KYY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C14	sing	1.35Å	1.35Å
N4	N3	sing	1.41Å	1.35Å	Aromatic
N4	C13	sing	1.36Å	1.34Å	Aromatic
N3	N2	doub	1.29Å	1.29Å	Aromatic
C14	C15	doub	1.38Å	1.37Å	Aromatic
C14	C12	sing	1.40Å	1.39Å	Aromatic
C15	C9	sing	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.48Å	1.47Å
C13	N1	doub	1.32Å	1.33Å	Aromatic
N2	N1	sing	1.28Å	1.36Å	Aromatic
C12	C11	doub	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.51Å	1.45Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
O1	C6	sing	1.36Å	1.26Å
C8	C7	sing	1.51Å	1.33Å
C11	C10	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.34Å	1.46Å	Aromatic
C6	C5	sing	1.47Å	1.47Å	Aromatic
C7	O2	sing	1.35Å	1.38Å	Aromatic
O2	C16	sing	1.35Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C16	sing	1.40Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C16	C1	doub	1.40Å	1.40Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.40Å	Aromatic
C1	C	sing	1.47Å	1.50Å
N	C	sing	1.35Å	1.34Å
C	O	doub	1.22Å	1.24Å
C10	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
N4	H9	sing	0.97Å	1.00Å
C15	H10	sing	1.08Å	1.08Å
N	H11	sing	0.97Å	1.00Å
N	H12	sing	0.97Å	1.00Å
O1	H3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C14	C15	117.4°	120.1°
F	C14	C12	119.2°	120.1°
N3	N4	C13	108.9°	105.2°
N4	N3	N2	106.2°	106.9°
N3	N4	H9	125.5°	127.4°
N4	C13	C12	125.3°	126.5°
N4	C13	N1	108.0°	107.0°
C13	N4	H9	125.5°	127.4°
N3	N2	N1	110.8°	110.4°
C15	C14	C12	123.4°	119.8°
C14	C15	C9	119.2°	120.2°
C14	C15	H10	120.4°	119.9°
C14	C12	C13	124.7°	120.1°
C14	C12	C11	116.8°	119.7°
C15	C9	C8	114.7°	119.9°
C15	C9	C10	118.8°	120.2°
C9	C15	H10	120.4°	119.9°
C12	C13	N1	126.7°	126.5°
C13	C12	C11	118.4°	120.2°
C13	N1	N2	106.0°	110.5°
C12	C11	C10	121.0°	119.9°
C12	C11	H2	119.5°	120.1°
C8	C9	C10	126.5°	119.8°
C9	C8	C7	131.1°	109.5°
C9	C8	H4	103.8°	109.5°
C9	C8	H5	103.8°	109.5°
C9	C10	C11	120.9°	120.2°
C9	C10	H1	119.6°	119.9°
O1	C6	C7	126.6°	127.0°
O1	C6	C5	129.4°	126.9°
C6	O1	H3	109.5°	114.0°
C8	C7	C6	126.3°	125.0°
C8	C7	O2	124.1°	125.0°
C7	C8	H4	103.8°	109.5°
C7	C8	H5	103.8°	109.5°
C11	C10	H1	119.6°	119.9°
C10	C11	H2	119.5°	120.1°
C7	C6	C5	104.0°	106.1°
C6	C7	O2	109.5°	110.1°
C6	C5	C4	132.6°	134.2°
C6	C5	C16	107.2°	105.5°
C7	O2	C16	108.4°	110.9°
O2	C16	C5	110.9°	107.4°
O2	C16	C1	127.9°	133.4°
C4	C5	C16	119.9°	120.2°
C5	C4	C3	119.5°	119.9°
C5	C4	H8	120.2°	120.0°
C5	C16	C1	121.2°	119.2°
C4	C3	C2	120.5°	120.5°
C4	C3	H7	119.7°	119.8°
C3	C4	H8	120.2°	120.0°
C16	C1	C2	118.1°	119.6°
C16	C1	C	124.2°	120.2°
C3	C2	C1	120.7°	120.5°
C3	C2	H6	119.6°	119.8°
C2	C3	H7	119.8°	119.7°
C2	C1	C	117.6°	120.2°
C1	C2	H6	119.7°	119.7°
C1	C	N	118.3°	120.1°
C1	C	O	119.5°	120.0°
N	C	O	122.2°	119.9°
C	N	H11	120.0°	120.0°
C	N	H12	120.0°	120.0°
H4	C8	H5	109.5°	109.4°
H11	N	H12	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C14	C15	C12	179.5°	179.7°
F	C14	C15	C9	179.5°	179.9°
F	C14	C12	C13	0.8°	0.3°
F	C14	C12	C11	180.0°	179.7°
F	C14	C15	H10	0.5°	0.3°
N3	N4	C13	H9	180.0°	179.9°
N3	N4	C13	C12	178.1°	180.0°
N3	N4	C13	N1	0.2°	0.3°
N4	N3	N2	N1	0.1°	0.3°
C13	N4	N3	N2	0.1°	0.0°
N4	C13	C12	C14	0.3°	0.3°
N4	C13	C12	N1	178.0°	179.7°
N4	C13	N1	N2	0.3°	0.5°
N4	C13	C12	C11	178.9°	179.7°
N3	N2	N1	C13	0.2°	0.5°
N2	N3	N4	H9	179.9°	179.9°
C14	C15	C9	H10	180.0°	179.8°
C15	C14	C12	C13	178.7°	179.9°
C15	C14	C12	C11	0.4°	0.0°
C14	C15	C9	C8	179.9°	180.0°
C14	C15	C9	C10	0.6°	0.5°
C12	C14	C15	C9	0.1°	0.3°
C14	C12	C13	C11	179.1°	179.9°
C14	C12	C13	N1	178.3°	180.0°
C14	C12	C11	C10	0.4°	0.0°
C14	C12	C11	H2	179.5°	180.0°
C12	C14	C15	H10	179.9°	180.0°
C15	C9	C8	C10	179.3°	179.5°
C15	C9	C8	C7	175.8°	90.0°
C15	C9	C10	C11	0.6°	0.5°
C15	C9	C10	H1	179.4°	179.7°
C15	C9	C8	H4	61.5°	30.0°
C15	C9	C8	H5	53.0°	150.0°
C12	C13	N1	N2	178.0°	179.8°
C13	C12	C11	C10	178.8°	180.0°
C13	C12	C11	H2	1.3°	0.0°
C12	C13	N4	H9	1.9°	0.1°
N1	C13	C12	C11	0.9°	0.0°
N1	C13	N4	H9	179.8°	179.8°
C12	C11	C10	C9	0.1°	0.2°
C12	C11	C10	H2	180.0°	180.0°
C12	C11	C10	H1	179.9°	180.0°
C9	C8	C7	H4	122.7°	120.0°
C9	C8	C7	H5	122.8°	120.0°
C8	C9	C10	C11	179.8°	180.0°
C9	C8	C7	C6	164.6°	89.8°
C9	C8	C7	O2	19.6°	90.0°
C8	C9	C10	H1	0.2°	0.2°
C9	C8	H4	H5	110.4°	120.0°
C8	C9	C15	H10	0.1°	0.2°
C10	C9	C8	C7	3.5°	90.5°
C9	C10	C11	H1	180.0°	179.8°
C9	C10	C11	H2	180.0°	179.8°
C10	C9	C8	H4	119.3°	149.5°
C10	C9	C8	H5	126.2°	29.5°
C10	C9	C15	H10	179.4°	179.7°
O1	C6	C7	C8	5.2°	0.2°
O1	C6	C7	C5	179.4°	179.9°
O1	C6	C7	O2	178.5°	180.0°
O1	C6	C5	C4	7.2°	1.0°
O1	C6	C5	C16	178.6°	179.8°
C8	C7	C6	O2	176.3°	179.8°
C8	C7	C6	C5	175.5°	179.7°
C8	C7	O2	C16	175.8°	180.0°
C7	C8	H4	H5	110.4°	120.0°
C6	C7	O2	C16	0.6°	0.3°
C7	C6	C5	C4	173.4°	179.1°
C7	C6	C5	C16	0.8°	0.3°
C6	C7	C8	H4	72.7°	150.2°
C6	C7	C8	H5	41.8°	30.2°
C7	C6	O1	H3	180.0°	90.0°
C5	C6	C7	O2	0.8°	0.0°
C6	C5	C16	O2	0.4°	0.4°
C6	C5	C4	C16	173.6°	178.7°
C6	C5	C4	C3	173.7°	179.6°
C6	C5	C16	C1	177.7°	180.0°
C6	C5	C4	H8	6.2°	0.9°
C5	C6	O1	H3	0.8°	90.1°
C7	O2	C16	C5	0.1°	0.4°
C7	O2	C16	C1	176.9°	179.9°
O2	C7	C8	H4	103.2°	30.0°
O2	C7	C8	H5	142.4°	150.0°
O2	C16	C5	C4	174.6°	179.4°
O2	C16	C5	C1	177.3°	179.6°
O2	C16	C1	C2	173.3°	180.0°
O2	C16	C1	C	9.0°	0.1°
C5	C4	C3	H8	180.0°	179.5°
C4	C5	C16	C1	2.6°	1.0°
C5	C4	C3	C2	1.4°	0.5°
C5	C4	C3	H7	178.6°	179.6°
C16	C5	C4	C3	0.1°	1.0°
C5	C16	C1	C2	3.4°	0.5°
C5	C16	C1	C	174.2°	179.5°
C16	C5	C4	H8	179.8°	179.5°
C4	C3	C2	H7	180.0°	179.9°
C4	C3	C2	C1	0.5°	0.1°
C4	C3	C2	H6	179.5°	180.0°
C16	C1	C2	C3	1.9°	0.1°
C16	C1	C2	C	177.8°	179.9°
C16	C1	C	N	14.3°	180.0°
C16	C1	C	O	165.8°	0.1°
C16	C1	C2	H6	178.1°	180.0°
C3	C2	C1	H6	180.0°	179.9°
C3	C2	C1	C	176.0°	180.0°
C2	C3	C4	H8	178.6°	180.0°
C2	C1	C	N	168.0°	0.1°
C2	C1	C	O	11.9°	180.0°
C1	C2	C3	H7	179.5°	180.0°
C1	C	N	O	179.9°	180.0°
C	C1	C2	H6	4.0°	0.0°
C1	C	N	H11	179.9°	0.1°
C1	C	N	H12	0.1°	180.0°
C	N	H11	H12	180.0°	179.9°
O	C	N	H11	0.0°	180.0°
O	C	N	H12	180.0°	0.0°
H1	C10	C11	H2	0.0°	0.0°
H6	C2	C3	H7	0.5°	0.1°
H7	C3	C4	H8	1.4°	0.1°

Release date:	2019-08-14
Definition date:	2019-01-24
Last modified:	2019-08-09
Release status:	REL
Processing site:	RCSB
Derived from:	6NRG