°
O2	C11	C12	H8	172.0°	52.9°
O2	C11	C13	H10	156.8°	116.7°
O2	C10	N6	C3	128.8°	140.9°
O2	C10	N6	C14	117.1°	114.1°
O2	C10	N6	H5	121.8°	123.0°
C10	O2	C11	C12	108.9°	146.0°
C10	O2	C11	C13	7.0°	26.6°
O2	C10	C14	H5	115.6°	118.5°
O2	C10	C14	C13	49.6°	37.0°
O2	C10	C14	O4	163.5°	155.2°
C10	O2	C11	H6	128.4°	92.9°
O2	C10	C14	H9	68.6°	81.1°
N6	C3	N3	C2	179.5°	179.9°
C3	N6	C10	C14	114.1°	105.0°
C3	N6	C10	H5	6.9°	17.9°
N3	C3	N6	C10	0.6°	0.0°
C3	N3	C2	H1	179.4°	180.0°
N6	C10	C14	H5	121.1°	122.9°
N6	C10	C14	C13	172.8°	155.6°
N6	C10	C14	O4	73.2°	86.2°
N6	C10	C14	H9	54.7°	37.5°
C12	C11	C13	H6	123.6°	121.0°
C12	C11	C13	C14	76.5°	121.6°
C12	C11	C13	O3	170.4°	119.7°
C11	C12	H7	H8	119.9°	120.1°
C12	C11	C13	H10	42.5°	2.9°
C11	C13	C14	C10	52.0°	20.9°
C11	C13	C14	O3	114.6°	118.7°
C11	C13	C14	H10	118.6°	118.7°
C11	C13	C14	O4	166.8°	139.1°
C11	C13	O3	H10	127.0°	122.6°
C13	C11	C12	H7	45.0°	55.1°
C13	C11	C12	H8	75.0°	65.0°
C11	C13	C14	H9	65.9°	97.3°
C11	C13	O3	H18	180.0°	61.4°
C10	C14	C13	O4	114.8°	118.2°
C10	C14	C13	H9	117.8°	118.2°
C10	C14	O4	H9	127.2°	123.6°
C10	C14	C13	O3	62.6°	97.8°
C10	C14	C13	H10	170.6°	139.6°
C10	C14	O4	H19	180.0°	180.0°
C13	C14	O4	H9	126.8°	123.7°
C14	C13	O3	H10	126.2°	122.6°
C13	C14	C10	H5	66.0°	81.5°
C14	C13	C11	H6	159.9°	117.4°
C14	C13	O3	H18	73.2°	176.2°
C13	C14	O4	H19	74.0°	67.3°
O4	C14	C13	O3	52.2°	20.4°
O4	C14	C10	H5	47.9°	36.7°
O4	C14	C13	H10	74.6°	102.2°
O3	C13	C11	H6	46.8°	1.3°
O3	C13	C14	H9	179.6°	144.0°
H5	C10	C14	H9	175.8°	160.3°
H6	C11	C12	H7	168.6°	66.0°
H6	C11	C12	H8	48.6°	173.9°
H6	C11	C13	H10	81.1°	123.9°
H9	C14	C13	H10	52.8°	21.4°
H9	C14	O4	H19	52.8°	56.4°
H10	C13	O3	H18	53.0°	61.2°
H11	C8	C9	H13	63.9°	60.1°
H11	C8	C9	H14	54.9°	179.9°
H11	C8	N5	H17	78.0°	120.1°
H12	C8	C9	H13	56.0°	180.0°
H12	C8	C9	H14	174.8°	60.0°
H12	C8	N5	H17	162.1°	120.0°
H13	C9	S2	H20	59.4°	60.1°
H14	C9	S2	H20	59.4°	60.0°

Release date:	2019-03-13
Definition date:	2018-02-15
Last modified:	2019-03-08
Release status:	REL
Processing site:	EBI
Derived from:	6FR1