TKE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
I	C4	sing	2.10Å	2.12Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	N	sing	1.40Å	1.41Å
N1	C	sing	1.35Å	1.33Å
N1	C7	sing	1.46Å	1.48Å
N	C	sing	1.35Å	1.36Å
C8	C7	sing	1.53Å	1.46Å
C8	C9	sing	1.51Å	1.53Å
C	S	doub	1.71Å	1.64Å
C9	C10	doub	1.38Å	1.37Å	Aromatic
C9	C14	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C12	S1	sing	1.76Å	1.77Å
N2	S1	sing	1.66Å	1.57Å
O1	S1	doub	1.42Å	1.44Å
S1	O	doub	1.42Å	1.45Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
N1	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
N2	H11	sing	0.97Å	1.00Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
N	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
I	C4	C3	119.4°	119.9°
I	C4	C5	119.6°	120.0°
C4	C3	C2	119.5°	120.0°
C3	C4	C5	120.4°	120.1°
C4	C3	H2	120.3°	120.0°
C3	C2	C1	120.2°	120.0°
C3	C2	H1	119.9°	120.0°
C2	C3	H2	120.3°	120.0°
C4	C5	C6	119.4°	120.1°
C4	C5	H3	120.3°	119.9°
C2	C1	C6	119.4°	119.8°
C2	C1	N	122.0°	120.1°
C1	C2	H1	119.9°	120.0°
C5	C6	C1	120.3°	120.0°
C6	C5	H3	120.3°	120.0°
C5	C6	H6	119.9°	120.1°
C6	C1	N	117.1°	120.1°
C1	C6	H6	119.9°	120.0°
C1	N	C	134.4°	120.0°
C1	N	H16	112.8°	120.0°
C	N1	C7	120.5°	120.0°
N1	C	N	128.5°	120.0°
N1	C	S	117.1°	120.0°
C	N1	H9	119.7°	120.0°
N1	C7	C8	111.8°	109.5°
N1	C7	H7	108.9°	109.5°
N1	C7	H8	108.9°	109.4°
C7	N1	H9	119.8°	120.0°
N	C	S	114.4°	120.0°
C	N	H16	112.8°	120.0°
C7	C8	C9	116.0°	109.5°
C8	C7	H7	108.9°	109.5°
C8	C7	H8	108.9°	109.4°
C7	C8	H14	107.8°	109.5°
C7	C8	H15	107.8°	109.4°
C8	C9	C10	121.2°	120.0°
C8	C9	C14	120.3°	120.0°
C9	C8	H14	107.8°	109.5°
C9	C8	H15	107.9°	109.5°
C10	C9	C14	118.4°	120.1°
C9	C10	C11	121.1°	120.0°
C9	C10	H4	119.5°	120.0°
C9	C14	C13	121.7°	119.9°
C9	C14	H13	119.2°	120.1°
C10	C11	C12	120.0°	120.0°
C11	C10	H4	119.4°	120.0°
C10	C11	H5	120.0°	119.9°
C14	C13	C12	119.2°	120.0°
C14	C13	H12	120.4°	120.0°
C13	C14	H13	119.1°	120.0°
C11	C12	C13	119.6°	120.1°
C11	C12	S1	121.3°	120.0°
C12	C11	H5	120.0°	120.1°
C13	C12	S1	119.1°	120.0°
C12	C13	H12	120.4°	120.0°
C12	S1	N2	108.0°	107.2°
C12	S1	O1	107.6°	106.4°
C12	S1	O	106.1°	106.4°
N2	S1	O1	110.2°	106.4°
N2	S1	O	108.5°	106.4°
S1	N2	H10	109.5°	120.0°
S1	N2	H11	109.5°	120.0°
O1	S1	O	116.1°	123.2°
H7	C7	H8	109.5°	109.5°
H10	N2	H11	109.4°	120.0°
H14	C8	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
I	C4	C3	C5	171.2°	180.0°
I	C4	C3	C2	164.5°	180.0°
I	C4	C5	C6	164.4°	180.0°
I	C4	C3	H2	15.5°	0.0°
I	C4	C5	H3	15.6°	0.1°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	C1	0.6°	0.0°
C3	C4	C5	C6	6.7°	0.1°
C4	C3	C2	H1	179.5°	179.7°
C3	C4	C5	H3	173.2°	179.9°
C2	C3	C4	C5	6.7°	0.0°
C3	C2	C1	H1	180.0°	179.7°
C3	C2	C1	C6	7.6°	0.1°
C3	C2	C1	N	158.0°	179.7°
C4	C5	C6	H3	180.0°	179.8°
C4	C5	C6	C1	0.4°	0.1°
C5	C4	C3	H2	173.3°	180.0°
C4	C5	C6	H6	179.6°	179.9°
C2	C1	C6	C5	7.5°	0.1°
C2	C1	C6	N	166.3°	179.8°
C2	C1	N	C	29.1°	45.5°
C1	C2	C3	H2	179.5°	180.0°
C2	C1	C6	H6	172.5°	179.9°
C2	C1	N	H16	150.8°	134.6°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	N	158.8°	179.6°
C6	C1	N	C	136.8°	134.7°
C6	C1	C2	H1	172.4°	179.7°
C1	C6	C5	H3	179.6°	180.0°
C6	C1	N	H16	43.3°	45.2°
C1	N	C	N1	9.1°	175.7°
C1	N	C	H16	180.0°	179.9°
C1	N	C	S	167.7°	4.3°
N	C1	C2	H1	22.0°	0.1°
N	C1	C6	H6	21.2°	0.3°
C	N1	C7	H9	180.0°	179.9°
N1	C	N	S	176.8°	180.0°
C	N1	C7	C8	157.2°	180.0°
C	N1	C7	H7	82.4°	59.9°
C	N1	C7	H8	36.9°	60.1°
N1	C	N	H16	170.9°	4.2°
C7	N1	C	N	167.2°	179.9°
N1	C7	C8	H7	120.3°	120.1°
N1	C7	C8	H8	120.4°	120.0°
N1	C7	C8	C9	170.2°	180.0°
C7	N1	C	S	9.5°	0.0°
N1	C7	H7	H8	118.9°	120.0°
N1	C7	C8	H14	49.3°	60.0°
N1	C7	C8	H15	68.8°	60.0°
N	C	N1	H9	12.8°	0.0°
C7	C8	C9	H14	121.0°	120.0°
C7	C8	C9	H15	120.9°	120.0°
C7	C8	C9	C10	60.2°	90.0°
C7	C8	C9	C14	124.9°	89.4°
C8	C7	H7	H8	118.9°	120.0°
C8	C7	N1	H9	22.8°	0.1°
C7	C8	H14	H15	117.0°	120.0°
C8	C9	C10	C14	175.0°	179.4°
C8	C9	C10	C11	173.5°	180.0°
C8	C9	C14	C13	175.0°	180.0°
C8	C9	C10	H4	6.5°	0.3°
C9	C8	C7	H7	69.4°	60.0°
C9	C8	C7	H8	49.9°	60.0°
C8	C9	C14	H13	5.0°	0.3°
C9	C8	H14	H15	117.1°	120.0°
S	C	N1	H9	170.5°	180.0°
S	C	N	H16	12.4°	175.8°
C9	C10	C11	H4	180.0°	179.7°
C10	C9	C14	C13	0.1°	0.6°
C9	C10	C11	C12	0.7°	0.3°
C9	C10	C11	H5	179.3°	179.7°
C10	C9	C14	H13	179.9°	179.7°
C10	C9	C8	H14	178.9°	30.0°
C10	C9	C8	H15	60.7°	150.0°
C14	C9	C10	C11	1.5°	0.6°
C9	C14	C13	H13	180.0°	179.7°
C9	C14	C13	C12	2.1°	0.3°
C14	C9	C10	H4	178.5°	179.8°
C9	C14	C13	H12	177.8°	179.7°
C14	C9	C8	H14	4.0°	150.5°
C14	C9	C8	H15	114.2°	30.6°
C10	C11	C12	H5	180.0°	180.0°
C10	C11	C12	C13	1.5°	0.0°
C10	C11	C12	S1	179.4°	180.0°
C14	C13	C12	C11	2.9°	0.0°
C14	C13	C12	H12	180.0°	180.0°
C14	C13	C12	S1	179.2°	180.0°
C11	C12	C13	S1	177.9°	180.0°
C11	C12	S1	N2	45.6°	90.0°
C11	C12	S1	O1	164.5°	23.5°
C11	C12	S1	O	70.6°	156.5°
C12	C11	C10	H4	179.3°	180.0°
C11	C12	C13	H12	177.1°	180.0°
C13	C12	S1	N2	136.5°	90.0°
C13	C12	S1	O1	17.6°	156.5°
C13	C12	S1	O	107.3°	23.5°
C13	C12	C11	H5	178.5°	180.0°
C12	C13	C14	H13	177.9°	180.0°
C12	S1	N2	O1	117.2°	113.5°
C12	S1	N2	O	114.6°	113.6°
C12	S1	O1	O	118.6°	123.0°
S1	C12	C11	H5	0.6°	0.1°
C12	S1	N2	H10	180.0°	0.0°
C12	S1	N2	H11	60.0°	180.0°
S1	C12	C13	H12	0.9°	0.1°
N2	S1	O1	O	123.9°	122.9°
S1	N2	H10	H11	120.0°	180.0°
O1	S1	N2	H10	62.8°	113.5°
O1	S1	N2	H11	57.2°	66.5°
O	S1	N2	H10	65.4°	113.6°
O	S1	N2	H11	174.6°	66.5°
H1	C2	C3	H2	0.5°	0.3°
H3	C5	C6	H6	0.4°	0.1°
H4	C10	C11	H5	0.7°	0.0°
H7	C7	N1	H9	97.6°	120.0°
H7	C7	C8	H14	169.6°	180.0°
H7	C7	C8	H15	51.5°	60.0°
H8	C7	N1	H9	143.1°	120.0°
H8	C7	C8	H14	71.1°	60.0°
H8	C7	C8	H15	170.8°	180.0°
H12	C13	C14	H13	2.2°	0.1°

Release date:	2022-01-12
Definition date:	2021-01-04
Last modified:	2022-01-07
Release status:	REL
Processing site:	PDBE
Derived from:	7BFA