TZ6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C5	sing	1.35Å	1.36Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
RU1	O1	sing	1.82Å	2.04Å
RU1	O3	sing	1.82Å	2.03Å
RU1	N1	sing	1.92Å	2.03Å
RU1	RU2	sing	2.57Å	2.30Å
C5	C6	sing	1.38Å	1.37Å	Aromatic
C3	C2	doub	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.37Å	Aromatic
C2	C7	sing	1.39Å	1.39Å	Aromatic
C2	N1	sing	1.40Å	1.43Å
O4	RU2	sing	1.82Å	2.02Å
N1	C1	sing	1.51Å	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	1.39Å	1.36Å	Aromatic
C11	F2	sing	1.35Å	1.34Å
C12	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å
O1	C15	sing	1.47Å	31.13Å
O2	C15	sing	1.47Å	31.80Å
O4	C16	sing	1.47Å	28.07Å
O3	C16	sing	1.47Å	27.83Å
C16	C14	sing	1.53Å	0.00Å
C15	C17	sing	1.53Å	0.00Å
C15	H3	sing	1.09Å	0.00Å
C16	H4	sing	1.09Å	0.00Å
C14	H5	sing	1.09Å	0.00Å
C14	H6	sing	1.09Å	0.00Å
C14	H15	sing	1.09Å	0.00Å
C17	H16	sing	1.09Å	0.00Å
C17	H17	sing	1.09Å	0.00Å
C17	H18	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C5	C4	116.5°	120.0°
F1	C5	C6	120.8°	119.9°
C5	C4	C3	117.5°	120.0°
C4	C5	C6	122.7°	120.1°
C5	C4	H8	121.3°	120.0°
C4	C3	C2	120.8°	120.0°
C4	C3	H7	119.6°	120.0°
C3	C4	H8	121.2°	120.0°
O1	RU1	O3	177.7°	120.9°
O1	RU1	N1	90.4°	119.5°
O1	RU1	RU2	91.1°	91.1°
RU1	O1	C15	32.7°	105.2°
O3	RU1	N1	88.6°	119.5°
O3	RU1	RU2	86.8°	91.1°
RU1	O3	C16	141.1°	105.2°
N1	RU1	RU2	86.7°	91.8°
RU1	N1	C2	116.4°	111.0°
RU1	N1	C1	122.0°	105.2°
RU1	RU2	O4	85.7°	91.1°
RU1	RU2	O2	96.8°	91.1°
RU1	RU2	N2	92.3°	91.8°
C5	C6	C7	119.4°	120.1°
C5	C6	H12	120.3°	120.0°
C3	C2	C7	119.4°	119.9°
C3	C2	N1	119.7°	120.1°
C2	C3	H7	119.6°	120.0°
C6	C7	C2	120.2°	119.9°
C6	C7	H9	119.9°	120.0°
C7	C6	H12	120.3°	119.9°
C7	C2	N1	120.8°	120.0°
C2	C7	H9	119.9°	120.0°
C2	N1	C1	121.5°	111.0°
O4	RU2	O2	174.1°	120.9°
O4	RU2	N2	95.2°	119.4°
RU2	O4	C16	157.0°	105.2°
N1	C1	N2	118.8°	126.6°
N1	C1	H10	107.1°	105.9°
N1	C1	H11	107.1°	105.9°
O2	RU2	N2	90.0°	119.5°
RU2	O2	C15	23.7°	105.2°
RU2	N2	C1	116.2°	105.1°
RU2	N2	C8	116.2°	111.0°
C1	N2	C8	126.0°	111.0°
N2	C1	H10	107.1°	105.9°
N2	C1	H11	107.1°	106.0°
N2	C8	C9	115.4°	120.1°
N2	C8	C13	125.1°	120.1°
C9	C8	C13	119.5°	119.8°
C8	C9	C10	119.7°	120.0°
C8	C9	H14	120.1°	120.0°
C8	C13	C12	119.8°	120.0°
C8	C13	H2	120.1°	120.0°
C9	C10	C11	119.3°	120.0°
C9	C10	H13	120.3°	120.0°
C10	C9	H14	120.1°	120.0°
C13	C12	C11	119.6°	120.1°
C13	C12	H1	120.2°	120.0°
C12	C13	H2	120.1°	120.0°
C10	C11	C12	122.1°	120.1°
C10	C11	F2	119.0°	120.0°
C11	C10	H13	120.4°	119.9°
C12	C11	F2	118.9°	119.9°
C11	C12	H1	120.2°	119.9°
H10	C1	H11	109.5°	104.7°
O1	C15	O2	4.6°	128.4°
O1	C15	C17	90.0°	105.5°
O1	C15	H3	90.0°	105.5°
O2	C15	C17	90.0°	105.6°
O2	C15	H3	90.0°	105.6°
O4	C16	O3	4.3°	128.4°
O4	C16	C14	90.0°	105.6°
O4	C16	H4	90.0°	105.6°
O3	C16	C14	90.0°	105.5°
O3	C16	H4	90.0°	105.5°
C14	C16	H4	90.0°	104.0°
C16	C14	H5	90.0°	109.5°
C16	C14	H6	90.0°	109.4°
C16	C14	H15	90.0°	109.5°
C17	C15	H3	90.0°	104.0°
C15	C17	H16	90.0°	109.5°
C15	C17	H17	90.0°	109.5°
C15	C17	H18	90.0°	109.5°
H5	C14	H6	90.0°	109.5°
H5	C14	H15	90.0°	109.5°
H6	C14	H15	90.0°	109.5°
H16	C17	H17	90.0°	109.4°
H16	C17	H18	90.0°	109.5°
H17	C17	H18	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C5	C4	C6	179.9°	179.8°
F1	C5	C4	C3	179.8°	180.0°
F1	C5	C6	C7	179.4°	179.8°
F1	C5	C4	H8	0.2°	0.1°
F1	C5	C6	H12	0.6°	0.2°
C5	C4	C3	H8	180.0°	179.9°
C5	C4	C3	C2	1.5°	0.0°
C4	C5	C6	C7	0.4°	0.5°
C5	C4	C3	H7	178.5°	180.0°
C4	C5	C6	H12	179.6°	180.0°
C3	C4	C5	C6	0.1°	0.2°
C4	C3	C2	H7	180.0°	180.0°
C4	C3	C2	C7	2.7°	0.0°
C4	C3	C2	N1	178.0°	179.7°
O1	RU1	O3	N1	64.2°	175.3°
O1	RU1	O3	RU2	22.5°	92.0°
O1	RU1	N1	RU2	91.0°	92.3°
O1	RU1	N1	C2	85.4°	48.6°
O1	RU1	RU2	O4	166.0°	121.0°
O1	RU1	N1	C1	91.4°	71.5°
O1	RU1	RU2	O2	8.6°	0.0°
O1	RU1	RU2	N2	98.9°	119.5°
RU1	O1	C15	O2	66.2°	52.5°
O1	RU1	O3	C16	134.8°	112.2°
RU1	O1	C15	C17	90.0°	177.6°
RU1	O1	C15	H3	90.0°	72.6°
O3	RU1	N1	RU2	86.9°	92.3°
O3	RU1	N1	C2	96.7°	126.8°
O3	RU1	RU2	O4	14.9°	0.0°
O3	RU1	N1	C1	86.6°	113.1°
O3	RU1	RU2	O2	170.5°	120.9°
O3	RU1	RU2	N2	80.2°	119.5°
O3	RU1	O1	C15	132.5°	71.8°
RU1	O3	C16	O4	96.8°	52.5°
RU1	O3	C16	C14	90.0°	177.6°
RU1	O3	C16	H4	90.0°	72.6°
RU1	N1	C2	C3	74.1°	4.7°
RU1	N1	C2	C7	101.2°	175.0°
RU1	N1	C2	C1	176.8°	116.6°
N1	RU1	RU2	O4	103.7°	119.5°
N1	RU1	RU2	O2	81.7°	119.5°
N1	RU1	RU2	N2	8.6°	0.0°
RU1	N1	C1	N2	14.1°	52.3°
RU1	N1	C1	H10	135.5°	176.9°
RU1	N1	C1	H11	107.2°	72.3°
N1	RU1	O1	C15	163.3°	112.9°
N1	RU1	O3	C16	161.0°	72.5°
RU2	RU1	N1	C2	176.4°	140.9°
RU1	RU2	O4	O2	115.3°	92.0°
RU1	RU2	O4	N2	91.9°	92.7°
RU2	RU1	N1	C1	0.3°	20.8°
RU1	RU2	O2	N2	92.3°	92.7°
RU1	RU2	N2	C1	19.1°	20.8°
RU1	RU2	N2	C8	174.4°	140.9°
RU2	RU1	O1	C15	110.0°	20.2°
RU1	RU2	O2	C15	69.7°	20.2°
RU1	RU2	O4	C16	59.6°	20.2°
RU2	RU1	O3	C16	112.3°	20.2°
C5	C6	C7	H12	180.0°	179.6°
C5	C6	C7	C2	0.7°	0.5°
C6	C5	C4	H8	179.9°	179.8°
C5	C6	C7	H9	179.3°	179.5°
C3	C2	C7	C6	2.3°	0.3°
C3	C2	C7	N1	175.3°	179.7°
C3	C2	N1	C1	109.1°	121.3°
C2	C3	C4	H8	178.5°	179.9°
C3	C2	C7	H9	177.8°	179.8°
C6	C7	C2	H9	180.0°	180.0°
C6	C7	C2	N1	177.6°	180.0°
C7	C2	N1	C1	75.6°	58.4°
C7	C2	C3	H7	177.3°	180.0°
C2	C7	C6	H12	179.3°	179.9°
C2	N1	C1	N2	169.3°	172.4°
N1	C2	C3	H7	1.9°	0.3°
N1	C2	C7	H9	2.4°	0.1°
C2	N1	C1	H10	47.9°	63.1°
C2	N1	C1	H11	69.4°	47.8°
O4	RU2	O2	N2	152.9°	175.3°
O4	RU2	N2	C1	105.0°	113.2°
O4	RU2	N2	C8	88.5°	126.8°
O4	RU2	O2	C15	45.1°	71.8°
RU2	O4	C16	O3	76.2°	52.5°
RU2	O4	C16	C14	90.0°	177.6°
RU2	O4	C16	H4	90.0°	72.6°
N1	C1	N2	RU2	23.1°	52.3°
N1	C1	N2	H10	121.3°	124.5°
N1	C1	N2	H11	121.3°	124.6°
N1	C1	N2	C8	171.9°	172.4°
N1	C1	H10	H11	115.8°	111.7°
O2	RU2	N2	C1	77.7°	71.5°
O2	RU2	N2	C8	88.8°	48.6°
RU2	O2	C15	O1	112.4°	52.5°
O2	RU2	O4	C16	55.7°	112.2°
RU2	O2	C15	C17	90.0°	177.6°
RU2	O2	C15	H3	90.0°	72.6°
RU2	N2	C1	C8	165.0°	120.1°
RU2	N2	C8	C9	28.9°	175.0°
RU2	N2	C8	C13	150.0°	5.0°
RU2	N2	C1	H10	144.4°	176.9°
RU2	N2	C1	H11	98.3°	72.3°
N2	RU2	O2	C15	162.0°	112.9°
N2	RU2	O4	C16	151.6°	72.5°
C1	N2	C8	C9	166.1°	58.5°
C1	N2	C8	C13	15.0°	121.5°
N2	C1	H10	H11	115.8°	111.7°
N2	C8	C9	C13	178.9°	180.0°
N2	C8	C9	C10	179.4°	179.7°
N2	C8	C13	C12	179.6°	180.0°
N2	C8	C13	H2	0.4°	0.1°
C8	N2	C1	H10	50.6°	63.1°
C8	N2	C1	H11	66.8°	47.7°
N2	C8	C9	H14	0.6°	0.0°
C8	C9	C10	H14	180.0°	179.7°
C9	C8	C13	C12	0.8°	0.0°
C8	C9	C10	C11	0.1°	0.5°
C9	C8	C13	H2	179.2°	179.9°
C8	C9	C10	H13	179.9°	179.8°
C13	C8	C9	C10	0.4°	0.3°
C8	C13	C12	H2	180.0°	179.9°
C8	C13	C12	C11	0.6°	0.0°
C8	C13	C12	H1	179.4°	180.0°
C13	C8	C9	H14	179.6°	180.0°
C9	C10	C11	H13	180.0°	179.6°
C9	C10	C11	C12	0.3°	0.6°
C9	C10	C11	F2	179.2°	179.7°
C13	C12	C11	C10	0.0°	0.3°
C13	C12	C11	H1	180.0°	179.9°
C13	C12	C11	F2	179.6°	180.0°
C10	C11	C12	F2	179.5°	179.7°
C10	C11	C12	H1	180.0°	179.7°
C11	C10	C9	H14	179.9°	179.7°
C11	C12	C13	H2	179.4°	179.9°
C12	C11	C10	H13	179.7°	179.8°
F2	C11	C12	H1	0.4°	0.0°
F2	C11	C10	H13	0.8°	0.1°
H1	C12	C13	H2	0.6°	0.0°
H7	C3	C4	H8	1.5°	0.1°
H9	C7	C6	H12	0.7°	0.0°
H13	C10	C9	H14	0.1°	0.1°
O1	C15	O2	C17	90.0°	125.1°
O1	C15	O2	H3	90.0°	125.1°
O1	C15	C17	H3	90.0°	110.8°
O1	C15	C17	H16	90.0°	60.0°
O1	C15	C17	H17	90.0°	180.0°
O1	C15	C17	H18	90.0°	60.1°
O2	C15	C17	H3	90.0°	110.9°
O2	C15	C17	H16	90.0°	161.7°
O2	C15	C17	H17	90.0°	41.7°
O2	C15	C17	H18	90.0°	78.2°
O4	C16	O3	C14	90.0°	125.1°
O4	C16	O3	H4	90.0°	125.2°
O4	C16	C14	H4	90.0°	110.9°
O4	C16	C14	H5	90.0°	161.7°
O4	C16	C14	H6	90.0°	41.7°
O4	C16	C14	H15	90.0°	78.3°
O3	C16	C14	H4	90.0°	110.8°
O3	C16	C14	H5	90.0°	60.1°
O3	C16	C14	H6	90.0°	180.0°
O3	C16	C14	H15	90.0°	60.0°
C16	C14	H5	H6	90.0°	119.9°
C16	C14	H5	H15	90.0°	120.0°
C16	C14	H6	H15	90.0°	120.0°
C15	C17	H16	H17	90.0°	120.0°
C15	C17	H16	H18	90.0°	120.1°
C15	C17	H17	H18	90.0°	120.0°
H3	C15	C17	H16	90.0°	50.8°
H3	C15	C17	H17	90.0°	69.2°
H3	C15	C17	H18	90.0°	170.9°
H4	C16	C14	H5	90.0°	50.8°
H4	C16	C14	H6	90.0°	69.2°
H4	C16	C14	H15	90.0°	170.8°
H5	C14	H6	H15	90.0°	120.0°
H16	C17	H17	H18	90.0°	120.0°

Release date:	2023-06-28
Definition date:	2023-01-18
Last modified:	2023-06-23
Release status:	REL
Processing site:	PDBE
Derived from:	8BPJ