K4K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C8	sing	1.51Å	1.50Å
C16	C17	sing	1.53Å	1.53Å
C8	C13	doub	1.33Å	1.33Å	Aromatic
C8	S7	sing	1.76Å	1.75Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
S7	C11	sing	1.76Å	1.75Å	Aromatic
O12	C4	doub	1.21Å	1.21Å
C17	N15	sing	1.47Å	1.47Å
C14	C11	doub	1.33Å	1.33Å	Aromatic
C4	N15	sing	1.35Å	1.35Å
C4	C3	sing	1.51Å	1.52Å
O9	C1	doub	1.21Å	1.21Å
O23	C3	sing	1.43Å	1.43Å
C3	C1	sing	1.51Å	1.51Å
C3	C6	sing	1.55Å	1.54Å
C1	N2	sing	1.34Å	1.34Å
C6	C5	sing	1.55Å	1.54Å
N2	C10	sing	1.40Å	1.39Å
N2	C5	sing	1.47Å	1.46Å
C19	C10	doub	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C10	C18	sing	1.39Å	1.38Å	Aromatic
C20	C22	doub	1.38Å	1.38Å	Aromatic
C18	C21	doub	1.38Å	1.38Å	Aromatic
C22	C21	sing	1.38Å	1.38Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.09Å	1.10Å
C19	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.08Å	1.08Å
C22	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
N15	H14	sing	0.97Å	1.00Å
C17	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.09Å	1.10Å
C18	H17	sing	1.08Å	1.08Å
O23	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C16	C17	107.0°	109.5°
C16	C8	C13	125.5°	125.2°
C16	C8	S7	124.7°	125.2°
C8	C16	H4	110.1°	109.4°
C8	C16	H5	110.1°	109.4°
C16	C17	N15	109.4°	109.5°
C17	C16	H4	110.1°	109.5°
C17	C16	H5	110.1°	109.5°
C16	C17	H15	109.5°	109.5°
C16	C17	H16	109.5°	109.5°
C13	C8	S7	109.8°	109.6°
C8	C13	C14	114.8°	114.9°
C8	C13	H2	122.6°	122.5°
C8	S7	C11	90.8°	91.0°
C13	C14	C11	114.8°	114.9°
C14	C13	H2	122.6°	122.5°
C13	C14	H3	122.6°	122.5°
S7	C11	C14	109.7°	109.6°
S7	C11	H1	125.1°	125.2°
O12	C4	N15	119.5°	120.0°
O12	C4	C3	120.1°	120.0°
C17	N15	C4	120.3°	120.0°
C17	N15	H14	119.8°	120.0°
N15	C17	H15	109.5°	109.5°
N15	C17	H16	109.5°	109.5°
C14	C11	H1	125.1°	125.2°
C11	C14	H3	122.6°	122.6°
N15	C4	C3	120.4°	120.0°
C4	N15	H14	119.9°	120.0°
C4	C3	O23	112.4°	110.6°
C4	C3	C1	112.8°	110.5°
C4	C3	C6	109.8°	110.5°
O9	C1	C3	124.5°	124.9°
O9	C1	N2	125.1°	125.0°
O23	C3	C1	108.3°	110.5°
O23	C3	C6	107.8°	110.4°
C3	O23	H18	109.5°	114.0°
C1	C3	C6	105.4°	104.2°
C3	C1	N2	110.4°	110.1°
C3	C6	C5	103.5°	101.7°
C3	C6	H12	110.9°	111.0°
C3	C6	H13	110.9°	110.9°
C1	N2	C10	125.3°	124.3°
C1	N2	C5	112.2°	111.3°
C6	C5	N2	106.7°	105.5°
C6	C5	H10	110.2°	110.2°
C6	C5	H11	110.1°	110.3°
C5	C6	H12	110.9°	111.0°
C5	C6	H13	111.0°	111.0°
C10	N2	C5	122.4°	124.3°
N2	C10	C19	119.1°	120.0°
N2	C10	C18	120.5°	120.1°
N2	C5	H10	110.2°	110.3°
N2	C5	H11	110.2°	110.3°
C10	C19	C20	119.6°	119.9°
C19	C10	C18	120.4°	119.9°
C10	C19	H6	120.2°	120.1°
C19	C20	C22	119.8°	120.1°
C20	C19	H6	120.2°	120.0°
C19	C20	H7	120.1°	119.9°
C10	C18	C21	119.6°	119.9°
C10	C18	H17	120.2°	120.1°
C20	C22	C21	120.5°	120.2°
C22	C20	H7	120.1°	120.0°
C20	C22	H9	119.7°	119.9°
C18	C21	C22	120.0°	120.1°
C18	C21	H8	120.0°	120.0°
C21	C18	H17	120.2°	120.0°
C22	C21	H8	120.0°	120.0°
C21	C22	H9	119.7°	119.9°
H4	C16	H5	109.5°	109.5°
H10	C5	H11	109.5°	110.2°
H12	C6	H13	109.5°	110.9°
H15	C17	H16	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C16	C17	H4	119.6°	120.0°
C8	C16	C17	H5	119.6°	120.0°
C16	C8	C13	S7	179.3°	179.7°
C16	C8	C13	C14	179.5°	179.7°
C16	C8	S7	C11	179.6°	179.7°
C8	C16	C17	N15	65.1°	179.9°
C16	C8	C13	H2	0.6°	0.3°
C8	C16	H4	H5	121.1°	119.9°
C8	C16	C17	H15	174.9°	60.0°
C8	C16	C17	H16	54.9°	60.0°
C17	C16	C8	C13	97.3°	90.0°
C17	C16	C8	S7	81.8°	89.7°
C16	C17	N15	H15	120.0°	120.0°
C16	C17	N15	H16	120.0°	120.0°
C16	C17	N15	C4	92.4°	180.0°
C17	C16	H4	H5	121.1°	120.0°
C16	C17	N15	H14	87.6°	0.0°
C16	C17	H15	H16	120.0°	120.0°
C8	C13	C14	H2	180.0°	180.0°
C13	C8	S7	C11	0.3°	0.0°
C8	C13	C14	C11	0.1°	0.1°
C8	C13	C14	H3	179.9°	180.0°
C13	C8	C16	H4	22.3°	150.0°
C13	C8	C16	H5	143.1°	30.0°
S7	C8	C13	C14	0.2°	0.0°
C8	S7	C11	C14	0.3°	0.1°
C8	S7	C11	H1	179.7°	180.0°
S7	C8	C13	H2	179.8°	180.0°
S7	C8	C16	H4	158.6°	30.4°
S7	C8	C16	H5	37.8°	150.3°
C13	C14	C11	S7	0.3°	0.1°
C13	C14	C11	H3	180.0°	179.9°
C13	C14	C11	H1	179.7°	180.0°
S7	C11	C14	H1	180.0°	179.9°
S7	C11	C14	H3	179.7°	180.0°
O12	C4	N15	C17	0.4°	0.0°
O12	C4	N15	C3	179.0°	180.0°
O12	C4	C3	O23	13.9°	143.8°
O12	C4	C3	C1	136.7°	93.5°
O12	C4	C3	C6	106.0°	21.2°
O12	C4	N15	H14	179.6°	180.0°
C17	N15	C4	H14	180.0°	180.0°
C17	N15	C4	C3	179.4°	180.0°
N15	C17	C16	H4	54.5°	60.0°
N15	C17	C16	H5	175.3°	60.0°
N15	C17	H15	H16	120.0°	120.0°
C11	C14	C13	H2	179.9°	179.9°
N15	C4	C3	O23	167.0°	36.2°
N15	C4	C3	C1	44.2°	86.5°
N15	C4	C3	C6	73.0°	158.8°
C4	N15	C17	H15	27.6°	60.0°
C4	N15	C17	H16	147.6°	60.0°
C4	C3	C1	O9	68.9°	44.9°
C4	C3	O23	C1	125.3°	122.7°
C4	C3	O23	C6	121.1°	122.6°
C4	C3	C1	C6	119.8°	118.7°
C4	C3	C1	N2	111.4°	135.0°
C4	C3	C6	C5	109.2°	143.5°
C4	C3	C6	H12	131.7°	98.4°
C4	C3	C6	H13	9.8°	25.4°
C3	C4	N15	H14	0.6°	0.0°
C4	C3	O23	H18	6.1°	61.1°
O9	C1	C3	O23	56.2°	77.8°
O9	C1	C3	N2	179.7°	179.8°
O9	C1	C3	C6	171.3°	163.5°
O9	C1	N2	C10	1.6°	0.2°
O9	C1	N2	C5	179.6°	179.8°
O23	C3	C1	C6	115.1°	118.6°
O23	C3	C1	N2	123.6°	102.3°
O23	C3	C6	C5	128.1°	93.9°
O23	C3	C6	H12	9.0°	24.3°
O23	C3	C6	H13	112.9°	148.0°
C1	C3	C6	C5	12.6°	24.8°
C3	C1	N2	C10	178.1°	179.6°
C3	C1	N2	C5	0.2°	0.4°
C1	C3	C6	H12	106.5°	142.9°
C1	C3	C6	H13	131.6°	93.3°
C1	C3	O23	H18	131.4°	61.5°
C6	C3	C1	N2	8.4°	16.3°
C3	C6	C5	H12	119.0°	118.1°
C3	C6	C5	H13	119.0°	118.1°
C3	C6	C5	N2	12.7°	25.4°
C3	C6	C5	H10	132.3°	144.4°
C3	C6	C5	H11	106.9°	93.7°
C3	C6	H12	H13	122.7°	123.8°
C6	C3	O23	H18	115.0°	176.3°
C1	N2	C5	C6	8.3°	17.0°
C1	N2	C10	C5	177.8°	179.9°
C1	N2	C10	C19	54.8°	174.0°
C1	N2	C10	C18	127.7°	5.7°
C1	N2	C5	H10	127.9°	136.0°
C1	N2	C5	H11	111.3°	102.1°
C6	C5	N2	C10	169.8°	163.0°
C6	C5	N2	H10	119.6°	119.0°
C6	C5	N2	H11	119.5°	119.1°
C6	C5	H10	H11	121.2°	122.0°
C5	C6	H12	H13	122.8°	123.9°
N2	C10	C19	C18	177.5°	179.7°
N2	C10	C19	C20	179.0°	179.7°
N2	C10	C18	C21	179.0°	179.7°
N2	C10	C19	H6	1.0°	0.3°
C10	N2	C5	H10	50.2°	44.0°
C10	N2	C5	H11	70.7°	77.9°
N2	C10	C18	H17	1.0°	0.4°
C5	N2	C10	C19	123.0°	6.1°
C5	N2	C10	C18	54.5°	174.3°
N2	C5	H10	H11	121.3°	122.0°
N2	C5	C6	H12	106.3°	143.5°
N2	C5	C6	H13	131.7°	92.7°
C10	C19	C20	H6	180.0°	180.0°
C10	C19	C20	C22	0.7°	0.0°
C19	C10	C18	C21	1.5°	0.0°
C10	C19	C20	H7	179.3°	180.0°
C19	C10	C18	H17	178.5°	179.9°
C20	C19	C10	C18	1.5°	0.0°
C19	C20	C22	H7	180.0°	179.9°
C19	C20	C22	C21	0.1°	0.1°
C19	C20	C22	H9	179.9°	180.0°
C10	C18	C21	H17	180.0°	179.9°
C10	C18	C21	C22	0.9°	0.0°
C18	C10	C19	H6	178.5°	180.0°
C10	C18	C21	H8	179.1°	180.0°
C20	C22	C21	C18	0.2°	0.1°
C20	C22	C21	H9	180.0°	179.9°
C22	C20	C19	H6	179.3°	180.0°
C20	C22	C21	H8	179.8°	180.0°
C18	C21	C22	H8	180.0°	180.0°
C18	C21	C22	H9	179.8°	180.0°
C21	C22	C20	H7	179.9°	180.0°
C22	C21	C18	H17	179.1°	179.9°
H1	C11	C14	H3	0.3°	0.1°
H2	C13	C14	H3	0.1°	0.0°
H4	C16	C17	H15	65.5°	180.0°
H4	C16	C17	H16	174.5°	60.0°
H5	C16	C17	H15	55.3°	60.0°
H5	C16	C17	H16	64.7°	180.0°
H6	C19	C20	H7	0.7°	0.1°
H7	C20	C22	H9	0.1°	0.1°
H8	C21	C22	H9	0.2°	0.1°
H8	C21	C18	H17	0.9°	0.1°
H10	C5	C6	H12	13.3°	97.5°
H10	C5	C6	H13	108.7°	26.3°
H11	C5	C6	H12	134.1°	24.4°
H11	C5	C6	H13	12.1°	148.2°
H14	N15	C17	H15	152.4°	120.0°
H14	N15	C17	H16	32.4°	120.0°

Release date:	2019-05-01
Definition date:	2019-04-23
Last modified:	2019-04-26
Release status:	REL
Processing site:	EBI
Derived from:	6QEG