KR8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	doub	1.38Å	1.38Å	Aromatic
C	C5	sing	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.40Å	1.40Å	Aromatic
C14	C13	doub	1.37Å	1.37Å	Aromatic
C15	N4	doub	1.31Å	1.34Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.40Å	1.41Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
N4	N3	sing	1.40Å	1.35Å	Aromatic
C3	N	sing	1.40Å	1.42Å
C12	N3	sing	1.37Å	1.36Å	Aromatic
C12	C10	doub	1.40Å	1.41Å	Aromatic
N3	N2	sing	1.40Å	1.34Å	Aromatic
N	C16	sing	1.47Å	1.46Å
N	C6	sing	1.39Å	1.37Å
N5	C6	doub	1.32Å	1.35Å	Aromatic
N5	C9	sing	1.33Å	1.34Å	Aromatic
C10	C9	sing	1.48Å	1.47Å
C10	C11	sing	1.40Å	1.40Å	Aromatic
N2	C11	doub	1.31Å	1.32Å	Aromatic
C6	N1	sing	1.32Å	1.35Å	Aromatic
C9	C8	doub	1.40Å	1.38Å	Aromatic
N1	C7	doub	1.32Å	1.34Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C13	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.08Å	1.08Å
C4	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C5	119.9°	120.1°
C	C1	C2	120.4°	120.1°
C1	C	H3	120.1°	119.9°
C	C1	H4	119.8°	119.9°
C	C5	C4	120.4°	120.1°
C5	C	H3	120.0°	120.0°
C	C5	H12	119.8°	119.9°
C1	C2	C3	119.8°	119.9°
C2	C1	H4	119.8°	120.0°
C1	C2	H10	120.1°	120.0°
C5	C4	C3	119.9°	119.9°
C5	C4	H11	120.1°	120.0°
C4	C5	H12	119.8°	120.0°
C15	C14	C13	115.7°	120.0°
C14	C15	N4	126.0°	121.1°
C14	C15	H2	117.0°	119.4°
C15	C14	H6	122.1°	120.0°
C14	C13	C12	119.6°	119.1°
C14	C13	H1	120.2°	120.5°
C13	C14	H6	122.1°	120.0°
C15	N4	N3	116.6°	120.6°
N4	C15	H2	117.0°	119.5°
C2	C3	C4	119.6°	119.9°
C2	C3	N	120.0°	120.1°
C3	C2	H10	120.1°	120.1°
C13	C12	N3	120.0°	119.7°
C13	C12	C10	136.5°	133.4°
C12	C13	H1	120.2°	120.5°
C4	C3	N	120.4°	120.0°
C3	C4	H11	120.1°	120.1°
N4	N3	C12	122.0°	119.6°
N4	N3	N2	122.5°	132.7°
C3	N	C16	116.5°	120.0°
C3	N	C6	119.4°	120.0°
N3	C12	C10	103.5°	106.9°
C12	N3	N2	115.5°	107.8°
C12	C10	C9	128.5°	126.5°
C12	C10	C11	104.7°	107.0°
N3	N2	C11	103.2°	109.4°
C16	N	C6	117.7°	120.0°
N	C16	H7	109.5°	109.5°
N	C16	H8	109.5°	109.4°
N	C16	H9	109.5°	109.5°
N	C6	N5	117.5°	119.1°
N	C6	N1	116.2°	119.2°
C6	N5	C9	116.0°	120.6°
N5	C6	N1	126.3°	121.7°
N5	C9	C10	117.8°	120.5°
N5	C9	C8	122.4°	118.9°
C9	C10	C11	126.8°	126.4°
C10	C9	C8	119.8°	120.6°
C10	C11	N2	113.1°	108.9°
C10	C11	H5	123.4°	125.6°
N2	C11	H5	123.4°	125.5°
C6	N1	C7	115.2°	121.1°
C9	C8	C7	116.5°	118.4°
C9	C8	H14	121.8°	120.7°
N1	C7	C8	123.7°	119.3°
N1	C7	H13	118.1°	120.4°
C8	C7	H13	118.2°	120.3°
C7	C8	H14	121.8°	120.8°
H7	C16	H8	109.4°	109.5°
H7	C16	H9	109.5°	109.4°
H8	C16	H9	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C5	H3	180.0°	179.8°
C	C1	C2	H4	180.0°	180.0°
C1	C	C5	C4	0.0°	0.1°
C	C1	C2	C3	0.1°	0.0°
C	C1	C2	H10	179.9°	180.0°
C1	C	C5	H12	180.0°	180.0°
C5	C	C1	C2	0.1°	0.1°
C	C5	C4	H12	180.0°	179.9°
C	C5	C4	C3	0.2°	0.0°
C5	C	C1	H4	179.9°	179.9°
C	C5	C4	H11	179.8°	179.9°
C1	C2	C3	H10	180.0°	180.0°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	N	179.0°	179.9°
C2	C1	C	H3	179.9°	179.8°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	H11	180.0°	180.0°
C5	C4	C3	N	179.1°	179.9°
C4	C5	C	H3	180.0°	179.8°
C15	C14	C13	H6	180.0°	180.0°
C14	C15	N4	H2	180.0°	180.0°
C15	C14	C13	C12	0.0°	0.0°
C14	C15	N4	N3	0.1°	0.0°
C15	C14	C13	H1	180.0°	180.0°
C13	C14	C15	N4	0.1°	0.0°
C14	C13	C12	H1	180.0°	179.9°
C14	C13	C12	N3	0.1°	0.0°
C14	C13	C12	C10	179.6°	180.0°
C13	C14	C15	H2	179.9°	180.0°
C15	N4	N3	C12	0.2°	0.0°
C15	N4	N3	N2	179.9°	179.8°
N4	C15	C14	H6	179.9°	180.0°
C2	C3	C4	N	179.0°	179.9°
C2	C3	N	C16	42.6°	67.5°
C2	C3	N	C6	108.6°	112.5°
C3	C2	C1	H4	179.9°	180.0°
C2	C3	C4	H11	179.8°	180.0°
C13	C12	N3	N4	0.2°	0.0°
C13	C12	N3	C10	179.8°	180.0°
C13	C12	N3	N2	179.9°	179.9°
C13	C12	C10	C9	1.5°	0.0°
C13	C12	C10	C11	179.9°	179.8°
C12	C13	C14	H6	179.9°	180.0°
C4	C3	N	C16	136.4°	112.6°
C4	C3	N	C6	72.5°	67.5°
C4	C3	C2	H10	180.0°	179.9°
C3	C4	C5	H12	179.8°	180.0°
N4	N3	C12	N2	179.9°	179.9°
N4	N3	C12	C10	179.6°	180.0°
N4	N3	N2	C11	179.8°	179.9°
N3	N4	C15	H2	180.0°	180.0°
C3	N	C16	C6	151.6°	179.9°
C3	N	C6	N5	15.6°	174.6°
C3	N	C6	N1	164.7°	5.2°
C3	N	C16	H7	180.0°	90.0°
C3	N	C16	H8	60.0°	30.0°
C3	N	C16	H9	60.0°	150.0°
N	C3	C2	H10	1.0°	0.0°
N	C3	C4	H11	0.9°	0.1°
N3	C12	C10	C9	178.2°	180.0°
N3	C12	C10	C11	0.4°	0.2°
C12	N3	N2	C11	0.1°	0.0°
N3	C12	C13	H1	179.9°	179.9°
C10	C12	N3	N2	0.3°	0.1°
C12	C10	C9	N5	9.5°	0.0°
C12	C10	C9	C11	178.3°	179.7°
C12	C10	C11	N2	0.4°	0.2°
C12	C10	C9	C8	169.2°	179.7°
C10	C12	C13	H1	0.4°	0.0°
C12	C10	C11	H5	179.6°	179.7°
N3	N2	C11	C10	0.2°	0.1°
N3	N2	C11	H5	179.8°	179.8°
C16	N	C6	N5	166.4°	5.4°
C16	N	C6	N1	13.9°	174.8°
N	C16	H7	H8	120.0°	120.0°
N	C16	H7	H9	120.0°	120.0°
N	C16	H8	H9	120.0°	120.0°
N	C6	N5	N1	179.6°	179.8°
N	C6	N5	C9	179.5°	180.0°
N	C6	N1	C7	179.3°	180.0°
C6	N	C16	H7	28.4°	90.0°
C6	N	C16	H8	91.6°	150.1°
C6	N	C16	H9	148.4°	30.1°
C6	N5	C9	C10	178.5°	179.8°
C6	N5	C9	C8	0.2°	0.0°
N5	C6	N1	C7	0.3°	0.3°
N5	C9	C10	C8	178.8°	179.7°
N5	C9	C10	C11	172.2°	179.7°
C9	N5	C6	N1	0.2°	0.2°
N5	C9	C8	C7	0.4°	0.2°
N5	C9	C8	H14	179.6°	180.0°
C9	C10	C11	N2	178.2°	180.0°
C10	C9	C8	C7	178.3°	180.0°
C9	C10	C11	H5	1.8°	0.1°
C10	C9	C8	H14	1.7°	0.3°
C10	C11	N2	H5	180.0°	179.9°
C11	C10	C9	C8	9.0°	0.0°
C6	N1	C7	C8	0.1°	0.0°
C6	N1	C7	H13	179.9°	180.0°
C9	C8	C7	N1	0.2°	0.2°
C9	C8	C7	H14	180.0°	179.8°
C9	C8	C7	H13	179.8°	179.7°
N1	C7	C8	H13	180.0°	179.9°
N1	C7	C8	H14	179.8°	180.0°
H1	C13	C14	H6	0.1°	0.0°
H2	C15	C14	H6	0.1°	0.0°
H3	C	C1	H4	0.1°	0.2°
H3	C	C5	H12	0.0°	0.2°
H4	C1	C2	H10	0.1°	0.0°
H7	C16	H8	H9	120.0°	120.0°
H11	C4	C5	H12	0.2°	0.0°
H13	C7	C8	H14	0.2°	0.1°

Release date:	2019-06-26
Definition date:	2019-06-18
Last modified:	2019-06-21
Release status:	REL
Processing site:	PDBE
Derived from:	6S1I