R2I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	RU1	sing	1.82Å	2.03Å
O3	C16	sing	1.47Å	1.26Å
RU1	O1	sing	1.82Å	2.03Å
RU1	N1	sing	1.92Å	2.02Å
RU1	RU2	sing	2.57Å	2.28Å
C16	O4	sing	1.47Å	1.26Å
F1	C5	sing	1.35Å	1.36Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
O1	C14	sing	1.47Å	1.26Å
C5	C6	sing	1.38Å	1.36Å	Aromatic
C3	C2	doub	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.37Å	Aromatic
O4	RU2	sing	1.82Å	2.02Å
C7	C2	sing	1.39Å	1.39Å	Aromatic
C2	N1	sing	1.40Å	1.43Å
C14	O2	sing	1.47Å	1.27Å
N1	C1	sing	1.50Å	1.32Å
RU2	O2	sing	1.82Å	2.04Å
RU2	N2	sing	1.92Å	2.00Å
C1	N2	sing	1.51Å	1.33Å
N2	C8	sing	1.40Å	1.43Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C8	C13	sing	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.37Å	Aromatic
C10	C11	doub	1.38Å	1.35Å	Aromatic
C12	C11	sing	1.38Å	1.36Å	Aromatic
C11	F2	sing	1.35Å	1.35Å
C12	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
RU1	O3	C16	120.8°	105.2°
O3	RU1	O1	175.5°	120.9°
O3	RU1	N1	90.7°	119.5°
O3	RU1	RU2	87.1°	91.1°
O3	C16	O4	123.2°	128.4°
O3	C16	H11	105.9°	105.6°
O3	C16	H12	105.9°	105.5°
O1	RU1	N1	88.1°	119.5°
O1	RU1	RU2	88.6°	91.1°
RU1	O1	C14	119.2°	105.2°
N1	RU1	RU2	91.9°	91.8°
RU1	N1	C2	119.3°	111.0°
RU1	N1	C1	116.9°	105.1°
RU1	RU2	O4	91.2°	91.1°
RU1	RU2	O2	90.6°	91.1°
RU1	RU2	N2	88.6°	91.8°
C16	O4	RU2	117.6°	105.2°
O4	C16	H11	106.0°	105.6°
O4	C16	H12	105.9°	105.6°
F1	C5	C4	116.3°	119.9°
F1	C5	C6	120.8°	120.0°
C5	C4	C3	117.3°	120.1°
C4	C5	C6	122.9°	120.1°
C5	C4	H6	121.4°	120.0°
C4	C3	C2	121.2°	119.9°
C4	C3	H5	119.4°	120.1°
C3	C4	H6	121.3°	119.9°
O1	C14	O2	125.0°	128.4°
O1	C14	H3	105.5°	105.6°
O1	C14	H4	105.5°	105.5°
C5	C6	C7	118.9°	120.1°
C5	C6	H10	120.6°	119.9°
C3	C2	C7	118.7°	119.9°
C3	C2	N1	120.0°	120.0°
C2	C3	H5	119.4°	120.0°
C6	C7	C2	120.9°	120.0°
C6	C7	H7	119.6°	120.0°
C7	C6	H10	120.5°	120.0°
O4	RU2	O2	178.1°	120.9°
O4	RU2	N2	91.3°	119.5°
C7	C2	N1	121.2°	120.1°
C2	C7	H7	119.5°	120.0°
C2	N1	C1	121.9°	111.0°
C14	O2	RU2	116.5°	105.2°
O2	C14	H3	105.4°	105.5°
O2	C14	H4	105.5°	105.5°
N1	C1	N2	120.0°	126.7°
N1	C1	H8	106.8°	105.9°
N1	C1	H9	106.8°	105.9°
O2	RU2	N2	89.3°	119.5°
RU2	N2	C1	120.5°	105.2°
RU2	N2	C8	117.1°	111.0°
C1	N2	C8	120.0°	111.0°
N2	C1	H8	106.8°	105.9°
N2	C1	H9	106.8°	105.9°
N2	C8	C9	116.3°	120.1°
N2	C8	C13	124.2°	120.0°
C9	C8	C13	119.5°	119.9°
C8	C9	C10	120.0°	120.0°
C8	C9	H14	120.0°	120.0°
C8	C13	C12	119.6°	119.9°
C8	C13	H2	120.2°	120.0°
C9	C10	C11	119.1°	120.0°
C9	C10	H13	120.4°	119.9°
C10	C9	H14	120.0°	120.0°
C13	C12	C11	119.9°	120.1°
C13	C12	H1	120.0°	120.0°
C12	C13	H2	120.2°	120.0°
C10	C11	C12	121.9°	120.1°
C10	C11	F2	118.5°	120.0°
C11	C10	H13	120.5°	120.0°
C12	C11	F2	119.6°	119.9°
C11	C12	H1	120.0°	120.0°
H3	C14	H4	109.5°	104.0°
H8	C1	H9	109.5°	104.7°
H11	C16	H12	109.4°	104.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	RU1	O1	N1	74.8°	175.3°
O3	RU1	O1	RU2	17.1°	92.0°
O3	RU1	N1	RU2	87.1°	92.3°
RU1	O3	C16	O4	1.0°	52.5°
O3	RU1	O1	C14	17.7°	112.2°
O3	RU1	RU2	O4	1.4°	0.0°
O3	RU1	N1	C2	100.8°	126.8°
O3	RU1	N1	C1	94.5°	113.1°
O3	RU1	RU2	O2	179.1°	121.0°
O3	RU1	RU2	N2	89.8°	119.5°
RU1	O3	C16	H11	120.9°	72.6°
RU1	O3	C16	H12	122.9°	177.6°
C16	O3	RU1	O1	18.9°	71.7°
C16	O3	RU1	N1	93.6°	112.9°
C16	O3	RU1	RU2	1.8°	20.2°
O3	C16	O4	H11	121.9°	125.1°
O3	C16	O4	H12	121.9°	125.1°
O3	C16	O4	RU2	0.7°	52.5°
O3	C16	H11	H12	113.8°	110.8°
O1	RU1	N1	RU2	88.6°	92.3°
O1	RU1	RU2	O4	179.9°	121.0°
O1	RU1	N1	C2	83.5°	48.6°
RU1	O1	C14	O2	0.5°	52.5°
O1	RU1	N1	C1	81.2°	71.5°
O1	RU1	RU2	O2	0.4°	0.0°
O1	RU1	RU2	N2	88.9°	119.5°
RU1	O1	C14	H3	122.6°	72.6°
RU1	O1	C14	H4	121.6°	177.6°
N1	RU1	O1	C14	92.5°	72.5°
RU1	N1	C2	C3	100.2°	175.0°
N1	RU1	RU2	O4	92.0°	119.5°
RU1	N1	C2	C7	76.7°	5.3°
RU1	N1	C2	C1	163.9°	116.6°
N1	RU1	RU2	O2	88.5°	119.5°
N1	RU1	RU2	N2	0.8°	0.0°
RU1	N1	C1	N2	16.1°	52.3°
RU1	N1	C1	H8	137.6°	176.9°
RU1	N1	C1	H9	105.4°	72.3°
RU1	RU2	O4	C16	1.6°	20.2°
RU2	RU1	O1	C14	0.6°	20.2°
RU1	RU2	O4	O2	164.8°	92.0°
RU1	RU2	O4	N2	88.6°	92.7°
RU2	RU1	N1	C2	172.1°	140.9°
RU1	RU2	O2	C14	0.3°	20.2°
RU2	RU1	N1	C1	7.4°	20.8°
RU1	RU2	O2	N2	88.6°	92.7°
RU1	RU2	N2	C1	9.3°	20.8°
RU1	RU2	N2	C8	171.9°	140.9°
C16	O4	RU2	O2	166.4°	71.8°
C16	O4	RU2	N2	87.0°	112.9°
O4	C16	H11	H12	113.8°	110.9°
F1	C5	C4	C6	179.9°	179.9°
F1	C5	C4	C3	179.6°	179.9°
F1	C5	C6	C7	179.8°	180.0°
F1	C5	C4	H6	0.5°	0.1°
F1	C5	C6	H10	0.2°	0.1°
C5	C4	C3	H6	180.0°	180.0°
C5	C4	C3	C2	1.9°	0.0°
C4	C5	C6	C7	0.1°	0.2°
C5	C4	C3	H5	178.2°	180.0°
C4	C5	C6	H10	179.9°	179.8°
C3	C4	C5	C6	0.5°	0.2°
C4	C3	C2	H5	180.0°	180.0°
C4	C3	C2	C7	2.5°	0.3°
C4	C3	C2	N1	179.4°	180.0°
O1	C14	O2	H3	122.1°	125.1°
O1	C14	O2	H4	122.1°	125.1°
O1	C14	O2	RU2	0.0°	52.5°
O1	C14	H3	H4	113.1°	110.9°
C5	C6	C7	H10	180.0°	179.9°
C5	C6	C7	C2	0.5°	0.1°
C6	C5	C4	H6	179.4°	179.8°
C5	C6	C7	H7	179.4°	179.9°
C3	C2	C7	C6	1.8°	0.3°
C3	C2	C7	N1	176.8°	179.7°
C3	C2	N1	C1	95.9°	58.5°
C2	C3	C4	H6	178.1°	180.0°
C3	C2	C7	H7	178.2°	179.7°
C6	C7	C2	H7	180.0°	180.0°
C6	C7	C2	N1	178.7°	180.0°
O4	RU2	O2	C14	165.1°	112.2°
O4	RU2	O2	N2	106.6°	175.3°
O4	RU2	N2	C1	100.5°	113.1°
O4	RU2	N2	C8	97.0°	126.8°
RU2	O4	C16	H11	122.5°	72.6°
RU2	O4	C16	H12	121.2°	177.6°
C7	C2	N1	C1	87.3°	121.9°
C7	C2	C3	H5	177.5°	179.7°
C2	C7	C6	H10	179.5°	180.0°
C2	N1	C1	N2	179.6°	172.3°
N1	C2	C3	H5	0.6°	0.1°
N1	C2	C7	H7	1.3°	0.0°
C2	N1	C1	H8	58.1°	63.1°
C2	N1	C1	H9	58.9°	47.7°
C14	O2	RU2	N2	88.3°	72.5°
O2	C14	H3	H4	113.0°	110.8°
N1	C1	N2	RU2	17.6°	52.3°
N1	C1	N2	H8	121.5°	124.6°
N1	C1	N2	H9	121.5°	124.6°
N1	C1	N2	C8	179.6°	172.4°
N1	C1	H8	H9	115.3°	111.7°
O2	RU2	N2	C1	81.3°	71.5°
O2	RU2	N2	C8	81.2°	48.6°
RU2	O2	C14	H3	122.1°	72.6°
RU2	O2	C14	H4	122.1°	177.6°
RU2	N2	C1	C8	162.0°	120.1°
RU2	N2	C8	C9	26.8°	175.0°
RU2	N2	C8	C13	152.3°	4.9°
RU2	N2	C1	H8	139.0°	176.8°
RU2	N2	C1	H9	103.9°	72.3°
C1	N2	C8	C9	170.6°	58.4°
C1	N2	C8	C13	10.3°	121.5°
N2	C1	H8	H9	115.2°	111.7°
N2	C8	C9	C13	179.1°	179.9°
N2	C8	C9	C10	179.2°	179.8°
N2	C8	C13	C12	179.9°	180.0°
N2	C8	C13	H2	0.1°	0.1°
C8	N2	C1	H8	58.9°	63.0°
C8	N2	C1	H9	58.1°	47.8°
N2	C8	C9	H14	0.8°	0.0°
C8	C9	C10	H14	180.0°	179.7°
C9	C8	C13	C12	0.8°	0.0°
C8	C9	C10	C11	0.8°	0.5°
C9	C8	C13	H2	179.1°	180.0°
C8	C9	C10	H13	179.2°	179.8°
C13	C8	C9	C10	0.1°	0.3°
C8	C13	C12	H2	180.0°	179.9°
C8	C13	C12	C11	0.7°	0.0°
C8	C13	C12	H1	179.3°	180.0°
C13	C8	C9	H14	179.9°	180.0°
C9	C10	C11	H13	180.0°	179.7°
C9	C10	C11	C12	1.0°	0.5°
C9	C10	C11	F2	180.0°	179.7°
C13	C12	C11	C10	0.3°	0.2°
C13	C12	C11	H1	180.0°	180.0°
C13	C12	C11	F2	179.2°	180.0°
C10	C11	C12	F2	179.0°	179.8°
C10	C11	C12	H1	179.8°	179.8°
C11	C10	C9	H14	179.2°	179.8°
C11	C12	C13	H2	179.3°	180.0°
C12	C11	C10	H13	179.0°	179.8°
F2	C11	C12	H1	0.8°	0.0°
F2	C11	C10	H13	0.0°	0.0°
H1	C12	C13	H2	0.7°	0.1°
H5	C3	C4	H6	1.9°	0.0°
H7	C7	C6	H10	0.5°	0.0°
H13	C10	C9	H14	0.8°	0.0°

Release date:	2023-06-28
Definition date:	2022-11-22
Last modified:	2023-06-23
Release status:	REL
Processing site:	PDBE
Derived from:	8BPU