KUI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C15	sing	1.40Å	1.34Å
F2	C15	sing	1.40Å	1.33Å
C15	F	sing	1.40Å	1.33Å
C15	C12	sing	1.51Å	1.50Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C14	C9	doub	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
C9	C6	sing	1.48Å	1.47Å
C7	C6	doub	1.37Å	1.43Å
C7	C8	sing	1.40Å	1.38Å
C6	N2	sing	1.37Å	1.32Å
N2	C5	sing	1.37Å	1.34Å
C8	O2	doub	1.22Å	1.34Å
C8	N1	sing	1.35Å	1.40Å
C	C1	sing	1.53Å	1.47Å
C5	N1	sing	1.36Å	1.38Å	Aromatic
C5	C3	doub	1.39Å	1.39Å	Aromatic
N1	N	sing	1.40Å	1.38Å	Aromatic
O	C1	sing	1.45Å	1.46Å
O	C2	sing	1.35Å	1.33Å
C3	C2	sing	1.47Å	1.48Å
C3	C4	sing	1.41Å	1.41Å	Aromatic
N	C4	doub	1.30Å	1.33Å	Aromatic
C2	O1	doub	1.22Å	1.21Å
C7	H1	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C15	F2	105.6°	109.4°
F1	C15	F	106.2°	109.5°
F1	C15	C12	113.0°	109.5°
F2	C15	F	105.8°	109.4°
F2	C15	C12	112.6°	109.5°
F	C15	C12	113.0°	109.5°
C15	C12	C13	120.9°	119.9°
C15	C12	C11	120.7°	119.8°
C13	C12	C11	118.4°	120.3°
C12	C13	C14	120.9°	120.2°
C12	C13	H11	119.5°	119.9°
C12	C11	C10	120.9°	120.2°
C12	C11	H10	119.5°	119.9°
C13	C14	C9	120.7°	119.8°
C14	C13	H11	119.6°	119.9°
C13	C14	H12	119.7°	120.1°
C11	C10	C9	120.7°	119.8°
C11	C10	H9	119.7°	120.1°
C10	C11	H10	119.5°	119.9°
C14	C9	C10	118.4°	119.8°
C14	C9	C6	120.7°	120.1°
C9	C14	H12	119.6°	120.1°
C10	C9	C6	120.8°	120.1°
C9	C10	H9	119.6°	120.1°
C9	C6	C7	121.2°	120.3°
C9	C6	N2	116.5°	120.2°
C6	C7	C8	119.4°	119.6°
C7	C6	N2	122.2°	119.5°
C6	C7	H1	120.3°	120.2°
C7	C8	O2	128.2°	120.1°
C7	C8	N1	117.1°	120.0°
C8	C7	H1	120.3°	120.2°
C6	N2	C5	118.4°	120.1°
C6	N2	H2	120.8°	119.9°
N2	C5	N1	122.7°	120.7°
N2	C5	C3	131.1°	132.2°
C5	N2	H2	120.8°	120.0°
O2	C8	N1	114.7°	120.0°
C8	N1	C5	120.2°	120.2°
C8	N1	N	127.7°	131.6°
C	C1	O	107.0°	109.4°
C	C1	H3	110.1°	109.5°
C	C1	H4	110.1°	109.5°
C1	C	H6	109.5°	109.4°
C1	C	H7	109.5°	109.5°
C1	C	H8	109.4°	109.5°
N1	C5	C3	106.2°	107.1°
C5	N1	N	112.1°	108.2°
C5	C3	C2	126.6°	126.5°
C5	C3	C4	104.7°	107.0°
N1	N	C4	104.0°	109.3°
C1	O	C2	116.9°	117.0°
O	C1	H3	110.1°	109.4°
O	C1	H4	110.1°	109.5°
O	C2	C3	111.5°	120.0°
O	C2	O1	123.9°	120.0°
C2	C3	C4	128.6°	126.5°
C3	C2	O1	124.7°	120.0°
C3	C4	N	113.0°	108.4°
C3	C4	H5	123.5°	125.8°
N	C4	H5	123.5°	125.8°
H3	C1	H4	109.5°	109.5°
H6	C	H7	109.5°	109.4°
H6	C	H8	109.5°	109.5°
H7	C	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C15	F2	F	112.3°	120.0°
F1	C15	F2	C12	123.8°	120.0°
F1	C15	F	C12	124.4°	120.1°
F1	C15	C12	C13	51.2°	150.0°
F1	C15	C12	C11	128.3°	30.3°
F2	C15	F	C12	123.7°	120.0°
F2	C15	C12	C13	170.9°	30.0°
F2	C15	C12	C11	8.6°	150.3°
F	C15	C12	C13	69.3°	90.0°
F	C15	C12	C11	111.2°	89.7°
C15	C12	C13	C11	179.5°	179.7°
C15	C12	C13	C14	179.0°	180.0°
C15	C12	C11	C10	179.1°	179.7°
C15	C12	C11	H10	0.9°	0.3°
C15	C12	C13	H11	1.0°	0.3°
C12	C13	C14	H11	180.0°	179.8°
C13	C12	C11	C10	0.4°	0.0°
C12	C13	C14	C9	0.1°	0.5°
C13	C12	C11	H10	179.6°	180.0°
C12	C13	C14	H12	179.9°	179.9°
C11	C12	C13	C14	0.6°	0.3°
C12	C11	C10	H10	180.0°	180.0°
C12	C11	C10	C9	0.4°	0.1°
C12	C11	C10	H9	179.6°	180.0°
C11	C12	C13	H11	179.5°	180.0°
C13	C14	C9	H12	180.0°	179.4°
C13	C14	C9	C10	0.9°	0.5°
C13	C14	C9	C6	176.2°	179.8°
C11	C10	C9	C14	1.0°	0.3°
C11	C10	C9	H9	180.0°	180.0°
C11	C10	C9	C6	176.0°	180.0°
C14	C9	C10	C6	177.1°	179.7°
C14	C9	C6	C7	1.8°	179.7°
C14	C9	C6	N2	179.3°	0.6°
C14	C9	C10	H9	179.0°	179.7°
C9	C14	C13	H11	179.9°	179.7°
C10	C9	C6	C7	175.2°	0.0°
C10	C9	C6	N2	3.7°	179.7°
C9	C10	C11	H10	179.6°	180.0°
C10	C9	C14	H12	179.1°	179.9°
C9	C6	C7	N2	178.8°	179.7°
C9	C6	C7	C8	178.8°	180.0°
C9	C6	N2	C5	178.9°	180.0°
C9	C6	C7	H1	1.2°	0.3°
C6	C9	C10	H9	3.9°	0.0°
C6	C9	C14	H12	3.8°	0.3°
C9	C6	N2	H2	1.1°	0.0°
C6	C7	C8	H1	180.0°	179.8°
C7	C6	N2	C5	0.0°	0.3°
C6	C7	C8	O2	179.3°	180.0°
C6	C7	C8	N1	0.3°	0.1°
C7	C6	N2	H2	180.0°	179.7°
C8	C7	C6	N2	0.1°	0.2°
C7	C8	O2	N1	179.7°	179.9°
C7	C8	N1	C5	0.7°	0.4°
C7	C8	N1	N	177.8°	180.0°
C6	N2	C5	H2	180.0°	180.0°
C6	N2	C5	N1	0.4°	0.0°
C6	N2	C5	C3	178.6°	179.9°
N2	C6	C7	H1	179.9°	180.0°
N2	C5	N1	C8	0.8°	0.3°
N2	C5	N1	C3	178.6°	179.9°
N2	C5	N1	N	178.0°	180.0°
N2	C5	C3	C2	3.9°	0.1°
N2	C5	C3	C4	177.8°	180.0°
O2	C8	N1	C5	179.0°	179.7°
O2	C8	N1	N	2.5°	0.1°
O2	C8	C7	H1	0.7°	0.2°
C8	N1	C5	N	178.8°	179.7°
C8	N1	C5	C3	179.4°	179.7°
C8	N1	N	C4	178.9°	179.7°
N1	C8	C7	H1	179.7°	179.7°
C	C1	O	H3	119.6°	120.0°
C	C1	O	H4	119.6°	120.0°
C	C1	O	C2	179.4°	180.0°
C	C1	H3	H4	121.1°	120.0°
C1	C	H6	H7	120.0°	120.0°
C1	C	H6	H8	120.0°	120.0°
C1	C	H7	H8	120.0°	120.0°
N1	C5	C3	C2	177.7°	180.0°
N1	C5	C3	C4	0.7°	0.0°
C5	N1	N	C4	0.3°	0.0°
N1	C5	N2	H2	179.6°	180.0°
C3	C5	N1	N	0.6°	0.1°
C5	C3	C2	O	7.6°	180.0°
C5	C3	C2	C4	178.0°	179.9°
C5	C3	C4	N	0.5°	0.0°
C5	C3	C2	O1	172.5°	0.0°
C5	C3	C4	H5	179.5°	180.0°
C3	C5	N2	H2	1.4°	0.1°
N1	N	C4	C3	0.1°	0.0°
N1	N	C4	H5	179.9°	180.0°
C1	O	C2	C3	177.0°	180.0°
C1	O	C2	O1	3.1°	0.0°
O	C1	H3	H4	121.1°	120.1°
O	C1	C	H6	180.0°	180.0°
O	C1	C	H7	60.0°	60.0°
O	C1	C	H8	60.0°	60.0°
O	C2	C3	O1	179.9°	180.0°
O	C2	C3	C4	170.4°	0.1°
C2	O	C1	H3	59.8°	60.1°
C2	O	C1	H4	61.0°	60.0°
C2	C3	C4	N	177.8°	180.0°
C2	C3	C4	H5	2.2°	0.0°
C3	C4	N	H5	180.0°	180.0°
C4	C3	C2	O1	9.5°	180.0°
H3	C1	C	H6	60.4°	60.0°
H3	C1	C	H7	59.6°	59.9°
H3	C1	C	H8	179.6°	180.0°
H4	C1	C	H6	60.4°	60.0°
H4	C1	C	H7	179.6°	180.0°
H4	C1	C	H8	59.6°	60.0°
H6	C	H7	H8	120.0°	120.0°
H9	C10	C11	H10	0.4°	0.0°
H11	C13	C14	H12	0.1°	0.3°

Release date:	2023-05-03
Definition date:	2022-02-15
Last modified:	2023-04-28
Release status:	REL
Processing site:	RCSB
Derived from:	7TYQ