86E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C13	sing	1.74Å	1.72Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.38Å	1.37Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C14	F1	sing	1.35Å	1.34Å
C14	C9	doub	1.40Å	1.38Å	Aromatic
C10	C9	sing	1.40Å	1.38Å	Aromatic
C10	CL1	sing	1.74Å	1.73Å
C1	N1	sing	1.47Å	1.45Å
C9	C8	sing	1.48Å	1.48Å
N1	C2	sing	1.36Å	1.35Å	Aromatic
N1	N4	sing	1.40Å	1.35Å	Aromatic
C2	C3	doub	1.36Å	1.38Å	Aromatic
C8	O2	doub	1.22Å	1.23Å
C8	C7	sing	1.47Å	1.49Å
N4	C16	doub	1.31Å	1.33Å	Aromatic
C6	C7	sing	1.41Å	1.40Å	Aromatic
C6	C5	doub	1.36Å	1.37Å	Aromatic
C3	N2	sing	1.41Å	1.40Å
C3	C16	sing	1.40Å	1.40Å	Aromatic
C7	C15	doub	1.38Å	1.38Å	Aromatic
N2	C4	sing	1.35Å	1.36Å
C5	C4	sing	1.47Å	1.47Å
C5	N3	sing	1.38Å	1.37Å	Aromatic
C4	O1	doub	1.22Å	1.23Å
C15	N3	sing	1.34Å	1.33Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
N2	H4	sing	0.97Å	1.00Å
N3	H5	sing	0.97Å	1.00Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C13	C12	120.5°	119.9°
CL2	C13	C14	119.1°	119.9°
C13	C12	C11	120.0°	120.4°
C12	C13	C14	120.4°	120.2°
C13	C12	H3	120.0°	119.8°
C12	C11	C10	119.4°	120.2°
C12	C11	H2	120.3°	119.9°
C11	C12	H3	120.0°	119.8°
C13	C14	F1	118.9°	120.2°
C13	C14	C9	119.9°	119.8°
C11	C10	C9	120.9°	119.8°
C11	C10	CL1	119.0°	120.1°
C10	C11	H2	120.3°	119.8°
F1	C14	C9	121.2°	120.1°
C14	C9	C10	119.4°	119.7°
C14	C9	C8	122.9°	120.2°
C9	C10	CL1	120.1°	120.1°
C10	C9	C8	117.6°	120.2°
C1	N1	C2	128.5°	126.1°
C1	N1	N4	120.1°	126.0°
N1	C1	H6	109.5°	109.5°
N1	C1	H7	109.5°	109.5°
N1	C1	H8	109.4°	109.5°
C9	C8	O2	119.1°	120.0°
C9	C8	C7	118.3°	120.0°
C2	N1	N4	111.4°	107.9°
N1	C2	C3	106.3°	107.5°
N1	C2	H9	126.8°	126.2°
N1	N4	C16	106.4°	108.3°
C2	C3	N2	126.0°	126.1°
C2	C3	C16	106.0°	107.9°
C3	C2	H9	126.8°	126.3°
O2	C8	C7	122.5°	120.0°
C8	C7	C6	125.8°	126.4°
C8	C7	C15	128.5°	126.4°
N4	C16	C3	110.0°	108.4°
N4	C16	H11	125.0°	125.8°
C7	C6	C5	108.2°	107.0°
C6	C7	C15	105.7°	107.1°
C7	C6	H1	125.9°	126.5°
C6	C5	C4	133.9°	125.8°
C6	C5	N3	107.1°	108.3°
C5	C6	H1	125.9°	126.5°
N2	C3	C16	128.0°	126.1°
C3	N2	C4	126.5°	120.0°
C3	N2	H4	116.8°	120.0°
C3	C16	H11	125.0°	125.8°
C7	C15	N3	109.5°	108.4°
C7	C15	H10	125.2°	125.9°
N2	C4	C5	115.2°	120.0°
N2	C4	O1	123.2°	120.0°
C4	N2	H4	116.7°	120.0°
C4	C5	N3	118.9°	125.9°
C5	C4	O1	121.6°	120.0°
C5	N3	C15	109.5°	109.2°
C5	N3	H5	125.3°	125.3°
C15	N3	H5	125.3°	125.4°
N3	C15	H10	125.3°	125.8°
H6	C1	H7	109.5°	109.4°
H6	C1	H8	109.4°	109.4°
H7	C1	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C13	C12	C14	179.8°	180.0°
CL2	C13	C12	C11	179.9°	180.0°
CL2	C13	C14	F1	0.3°	0.1°
CL2	C13	C14	C9	179.8°	179.8°
CL2	C13	C12	H3	0.2°	0.1°
C13	C12	C11	H3	180.0°	180.0°
C13	C12	C11	C10	0.3°	0.3°
C12	C13	C14	F1	179.9°	180.0°
C12	C13	C14	C9	0.0°	0.3°
C13	C12	C11	H2	179.7°	180.0°
C11	C12	C13	C14	0.4°	0.0°
C12	C11	C10	H2	180.0°	179.7°
C12	C11	C10	C9	0.2°	0.3°
C12	C11	C10	CL1	179.2°	179.7°
C13	C14	F1	C9	180.0°	179.7°
C13	C14	C9	C10	0.5°	0.2°
C13	C14	C9	C8	177.6°	179.7°
C14	C13	C12	H3	179.6°	180.0°
C11	C10	C9	C14	0.6°	0.1°
C11	C10	C9	CL1	179.4°	180.0°
C11	C10	C9	C8	177.8°	180.0°
C10	C11	C12	H3	179.7°	179.7°
F1	C14	C9	C10	179.5°	180.0°
F1	C14	C9	C8	2.4°	0.1°
C14	C9	C10	C8	177.2°	179.9°
C14	C9	C10	CL1	178.8°	180.0°
C14	C9	C8	O2	73.4°	94.4°
C14	C9	C8	C7	106.1°	85.6°
C10	C9	C8	O2	109.4°	85.5°
C10	C9	C8	C7	71.0°	94.5°
C9	C10	C11	H2	179.8°	180.0°
CL1	C10	C9	C8	1.5°	0.1°
CL1	C10	C11	H2	0.8°	0.0°
C1	N1	C2	N4	177.9°	179.8°
C1	N1	C2	C3	178.7°	179.8°
C1	N1	N4	C16	179.1°	179.7°
N1	C1	H6	H7	120.0°	120.0°
N1	C1	H6	H8	120.0°	120.0°
N1	C1	H7	H8	120.0°	120.0°
C1	N1	C2	H9	1.3°	0.3°
C9	C8	O2	C7	179.5°	180.0°
C9	C8	C7	C6	6.0°	174.7°
C9	C8	C7	C15	174.1°	5.3°
N1	C2	C3	H9	180.0°	179.9°
C2	N1	N4	C16	1.0°	0.0°
N1	C2	C3	N2	178.0°	180.0°
N1	C2	C3	C16	0.3°	0.0°
C2	N1	C1	H6	177.7°	90.0°
C2	N1	C1	H7	62.2°	150.0°
C2	N1	C1	H8	57.8°	30.0°
N4	N1	C2	C3	0.8°	0.0°
N1	N4	C16	C3	0.8°	0.1°
N4	N1	C1	H6	0.0°	90.3°
N4	N1	C1	H7	120.0°	29.7°
N4	N1	C1	H8	120.0°	149.7°
N4	N1	C2	H9	179.2°	179.9°
N1	N4	C16	H11	179.2°	180.0°
C2	C3	C16	N4	0.3°	0.0°
C2	C3	N2	C16	177.2°	180.0°
C2	C3	N2	C4	102.4°	179.9°
C2	C3	N2	H4	77.6°	0.0°
C2	C3	C16	H11	179.6°	180.0°
O2	C8	C7	C6	173.6°	5.3°
O2	C8	C7	C15	6.4°	174.7°
C8	C7	C6	C15	180.0°	180.0°
C8	C7	C6	C5	179.1°	180.0°
C8	C7	C15	N3	179.5°	179.8°
C8	C7	C6	H1	0.9°	0.0°
C8	C7	C15	H10	0.5°	0.1°
N4	C16	C3	N2	177.3°	180.0°
N4	C16	C3	H11	180.0°	179.9°
C7	C6	C5	H1	180.0°	180.0°
C7	C6	C5	C4	177.6°	180.0°
C7	C6	C5	N3	0.9°	0.2°
C6	C7	C15	N3	0.5°	0.2°
C6	C7	C15	H10	179.5°	179.9°
C5	C6	C7	C15	0.9°	0.0°
C6	C5	C4	N2	25.8°	179.4°
C6	C5	C4	N3	178.3°	179.7°
C6	C5	C4	O1	154.0°	0.3°
C6	C5	N3	C15	0.6°	0.4°
C6	C5	N3	H5	179.4°	179.7°
C3	N2	C4	H4	180.0°	179.9°
C3	N2	C4	C5	134.3°	179.7°
C3	N2	C4	O1	45.5°	0.0°
N2	C3	C2	H9	2.0°	0.1°
N2	C3	C16	H11	2.7°	0.0°
C16	C3	N2	C4	80.4°	0.0°
C16	C3	N2	H4	99.6°	180.0°
C16	C3	C2	H9	179.7°	180.0°
C7	C15	N3	C5	0.0°	0.4°
C7	C15	N3	H10	180.0°	179.9°
C15	C7	C6	H1	179.1°	180.0°
C7	C15	N3	H5	180.0°	179.7°
N2	C4	C5	O1	179.8°	179.7°
N2	C4	C5	N3	155.9°	0.3°
C4	C5	N3	C15	178.1°	179.9°
C4	C5	C6	H1	2.5°	0.0°
C5	C4	N2	H4	45.7°	0.3°
C4	C5	N3	H5	1.8°	0.1°
N3	C5	C4	O1	24.3°	180.0°
C5	N3	C15	H5	180.0°	179.9°
N3	C5	C6	H1	179.1°	179.7°
C5	N3	C15	H10	180.0°	179.7°
O1	C4	N2	H4	134.5°	179.9°
H2	C11	C12	H3	0.3°	0.0°
H5	N3	C15	H10	0.0°	0.2°
H6	C1	H7	H8	120.0°	119.9°

Release date:	2022-05-11
Definition date:	2021-10-04
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7PUS