TKQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
I	C4	sing	2.10Å	2.10Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C6	C1	doub	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C1	N	sing	1.40Å	1.40Å
N1	C	sing	1.35Å	1.36Å
N1	C7	sing	1.46Å	1.46Å
N	C	sing	1.35Å	1.37Å
C8	C7	sing	1.53Å	1.47Å
C8	C9	sing	1.51Å	1.52Å
C	O	doub	1.22Å	1.25Å
C9	C14	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	S	sing	1.76Å	1.77Å
N2	S	sing	1.66Å	1.60Å
O2	S	doub	1.42Å	1.45Å
S	O1	doub	1.42Å	1.43Å
N1	H1	sing	0.97Å	1.00Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
N2	H6	sing	0.97Å	1.00Å
N2	H7	sing	0.97Å	1.00Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å
N	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
I	C4	C5	119.2°	119.9°
I	C4	C3	120.0°	119.9°
C4	C5	C6	119.6°	120.1°
C5	C4	C3	120.8°	120.2°
C4	C5	H8	120.2°	120.0°
C5	C6	C1	120.3°	119.9°
C6	C5	H8	120.2°	119.9°
C5	C6	H9	119.8°	120.1°
C4	C3	C2	119.4°	120.0°
C4	C3	H10	120.3°	120.0°
C6	C1	C2	119.6°	119.9°
C6	C1	N	114.6°	120.0°
C1	C6	H9	119.9°	120.1°
C3	C2	C1	120.2°	120.0°
C2	C3	H10	120.3°	120.0°
C3	C2	H11	119.9°	120.0°
C2	C1	N	125.6°	120.1°
C1	C2	H11	119.9°	120.0°
C1	N	C	130.4°	120.0°
C1	N	H16	114.8°	120.1°
C	N1	C7	118.0°	120.0°
N1	C	N	110.3°	120.0°
N1	C	O	124.0°	120.0°
C	N1	H1	121.0°	120.0°
N1	C7	C8	114.0°	109.5°
C7	N1	H1	121.0°	120.0°
N1	C7	H2	108.3°	109.5°
N1	C7	H3	108.3°	109.5°
N	C	O	125.5°	120.0°
C	N	H16	114.8°	120.0°
C7	C8	C9	112.8°	109.5°
C8	C7	H2	108.3°	109.5°
C8	C7	H3	108.3°	109.5°
C7	C8	H4	108.7°	109.4°
C7	C8	H5	108.6°	109.4°
C8	C9	C14	120.7°	120.0°
C8	C9	C10	120.8°	120.0°
C9	C8	H4	108.6°	109.5°
C9	C8	H5	108.6°	109.5°
C14	C9	C10	118.4°	120.1°
C9	C14	C13	121.6°	120.0°
C9	C14	H15	119.2°	120.0°
C9	C10	C11	121.2°	119.9°
C9	C10	H13	119.4°	120.1°
C14	C13	C12	119.7°	119.9°
C14	C13	H14	120.2°	120.0°
C13	C14	H15	119.2°	120.0°
C10	C11	C12	119.4°	120.0°
C10	C11	H12	120.3°	119.9°
C11	C10	H13	119.4°	120.0°
C13	C12	C11	119.7°	120.0°
C13	C12	S	118.7°	120.0°
C12	C13	H14	120.1°	120.0°
C11	C12	S	121.6°	120.0°
C12	C11	H12	120.3°	120.0°
C12	S	N2	107.9°	107.2°
C12	S	O2	106.7°	106.4°
C12	S	O1	105.8°	106.4°
N2	S	O2	110.3°	106.4°
N2	S	O1	109.8°	106.4°
S	N2	H6	109.5°	120.0°
S	N2	H7	109.5°	120.0°
O2	S	O1	115.9°	123.1°
H2	C7	H3	109.5°	109.4°
H4	C8	H5	109.4°	109.5°
H6	N2	H7	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
I	C4	C5	C3	176.9°	179.7°
I	C4	C5	C6	174.1°	180.0°
I	C4	C3	C2	174.8°	179.8°
I	C4	C5	H8	5.9°	0.3°
I	C4	C3	H10	5.1°	0.3°
C4	C5	C6	H8	180.0°	179.6°
C4	C5	C6	C1	0.6°	0.1°
C5	C4	C3	C2	2.1°	0.5°
C4	C5	C6	H9	179.4°	180.0°
C5	C4	C3	H10	177.9°	180.0°
C6	C5	C4	C3	2.8°	0.3°
C5	C6	C1	H9	180.0°	179.9°
C5	C6	C1	C2	2.3°	0.0°
C5	C6	C1	N	173.3°	179.8°
C4	C3	C2	H10	180.0°	179.5°
C4	C3	C2	C1	0.8°	0.5°
C3	C4	C5	H8	177.2°	180.0°
C4	C3	C2	H11	179.1°	179.4°
C6	C1	C2	C3	3.0°	0.2°
C6	C1	C2	N	175.1°	179.7°
C6	C1	N	C	179.8°	146.4°
C1	C6	C5	H8	179.4°	179.7°
C6	C1	C2	H11	177.0°	179.7°
C6	C1	N	H16	0.2°	33.6°
C3	C2	C1	H11	180.0°	179.9°
C3	C2	C1	N	172.1°	180.0°
C2	C1	N	C	4.9°	33.3°
C2	C1	C6	H9	177.8°	180.0°
C1	C2	C3	H10	179.1°	180.0°
C2	C1	N	H16	175.1°	146.7°
C1	N	C	N1	116.7°	174.7°
C1	N	C	H16	180.0°	180.0°
C1	N	C	O	67.7°	5.2°
N	C1	C6	H9	6.6°	0.3°
N	C1	C2	H11	7.9°	0.1°
C	N1	C7	H1	180.0°	179.7°
N1	C	N	O	175.6°	179.9°
C	N1	C7	C8	149.6°	180.0°
C	N1	C7	H2	89.7°	59.9°
C	N1	C7	H3	29.0°	60.0°
N1	C	N	H16	63.3°	5.3°
C7	N1	C	N	148.8°	179.9°
N1	C7	C8	H2	120.7°	120.1°
N1	C7	C8	H3	120.6°	120.0°
N1	C7	C8	C9	171.9°	180.0°
C7	N1	C	O	26.9°	0.0°
N1	C7	H2	H3	117.9°	120.0°
N1	C7	C8	H4	51.4°	59.9°
N1	C7	C8	H5	67.6°	60.0°
N	C	N1	H1	31.3°	0.3°
C7	C8	C9	H4	120.5°	120.0°
C7	C8	C9	H5	120.5°	119.9°
C7	C8	C9	C14	123.5°	90.0°
C7	C8	C9	C10	59.6°	89.7°
C8	C7	N1	H1	30.4°	0.3°
C8	C7	H2	H3	117.9°	120.0°
C7	C8	H4	H5	118.5°	119.9°
C8	C9	C14	C10	177.0°	179.8°
C8	C9	C14	C13	174.8°	180.0°
C8	C9	C10	C11	174.4°	180.0°
C9	C8	C7	H2	67.4°	60.0°
C9	C8	C7	H3	51.3°	60.0°
C9	C8	H4	H5	118.5°	120.1°
C8	C9	C10	H13	5.6°	0.0°
C8	C9	C14	H15	5.2°	0.1°
O	C	N1	H1	153.1°	179.7°
O	C	N	H16	112.3°	174.8°
C9	C14	C13	H15	180.0°	180.0°
C14	C9	C10	C11	2.6°	0.3°
C9	C14	C13	C12	1.0°	0.0°
C14	C9	C8	H4	3.0°	30.0°
C14	C9	C8	H5	116.0°	150.0°
C14	C9	C10	H13	177.4°	179.7°
C9	C14	C13	H14	179.0°	179.8°
C10	C9	C14	C13	2.2°	0.3°
C9	C10	C11	H13	180.0°	180.0°
C9	C10	C11	C12	1.8°	0.0°
C10	C9	C8	H4	179.9°	150.3°
C10	C9	C8	H5	60.9°	30.2°
C9	C10	C11	H12	178.2°	179.8°
C10	C9	C14	H15	177.8°	179.7°
C14	C13	C12	H14	180.0°	179.8°
C14	C13	C12	C11	0.1°	0.2°
C14	C13	C12	S	179.5°	179.8°
C10	C11	C12	C13	0.5°	0.2°
C10	C11	C12	H12	180.0°	179.8°
C10	C11	C12	S	179.1°	179.8°
C13	C12	C11	S	179.6°	180.0°
C13	C12	S	N2	133.2°	90.0°
C13	C12	S	O2	14.7°	23.5°
C13	C12	S	O1	109.3°	156.4°
C13	C12	C11	H12	179.5°	180.0°
C12	C13	C14	H15	179.0°	179.9°
C11	C12	S	N2	47.2°	90.0°
C11	C12	S	O2	165.7°	156.5°
C11	C12	S	O1	70.4°	23.5°
C12	C11	C10	H13	178.2°	180.0°
C11	C12	C13	H14	179.9°	180.0°
C12	S	N2	O2	116.2°	113.6°
C12	S	N2	O1	114.9°	113.6°
C12	S	O2	O1	117.5°	123.0°
C12	S	N2	H6	180.0°	180.0°
C12	S	N2	H7	60.0°	0.0°
S	C12	C11	H12	0.9°	0.0°
S	C12	C13	H14	0.5°	0.1°
N2	S	O2	O1	125.6°	122.9°
S	N2	H6	H7	120.0°	180.0°
O2	S	N2	H6	63.8°	66.4°
O2	S	N2	H7	56.2°	113.6°
O1	S	N2	H6	65.1°	66.5°
O1	S	N2	H7	174.9°	113.5°
H1	N1	C7	H2	90.2°	119.7°
H1	N1	C7	H3	151.0°	120.3°
H2	C7	C8	H4	172.1°	180.0°
H2	C7	C8	H5	53.1°	60.0°
H3	C7	C8	H4	69.2°	60.1°
H3	C7	C8	H5	171.8°	180.0°
H8	C5	C6	H9	0.6°	0.4°
H10	C3	C2	H11	0.9°	0.1°
H12	C11	C10	H13	1.8°	0.2°
H14	C13	C14	H15	1.0°	0.2°

Release date:	2022-01-12
Definition date:	2021-01-07
Last modified:	2022-01-07
Release status:	REL
Processing site:	PDBE
Derived from:	7BG5