U3O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F8	C7	sing	1.40Å	1.35Å
F9	C7	sing	1.40Å	1.34Å
C7	F10	sing	1.40Å	1.35Å
C7	C2	sing	1.51Å	1.53Å
C3	C2	doub	1.38Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C21	C20	sing	1.53Å	1.55Å
C1	C6	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C5	O12	sing	1.36Å	1.39Å
C6	CL11	sing	1.74Å	1.73Å
CL25	C16	sing	1.74Å	1.75Å
C17	C16	doub	1.38Å	1.39Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
C20	S19	sing	1.81Å	1.83Å
C20	C22	sing	1.51Å	1.52Å
C15	S19	sing	1.76Å	1.76Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C18	C13	doub	1.39Å	1.41Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C13	O12	sing	1.36Å	1.40Å
O23	C22	doub	1.21Å	1.22Å
C22	O24	sing	1.34Å	1.34Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C18	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
C21	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.08Å	1.08Å
O24	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F8	C7	F9	108.9°	109.5°
F8	C7	F10	108.1°	109.4°
F8	C7	C2	110.3°	109.5°
F9	C7	F10	108.8°	109.5°
F9	C7	C2	109.8°	109.5°
F10	C7	C2	110.8°	109.5°
C7	C2	C3	121.1°	119.9°
C7	C2	C1	119.2°	119.9°
C2	C3	C4	120.8°	120.1°
C3	C2	C1	119.7°	120.2°
C2	C3	H1	119.6°	120.0°
C3	C4	C5	119.3°	120.0°
C4	C3	H1	119.6°	120.0°
C3	C4	H2	120.4°	120.0°
C2	C1	C6	119.1°	120.0°
C2	C1	H10	120.4°	120.0°
C4	C5	C6	119.0°	119.9°
C4	C5	O12	122.7°	120.1°
C5	C4	H2	120.4°	120.0°
C21	C20	S19	109.2°	109.5°
C21	C20	C22	109.1°	109.5°
C21	C20	H6	109.9°	109.5°
C20	C21	H7	109.5°	109.4°
C20	C21	H8	109.5°	109.5°
C20	C21	H9	109.5°	109.5°
C1	C6	C5	122.2°	119.9°
C1	C6	CL11	118.5°	120.0°
C6	C1	H10	120.5°	120.0°
C6	C5	O12	118.3°	120.1°
C5	C6	CL11	119.3°	120.1°
C5	O12	C13	122.5°	118.0°
CL25	C16	C17	122.2°	120.0°
CL25	C16	C15	117.1°	119.9°
C16	C17	C18	118.1°	120.1°
C17	C16	C15	120.6°	120.1°
C16	C17	H4	121.0°	120.0°
C17	C18	C13	121.2°	120.1°
C18	C17	H4	121.0°	119.9°
C17	C18	H5	119.4°	119.9°
C16	C15	S19	116.7°	120.1°
C16	C15	C14	121.4°	119.9°
S19	C20	C22	111.5°	109.5°
C20	S19	C15	102.5°	103.0°
S19	C20	H6	106.7°	109.5°
C20	C22	O23	119.0°	120.0°
C20	C22	O24	118.7°	120.0°
C22	C20	H6	110.4°	109.4°
S19	C15	C14	121.8°	120.1°
C15	C14	C13	118.8°	119.9°
C15	C14	H3	120.6°	120.1°
C18	C13	C14	119.9°	120.0°
C18	C13	O12	123.8°	120.0°
C13	C18	H5	119.4°	119.9°
C14	C13	O12	116.3°	120.0°
C13	C14	H3	120.6°	120.1°
O23	C22	O24	122.2°	120.0°
C22	O24	H11	109.5°	117.0°
H7	C21	H8	109.5°	109.4°
H7	C21	H9	109.5°	109.5°
H8	C21	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F8	C7	F9	F10	117.7°	120.0°
F8	C7	F9	C2	120.9°	120.0°
F8	C7	F10	C2	121.0°	120.0°
F8	C7	C2	C3	50.6°	29.7°
F8	C7	C2	C1	127.1°	150.0°
F9	C7	F10	C2	120.8°	120.0°
F9	C7	C2	C3	69.5°	149.7°
F9	C7	C2	C1	112.8°	30.0°
F10	C7	C2	C3	170.3°	90.3°
F10	C7	C2	C1	7.4°	90.0°
C7	C2	C3	C1	177.7°	179.7°
C7	C2	C3	C4	177.6°	179.7°
C7	C2	C1	C6	178.4°	179.7°
C7	C2	C3	H1	2.4°	0.3°
C7	C2	C1	H10	1.6°	0.3°
C2	C3	C4	H1	180.0°	180.0°
C2	C3	C4	C5	1.8°	0.0°
C3	C2	C1	C6	0.6°	0.1°
C2	C3	C4	H2	178.2°	180.0°
C3	C2	C1	H10	179.4°	180.0°
C4	C3	C2	C1	0.1°	0.0°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	2.7°	0.0°
C3	C4	C5	O12	179.3°	180.0°
C2	C1	C6	H10	180.0°	179.9°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	CL11	177.3°	180.0°
C1	C2	C3	H1	179.9°	180.0°
C4	C5	C6	C1	2.0°	0.0°
C4	C5	C6	O12	178.1°	180.0°
C4	C5	C6	CL11	175.6°	180.0°
C4	C5	O12	C13	18.5°	3.9°
C5	C4	C3	H1	178.3°	180.0°
C21	C20	S19	C22	120.6°	120.1°
C21	C20	S19	H6	118.8°	120.0°
C21	C20	C22	H6	120.8°	120.0°
C21	C20	S19	C15	77.1°	70.3°
C21	C20	C22	O23	44.2°	95.0°
C21	C20	C22	O24	134.0°	84.9°
C20	C21	H7	H8	120.0°	120.0°
C20	C21	H7	H9	120.0°	120.0°
C20	C21	H8	H9	120.0°	120.1°
C1	C6	C5	CL11	177.6°	180.0°
C1	C6	C5	O12	179.9°	180.0°
C6	C5	O12	C13	163.4°	176.1°
C6	C5	C4	H2	177.3°	180.0°
C5	C6	C1	H10	179.7°	180.0°
O12	C5	C6	CL11	2.5°	0.0°
C5	O12	C13	C18	48.8°	77.7°
C5	O12	C13	C14	132.7°	102.0°
O12	C5	C4	H2	0.7°	0.0°
CL11	C6	C1	H10	2.7°	0.1°
CL25	C16	C17	C15	176.7°	179.2°
CL25	C16	C17	C18	175.7°	180.0°
CL25	C16	C15	S19	1.5°	0.3°
CL25	C16	C15	C14	176.3°	179.7°
CL25	C16	C17	H4	4.3°	0.8°
C16	C17	C18	H4	180.0°	179.2°
C17	C16	C15	S19	178.4°	179.5°
C17	C16	C15	C14	0.5°	0.5°
C16	C17	C18	C13	2.1°	0.5°
C16	C17	C18	H5	177.8°	179.5°
C18	C17	C16	C15	0.9°	0.8°
C17	C18	C13	H5	180.0°	180.0°
C17	C18	C13	C14	2.9°	0.0°
C17	C18	C13	O12	178.7°	179.7°
C16	C15	S19	C20	172.9°	173.9°
C16	C15	S19	C14	177.9°	180.0°
C16	C15	C14	C13	1.2°	0.0°
C16	C15	C14	H3	178.8°	180.0°
C15	C16	C17	H4	179.1°	180.0°
S19	C20	C22	H6	118.5°	120.0°
C20	S19	C15	C14	9.3°	6.2°
S19	C20	C22	O23	164.9°	25.1°
S19	C20	C22	O24	13.3°	155.0°
S19	C20	C21	H7	180.0°	65.1°
S19	C20	C21	H8	60.0°	54.8°
S19	C20	C21	H9	60.0°	174.9°
C22	C20	S19	C15	162.3°	169.6°
C20	C22	O23	O24	178.1°	179.9°
C22	C20	C21	H7	57.9°	54.9°
C22	C20	C21	H8	62.1°	174.9°
C22	C20	C21	H9	177.9°	65.1°
C20	C22	O24	H11	178.1°	180.0°
S19	C15	C14	C13	179.0°	180.0°
S19	C15	C14	H3	1.0°	0.0°
C15	S19	C20	H6	41.7°	49.7°
C15	C14	C13	C18	2.4°	0.3°
C15	C14	C13	H3	180.0°	180.0°
C15	C14	C13	O12	179.1°	180.0°
C18	C13	C14	O12	178.6°	179.7°
C18	C13	C14	H3	177.6°	179.7°
C13	C18	C17	H4	177.9°	179.7°
C14	C13	C18	H5	177.1°	180.0°
O12	C13	C14	H3	0.9°	0.0°
O12	C13	C18	H5	1.4°	0.3°
O23	C22	C20	H6	76.6°	145.0°
O23	C22	O24	H11	0.0°	0.1°
O24	C22	C20	H6	105.2°	35.1°
H1	C3	C4	H2	1.8°	0.0°
H4	C17	C18	H5	2.1°	0.2°
H6	C20	C21	H7	63.2°	174.9°
H6	C20	C21	H8	176.8°	65.2°
H6	C20	C21	H9	56.8°	54.9°
H7	C21	H8	H9	120.0°	120.0°

Release date:	2023-04-12
Definition date:	2023-01-24
Last modified:	2023-04-07
Release status:	REL
Processing site:	PDBE
Derived from:	8CAA