LE8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.39Å	1.38Å	Aromatic
N1	C6	doub	1.31Å	1.34Å	Aromatic
N1	C5	sing	1.35Å	1.34Å	Aromatic
N2	C6	sing	1.38Å	1.39Å
N2	C7	sing	1.39Å	1.39Å
C9	C10	sing	1.40Å	1.39Å	Aromatic
C6	O1	sing	1.34Å	1.35Å	Aromatic
C7	C13	doub	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.34Å	1.39Å	Aromatic
C10	C11	sing	1.43Å	1.46Å
C10	C12	doub	1.40Å	1.39Å	Aromatic
O1	C4	sing	1.35Å	1.36Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C11	N3	trip	1.14Å	1.15Å
C4	C3	sing	1.51Å	1.49Å
C12	CL1	sing	1.74Å	1.72Å
F2	C14	sing	1.35Å	1.35Å
C3	C2	sing	1.51Å	1.52Å
C14	C2	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C1	F1	sing	1.35Å	1.35Å
C1	C17	doub	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
N2	H4	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	120.3°	120.1°
C8	C9	C10	120.5°	119.9°
C9	C8	H5	119.8°	120.0°
C8	C9	H6	119.7°	120.0°
C8	C7	N2	116.4°	119.9°
C8	C7	C13	119.4°	120.2°
C7	C8	H5	119.9°	120.0°
C6	N1	C5	105.2°	108.6°
N1	C6	N2	128.7°	125.7°
N1	C6	O1	114.2°	108.6°
N1	C5	C4	108.3°	107.8°
N1	C5	H3	125.8°	126.1°
C6	N2	C7	130.4°	120.0°
N2	C6	O1	117.1°	125.7°
C6	N2	H4	114.8°	120.0°
N2	C7	C13	124.2°	119.9°
C7	N2	H4	114.8°	120.0°
C9	C10	C11	116.8°	120.1°
C9	C10	C12	119.3°	119.9°
C10	C9	H6	119.7°	120.1°
C6	O1	C4	103.2°	107.7°
C7	C13	C12	120.8°	120.0°
C7	C13	H7	119.6°	120.0°
C5	C4	O1	109.1°	107.3°
C5	C4	C3	134.5°	126.4°
C4	C5	H3	125.9°	126.1°
C11	C10	C12	123.8°	120.1°
C10	C11	N3	179.2°	180.0°
C10	C12	C13	119.6°	119.9°
C10	C12	CL1	122.8°	120.1°
O1	C4	C3	116.4°	126.3°
C13	C12	CL1	117.5°	120.0°
C12	C13	H7	119.6°	120.0°
C4	C3	C2	111.6°	109.5°
C4	C3	H1	108.9°	109.5°
C4	C3	H2	108.9°	109.5°
F2	C14	C2	120.8°	120.0°
F2	C14	C15	119.2°	120.0°
C3	C2	C14	121.2°	120.0°
C3	C2	C1	119.2°	120.0°
C2	C3	H1	108.9°	109.5°
C2	C3	H2	109.0°	109.5°
C2	C14	C15	120.0°	120.0°
C14	C2	C1	119.6°	120.0°
C14	C15	C16	120.2°	120.0°
C14	C15	H8	119.9°	120.0°
C2	C1	F1	118.8°	120.0°
C2	C1	C17	121.1°	120.0°
C15	C16	C17	120.0°	120.0°
C16	C15	H8	119.9°	120.0°
C15	C16	H9	120.0°	119.9°
F1	C1	C17	120.2°	120.0°
C1	C17	C16	119.2°	120.0°
C1	C17	H10	120.4°	120.0°
C17	C16	H9	120.0°	120.0°
C16	C17	H10	120.4°	120.0°
H1	C3	H2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H5	180.0°	180.0°
C9	C8	C7	N2	179.9°	179.7°
C8	C9	C10	H6	180.0°	180.0°
C9	C8	C7	C13	0.2°	0.0°
C8	C9	C10	C11	180.0°	179.9°
C8	C9	C10	C12	0.3°	0.0°
C8	C7	N2	C6	174.1°	150.2°
C8	C7	N2	C13	179.7°	179.8°
C7	C8	C9	C10	0.4°	0.0°
C8	C7	C13	C12	0.2°	0.1°
C7	C8	C9	H6	179.6°	180.0°
C8	C7	C13	H7	179.8°	180.0°
C8	C7	N2	H4	5.9°	29.8°
N1	C6	N2	O1	179.4°	179.5°
N1	C6	N2	C7	171.2°	5.9°
C6	N1	C5	C4	0.3°	0.0°
N1	C6	O1	C4	0.6°	0.4°
C6	N1	C5	H3	179.8°	180.0°
N1	C6	N2	H4	8.8°	174.0°
C5	N1	C6	N2	179.9°	179.8°
C5	N1	C6	O1	0.5°	0.3°
N1	C5	C4	H3	180.0°	180.0°
N1	C5	C4	O1	0.1°	0.2°
N1	C5	C4	C3	179.8°	179.9°
C6	N2	C7	H4	180.0°	179.9°
C6	N2	C7	C13	5.6°	30.1°
N2	C6	O1	C4	180.0°	179.9°
C7	N2	C6	O1	8.2°	174.6°
N2	C7	C13	C12	179.5°	179.7°
N2	C7	C8	H5	0.1°	0.3°
N2	C7	C13	H7	0.5°	0.2°
C9	C10	C11	C12	179.7°	180.0°
C9	C10	C12	C13	0.1°	0.0°
C9	C10	C11	N3	9.8°	41.0°
C9	C10	C12	CL1	179.6°	180.0°
C10	C9	C8	H5	179.6°	180.0°
C6	O1	C4	C5	0.4°	0.4°
C6	O1	C4	C3	179.5°	179.9°
O1	C6	N2	H4	171.8°	5.4°
C7	C13	C12	C10	0.3°	0.1°
C7	C13	C12	H7	180.0°	179.9°
C7	C13	C12	CL1	179.4°	179.9°
C13	C7	C8	H5	179.8°	179.9°
C13	C7	N2	H4	174.4°	150.0°
C5	C4	O1	C3	179.9°	179.7°
C5	C4	C3	C2	127.2°	90.0°
C5	C4	C3	H1	112.5°	30.0°
C5	C4	C3	H2	6.8°	150.0°
C11	C10	C12	C13	179.6°	180.0°
C11	C10	C12	CL1	0.6°	0.0°
C11	C10	C9	H6	0.0°	0.0°
C10	C12	C13	CL1	179.7°	180.0°
C12	C10	C11	N3	170.5°	139.1°
C12	C10	C9	H6	179.7°	180.0°
C10	C12	C13	H7	179.6°	180.0°
O1	C4	C3	C2	52.9°	90.3°
O1	C4	C3	H1	67.4°	149.7°
O1	C4	C3	H2	173.3°	29.7°
O1	C4	C5	H3	179.9°	179.8°
C4	C3	C2	H1	120.3°	120.0°
C4	C3	C2	H2	120.3°	120.0°
C4	C3	C2	C14	96.7°	90.0°
C4	C3	C2	C1	84.4°	90.0°
C4	C3	H1	H2	119.0°	120.0°
C3	C4	C5	H3	0.2°	0.1°
CL1	C12	C13	H7	0.6°	0.0°
F2	C14	C2	C3	0.3°	0.0°
F2	C14	C2	C15	179.3°	180.0°
F2	C14	C2	C1	179.1°	180.0°
F2	C14	C15	C16	179.7°	180.0°
F2	C14	C15	H8	0.3°	0.0°
C3	C2	C14	C1	178.9°	180.0°
C3	C2	C14	C15	179.1°	180.0°
C3	C2	C1	F1	0.7°	0.0°
C3	C2	C1	C17	179.2°	179.7°
C2	C3	H1	H2	119.0°	120.0°
C2	C14	C15	C16	0.3°	0.0°
C14	C2	C1	F1	179.6°	180.0°
C14	C2	C1	C17	0.3°	0.2°
C14	C2	C3	H1	143.0°	30.0°
C14	C2	C3	H2	23.6°	150.0°
C2	C14	C15	H8	179.6°	180.0°
C15	C14	C2	C1	0.2°	0.0°
C14	C15	C16	H8	180.0°	180.0°
C14	C15	C16	C17	0.7°	0.3°
C14	C15	C16	H9	179.3°	180.0°
C2	C1	F1	C17	179.9°	179.8°
C2	C1	C17	C16	0.1°	0.5°
C1	C2	C3	H1	35.9°	150.0°
C1	C2	C3	H2	155.3°	30.0°
C2	C1	C17	H10	180.0°	179.7°
C15	C16	C17	C1	0.6°	0.5°
C15	C16	C17	H9	180.0°	179.7°
C15	C16	C17	H10	179.4°	179.7°
F1	C1	C17	C16	180.0°	179.8°
F1	C1	C17	H10	0.0°	0.0°
C1	C17	C16	H10	180.0°	179.8°
C1	C17	C16	H9	179.4°	179.8°
C17	C16	C15	H8	179.3°	179.7°
H5	C8	C9	H6	0.4°	0.0°
H8	C15	C16	H9	0.7°	0.0°
H9	C16	C17	H10	0.5°	0.0°

Release date:	2023-03-15
Definition date:	2022-03-04
Last modified:	2023-03-10
Release status:	REL
Processing site:	RCSB
Derived from:	7U5Z