U8R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.35Å	1.34Å
C7	C6	sing	1.41Å	1.45Å
C8	C9	sing	1.46Å	1.42Å
O	C6	doub	1.22Å	1.23Å
C6	N	sing	1.35Å	1.41Å
C9	N2	doub	1.32Å	1.35Å	Aromatic
C9	C10	sing	1.42Å	1.40Å	Aromatic
N2	N1	sing	1.29Å	1.36Å	Aromatic
N	C10	sing	1.39Å	1.39Å
N	C5	sing	1.40Å	1.44Å
C10	C11	doub	1.36Å	1.42Å	Aromatic
N1	C11	sing	1.35Å	1.33Å	Aromatic
C5	C	doub	1.39Å	1.38Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.51Å	1.51Å
C	C1	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C1	C2	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.53Å	1.51Å
C12	C14	sing	1.53Å	1.51Å
C3	C2	sing	1.39Å	1.38Å	Aromatic
C2	O1	sing	1.36Å	1.39Å
C13	C14	sing	1.53Å	1.48Å
O1	C15	sing	1.43Å	1.37Å
F	C15	sing	1.40Å	1.36Å
C15	F1	sing	1.40Å	1.34Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.08Å	1.08Å
C	H12	sing	1.08Å	1.08Å
N1	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	122.2°	120.7°
C7	C8	C9	121.4°	118.7°
C8	C7	H3	118.9°	119.6°
C7	C8	H4	119.3°	120.7°
C7	C6	O	124.9°	119.2°
C7	C6	N	115.4°	121.8°
C6	C7	H3	118.9°	119.7°
C8	C9	N2	135.4°	134.5°
C8	C9	C10	118.4°	118.6°
C9	C8	H4	119.3°	120.6°
O	C6	N	119.7°	119.1°
C6	N	C10	122.4°	120.7°
C6	N	C5	117.3°	119.7°
N2	C9	C10	106.2°	106.9°
C9	N2	N1	112.2°	110.1°
C9	C10	N	120.1°	119.6°
C9	C10	C11	105.2°	105.5°
N2	N1	C11	105.9°	110.5°
N2	N1	H13	127.0°	124.7°
C10	N	C5	120.3°	119.6°
N	C10	C11	134.6°	134.9°
N	C5	C	120.5°	120.0°
N	C5	C4	120.0°	120.0°
C10	C11	N1	110.3°	107.1°
C10	C11	C12	129.9°	126.5°
N1	C11	C12	119.7°	126.5°
C11	N1	H13	127.1°	124.8°
C	C5	C4	119.6°	120.0°
C5	C	C1	120.2°	119.9°
C5	C	H12	119.9°	120.0°
C5	C4	C3	120.4°	120.0°
C5	C4	H11	119.8°	120.1°
C11	C12	C13	117.9°	117.5°
C11	C12	C14	119.9°	117.5°
C11	C12	H5	116.0°	115.6°
C	C1	C2	120.1°	120.0°
C	C1	H1	119.9°	120.0°
C1	C	H12	119.9°	120.0°
C4	C3	C2	119.8°	120.0°
C4	C3	H2	120.1°	120.0°
C3	C4	H11	119.8°	120.0°
C1	C2	C3	120.0°	120.0°
C1	C2	O1	126.3°	120.0°
C2	C1	H1	120.0°	120.0°
C13	C12	C14	58.9°	60.0°
C12	C13	C14	60.5°	60.0°
C13	C12	H5	116.0°	117.5°
C12	C13	H6	119.9°	117.5°
C12	C13	H7	119.9°	117.5°
C12	C14	C13	60.6°	60.0°
C14	C12	H5	116.0°	117.5°
C12	C14	H8	119.9°	117.5°
C12	C14	H9	119.9°	117.5°
C3	C2	O1	113.8°	120.0°
C2	C3	H2	120.1°	119.9°
C2	O1	C15	120.2°	117.0°
C14	C13	H6	119.9°	117.5°
C14	C13	H7	119.9°	117.5°
C13	C14	H8	119.9°	117.4°
C13	C14	H9	119.9°	117.5°
O1	C15	F	110.1°	109.5°
O1	C15	F1	109.0°	109.4°
O1	C15	H10	110.4°	109.4°
F	C15	F1	105.9°	109.5°
F	C15	H10	110.5°	109.5°
F1	C15	H10	110.8°	109.5°
H6	C13	H7	109.5°	115.5°
H8	C14	H9	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H3	180.0°	179.7°
C7	C8	C9	H4	180.0°	180.0°
C8	C7	C6	O	179.8°	180.0°
C8	C7	C6	N	0.1°	0.1°
C7	C8	C9	N2	179.7°	179.9°
C7	C8	C9	C10	0.0°	0.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	O	N	179.6°	179.9°
C7	C6	N	C10	0.6°	0.1°
C7	C6	N	C5	179.4°	180.0°
C6	C7	C8	H4	179.9°	180.0°
C8	C9	N2	C10	179.7°	179.9°
C8	C9	N2	N1	180.0°	180.0°
C8	C9	C10	N	0.4°	0.0°
C8	C9	C10	C11	180.0°	180.0°
C9	C8	C7	H3	179.9°	179.7°
O	C6	N	C10	179.8°	180.0°
O	C6	N	C5	0.9°	0.0°
O	C6	C7	H3	0.2°	0.3°
C6	N	C10	C9	0.7°	0.1°
C6	N	C10	C5	178.8°	179.9°
C6	N	C10	C11	179.9°	179.9°
C6	N	C5	C	91.5°	92.8°
C6	N	C5	C4	88.7°	86.6°
N	C6	C7	H3	179.9°	179.7°
N2	C9	C10	N	179.8°	180.0°
N2	C9	C10	C11	0.3°	0.0°
C9	N2	N1	C11	0.3°	0.0°
N2	C9	C8	H4	0.3°	0.1°
C9	N2	N1	H13	179.7°	179.9°
C10	C9	N2	N1	0.4°	0.0°
C9	C10	N	C11	179.4°	180.0°
C9	C10	N	C5	179.6°	180.0°
C9	C10	C11	N1	0.1°	0.0°
C9	C10	C11	C12	179.7°	180.0°
C10	C9	C8	H4	180.0°	180.0°
N2	N1	C11	C10	0.1°	0.0°
N2	N1	C11	H13	180.0°	180.0°
N2	N1	C11	C12	180.0°	180.0°
N	C10	C11	N1	179.6°	180.0°
C10	N	C5	C	89.7°	87.2°
C10	N	C5	C4	90.2°	93.4°
N	C10	C11	C12	0.3°	0.0°
C5	N	C10	C11	1.1°	0.0°
N	C5	C	C4	179.8°	179.4°
N	C5	C	C1	179.9°	180.0°
N	C5	C4	C3	180.0°	179.7°
N	C5	C4	H11	0.0°	0.3°
N	C5	C	H12	0.1°	0.6°
C10	C11	N1	C12	179.9°	180.0°
C10	C11	C12	C13	158.9°	114.6°
C10	C11	C12	C14	132.9°	176.8°
C10	C11	C12	H5	14.8°	31.1°
C10	C11	N1	H13	179.9°	180.0°
N1	C11	C12	C13	21.0°	65.4°
N1	C11	C12	C14	47.3°	3.2°
N1	C11	C12	H5	165.0°	148.9°
C5	C	C1	H12	180.0°	179.4°
C	C5	C4	C3	0.2°	0.3°
C5	C	C1	C2	0.1°	0.6°
C5	C	C1	H1	179.9°	179.8°
C	C5	C4	H11	179.8°	179.7°
C4	C5	C	C1	0.1°	0.6°
C5	C4	C3	H11	180.0°	180.0°
C5	C4	C3	C2	0.3°	0.0°
C5	C4	C3	H2	179.7°	179.9°
C4	C5	C	H12	179.9°	180.0°
C11	C12	C13	C14	109.9°	107.5°
C11	C12	C13	H5	144.1°	145.1°
C11	C12	C14	H5	147.7°	145.0°
C11	C12	C13	H6	0.2°	0.0°
C11	C12	C13	H7	140.5°	145.0°
C11	C12	C14	H8	144.0°	145.0°
C11	C12	C14	H9	3.2°	0.1°
C12	C11	N1	H13	0.0°	0.0°
C	C1	C2	H1	180.0°	179.7°
C	C1	C2	C3	0.2°	0.3°
C	C1	C2	O1	179.7°	179.7°
C4	C3	C2	C1	0.3°	0.0°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	O1	179.8°	180.0°
C1	C2	C3	O1	179.5°	180.0°
C1	C2	O1	C15	60.5°	180.0°
C1	C2	C3	H2	179.7°	179.9°
C2	C1	C	H12	179.9°	180.0°
C13	C12	C14	H5	105.9°	107.5°
C12	C13	C14	H6	109.6°	107.5°
C12	C13	C14	H7	109.6°	107.5°
C12	C13	H6	H7	144.5°	145.7°
C13	C12	C14	H8	109.6°	107.4°
C13	C12	C14	H9	109.6°	107.5°
C12	C14	H8	H9	144.4°	145.8°
C3	C2	O1	C15	120.0°	0.0°
C3	C2	C1	H1	179.8°	179.9°
C2	C3	C4	H11	179.7°	180.0°
C2	O1	C15	F	69.7°	60.0°
C2	O1	C15	F1	46.0°	60.0°
O1	C2	C1	H1	0.3°	0.0°
O1	C2	C3	H2	0.1°	0.1°
C2	O1	C15	H10	168.0°	180.0°
C14	C13	H6	H7	144.5°	145.7°
C13	C14	H8	H9	144.4°	145.6°
O1	C15	F	F1	117.7°	120.0°
O1	C15	F	H10	122.2°	120.0°
O1	C15	F1	H10	121.7°	120.0°
F	C15	F1	H10	119.8°	120.0°
H1	C1	C	H12	0.1°	0.3°
H2	C3	C4	H11	0.3°	0.0°
H3	C7	C8	H4	0.1°	0.3°
H5	C12	C13	H6	144.3°	145.0°
H5	C12	C13	H7	3.6°	0.1°
H5	C12	C14	H8	3.7°	0.1°
H5	C12	C14	H9	144.4°	145.0°
H6	C13	C14	H8	140.8°	145.0°
H6	C13	C14	H9	0.1°	0.0°
H7	C13	C14	H8	0.0°	0.0°
H7	C13	C14	H9	140.7°	145.0°

Release date:	2024-03-20
Definition date:	2023-08-30
Last modified:	2024-03-15
Release status:	REL
Processing site:	PDBE
Derived from:	8QE0