EKX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.33Å	Aromatic
C1	C6	sing	1.39Å	1.52Å	Aromatic
C2	C3	sing	1.38Å	1.55Å	Aromatic
C9	C6	sing	1.51Å	1.32Å
C9	C8	sing	1.53Å	1.25Å
C6	C5	doub	1.37Å	1.37Å	Aromatic
C8	N1	sing	1.47Å	1.34Å
S1	C13	sing	1.81Å	1.85Å
C3	C4	doub	1.37Å	1.32Å	Aromatic
C13	C12	sing	1.53Å	1.56Å
C12	C14	sing	1.53Å	1.53Å
C12	C11	sing	1.51Å	1.54Å
C5	C4	sing	1.39Å	1.52Å	Aromatic
C5	C7	sing	1.51Å	1.71Å
N1	C11	sing	1.35Å	1.45Å
N1	C7	sing	1.47Å	1.50Å
C11	O3	doub	1.21Å	1.19Å
C7	C10	sing	1.51Å	1.41Å
C10	O1	doub	1.21Å	1.26Å
C10	O2	sing	1.34Å	1.26Å
C4	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
O2	H16	sing	0.97Å	0.95Å
S1	H17	sing	1.35Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.1°	120.6°
C1	C2	C3	120.7°	119.9°
C2	C1	H7	120.0°	119.7°
C1	C2	H12	119.7°	120.1°
C1	C6	C9	121.8°	117.6°
C1	C6	C5	119.0°	119.5°
C6	C1	H7	119.9°	119.7°
C2	C3	C4	119.5°	119.4°
C3	C2	H12	119.6°	120.1°
C2	C3	H13	120.3°	120.2°
C6	C9	C8	124.9°	110.9°
C9	C6	C5	119.2°	122.8°
C6	C9	H14	105.5°	109.2°
C6	C9	H15	105.5°	109.2°
C9	C8	N1	123.3°	107.9°
C9	C8	H3	105.9°	109.8°
C9	C8	H4	105.9°	109.8°
C8	C9	H14	105.5°	109.0°
C8	C9	H15	105.5°	109.3°
C6	C5	C4	120.7°	119.7°
C6	C5	C7	119.3°	122.5°
C8	N1	C11	123.4°	121.3°
C8	N1	C7	118.5°	117.3°
N1	C8	H3	105.9°	109.7°
N1	C8	H4	105.9°	109.8°
S1	C13	C12	110.3°	109.5°
S1	C13	H5	109.3°	109.5°
S1	C13	H6	109.3°	109.5°
C13	S1	H17	102.0°	103.0°
C3	C4	C5	120.1°	120.9°
C3	C4	H1	120.0°	119.3°
C4	C3	H13	120.3°	120.4°
C13	C12	C14	110.6°	109.5°
C13	C12	C11	105.7°	109.5°
C12	C13	H5	109.3°	109.4°
C12	C13	H6	109.3°	109.5°
C13	C12	H8	109.4°	109.5°
C14	C12	C11	111.6°	109.5°
C14	C12	H8	109.9°	109.5°
C12	C14	H9	109.5°	109.5°
C12	C14	H10	109.4°	109.5°
C12	C14	H11	109.5°	109.5°
C12	C11	N1	123.6°	120.1°
C12	C11	O3	119.1°	120.0°
C11	C12	H8	109.7°	109.5°
C4	C5	C7	119.9°	117.8°
C5	C4	H1	120.0°	119.7°
C5	C7	N1	104.4°	109.7°
C5	C7	C10	113.0°	109.5°
C5	C7	H2	104.7°	109.4°
C11	N1	C7	118.0°	121.4°
N1	C11	O3	117.2°	120.0°
N1	C7	C10	119.0°	109.5°
N1	C7	H2	106.8°	109.4°
C7	C10	O1	122.6°	120.0°
C7	C10	O2	117.8°	120.0°
C10	C7	H2	107.9°	109.4°
O1	C10	O2	119.6°	120.0°
C10	O2	H16	109.5°	117.0°
H3	C8	H4	109.4°	109.8°
H5	C13	H6	109.5°	109.4°
H9	C14	H10	109.5°	109.5°
H9	C14	H11	109.5°	109.4°
H10	C14	H11	109.5°	109.4°
H14	C9	H15	109.5°	109.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H7	180.0°	180.0°
C1	C2	C3	H12	180.0°	179.9°
C2	C1	C6	C9	180.0°	178.7°
C2	C1	C6	C5	1.1°	0.5°
C1	C2	C3	C4	0.6°	0.3°
C1	C2	C3	H13	179.3°	179.7°
C6	C1	C2	C3	0.4°	0.0°
C1	C6	C9	C5	178.9°	179.2°
C1	C6	C9	C8	178.8°	160.3°
C1	C6	C5	C4	1.8°	0.6°
C1	C6	C5	C7	179.2°	179.0°
C6	C1	C2	H12	179.6°	179.9°
C1	C6	C9	H14	56.7°	40.1°
C1	C6	C9	H15	59.1°	79.2°
C2	C3	C4	H13	180.0°	179.9°
C2	C3	C4	C5	1.4°	0.3°
C2	C3	C4	H1	178.6°	179.9°
C3	C2	C1	H7	179.6°	179.9°
C6	C9	C8	H14	122.1°	120.3°
C6	C9	C8	H15	122.1°	120.5°
C6	C9	C8	N1	22.0°	47.5°
C9	C6	C5	C4	179.2°	178.6°
C9	C6	C5	C7	1.9°	1.8°
C6	C9	C8	H3	99.9°	167.1°
C6	C9	C8	H4	143.9°	72.1°
C9	C6	C1	H7	0.0°	1.3°
C6	C9	H14	H15	113.1°	119.3°
C8	C9	C6	C5	0.1°	20.5°
C9	C8	N1	H3	121.9°	119.6°
C9	C8	N1	H4	121.9°	119.6°
C9	C8	N1	C11	134.5°	115.8°
C9	C8	N1	C7	40.5°	63.9°
C9	C8	H3	H4	113.7°	120.8°
C8	C9	H14	H15	113.1°	119.4°
C6	C5	C4	C3	2.1°	0.2°
C6	C5	C4	C7	177.3°	179.6°
C6	C5	C7	N1	13.2°	11.6°
C6	C5	C7	C10	117.5°	108.5°
C6	C5	C4	H1	177.9°	179.7°
C6	C5	C7	H2	125.3°	131.7°
C5	C6	C1	H7	178.9°	179.5°
C5	C6	C9	H14	122.2°	140.7°
C5	C6	C9	H15	122.0°	100.0°
C8	N1	C11	C12	0.1°	5.9°
C8	N1	C7	C5	32.0°	44.2°
C8	N1	C11	C7	175.0°	179.7°
C8	N1	C11	O3	176.7°	174.0°
C8	N1	C7	C10	95.1°	76.0°
C8	N1	C7	H2	142.6°	164.2°
N1	C8	H3	H4	113.8°	120.7°
N1	C8	C9	H14	144.1°	167.8°
N1	C8	C9	H15	100.1°	72.9°
S1	C13	C12	H5	120.1°	120.0°
S1	C13	C12	H6	120.1°	120.0°
S1	C13	C12	C14	179.6°	65.0°
S1	C13	C12	C11	58.7°	175.0°
S1	C13	H5	H6	119.6°	120.0°
S1	C13	C12	H8	59.3°	55.0°
C3	C4	C5	H1	180.0°	179.9°
C3	C4	C5	C7	179.5°	179.4°
C4	C3	C2	H12	179.3°	179.8°
C13	C12	C14	C11	117.3°	120.0°
C13	C12	C14	H8	120.8°	120.0°
C13	C12	C11	H8	117.8°	120.0°
C13	C12	C11	N1	116.0°	166.8°
C13	C12	C11	O3	60.4°	13.2°
C12	C13	H5	H6	119.6°	120.0°
C13	C12	C14	H9	180.0°	174.2°
C13	C12	C14	H10	60.0°	65.8°
C13	C12	C14	H11	60.0°	54.2°
C12	C13	S1	H17	180.0°	180.0°
C14	C12	C11	H8	122.0°	120.0°
C14	C12	C11	N1	123.7°	73.2°
C14	C12	C11	O3	59.8°	106.8°
C14	C12	C13	H5	60.3°	175.0°
C14	C12	C13	H6	59.5°	55.0°
C12	C14	H9	H10	120.0°	120.0°
C12	C14	H9	H11	120.0°	120.0°
C12	C14	H10	H11	120.0°	120.0°
C12	C11	N1	O3	176.5°	180.0°
C12	C11	N1	C7	174.8°	174.4°
C11	C12	C13	H5	178.8°	55.0°
C11	C12	C13	H6	61.4°	65.0°
C11	C12	C14	H9	62.7°	54.1°
C11	C12	C14	H10	177.3°	174.2°
C11	C12	C14	H11	57.3°	65.8°
C4	C5	C7	N1	164.2°	168.8°
C4	C5	C7	C10	65.1°	71.1°
C4	C5	C7	H2	52.1°	48.7°
C5	C4	C3	H13	178.6°	179.8°
C5	C7	N1	C11	143.2°	135.6°
C5	C7	N1	C10	127.1°	120.1°
C5	C7	N1	H2	110.6°	120.0°
C5	C7	C10	H2	115.3°	119.8°
C5	C7	C10	O1	120.8°	120.2°
C5	C7	C10	O2	61.4°	59.7°
C7	C5	C4	H1	0.5°	0.7°
C11	N1	C7	C10	89.7°	104.3°
C11	N1	C7	H2	32.7°	15.5°
C11	N1	C8	H3	103.6°	3.8°
C11	N1	C8	H4	12.6°	124.6°
N1	C11	C12	H8	1.8°	46.8°
C7	N1	C11	O3	1.7°	5.7°
N1	C7	C10	H2	121.8°	119.9°
N1	C7	C10	O1	2.1°	0.0°
N1	C7	C10	O2	175.6°	180.0°
C7	N1	C8	H3	81.4°	176.5°
C7	N1	C8	H4	162.4°	55.7°
O3	C11	C12	H8	178.2°	133.2°
C7	C10	O1	O2	177.7°	180.0°
C7	C10	O2	H16	177.8°	180.0°
O1	C10	C7	H2	123.9°	119.9°
O1	C10	O2	H16	0.0°	0.0°
O2	C10	C7	H2	53.9°	60.1°
H1	C4	C3	H13	1.4°	0.1°
H3	C8	C9	H14	22.2°	72.6°
H3	C8	C9	H15	138.0°	46.6°
H4	C8	C9	H14	94.0°	48.2°
H4	C8	C9	H15	21.8°	167.5°
H5	C13	C12	H8	60.9°	65.0°
H5	C13	S1	H17	59.9°	60.0°
H6	C13	C12	H8	179.4°	175.0°
H6	C13	S1	H17	59.9°	60.0°
H7	C1	C2	H12	0.4°	0.2°
H8	C12	C14	H9	59.2°	65.8°
H8	C12	C14	H10	60.9°	54.2°
H8	C12	C14	H11	179.2°	174.2°
H9	C14	H10	H11	120.0°	119.9°
H12	C2	C3	H13	0.7°	0.2°

Release date:	2020-12-16
Definition date:	2020-01-09
Last modified:	2020-12-11
Release status:	REL
Processing site:	PDBJ
Derived from:	6LJ2