U8Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C5	sing	1.39Å	1.39Å	Aromatic
C12	C2	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.53Å	1.52Å
C10	C6	sing	1.53Å	1.52Å
O1	C5	sing	1.36Å	1.36Å
O1	C6	sing	1.43Å	1.46Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C9	N1	sing	1.47Å	1.46Å
F2	C1	sing	1.40Å	1.33Å
N1	C8	sing	1.47Å	1.47Å
C6	C7	sing	1.53Å	1.52Å
F1	C1	sing	1.40Å	1.33Å
C2	C1	sing	1.51Å	1.49Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.53Å	1.51Å
C1	F3	sing	1.40Å	1.34Å
C4	C3	sing	1.38Å	1.38Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
N1	H8	sing	1.01Å	1.00Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C5	119.2°	120.0°
C11	C12	C2	120.0°	120.0°
C12	C11	H14	120.4°	120.0°
C11	C12	H15	120.0°	120.0°
C11	C5	O1	115.2°	120.1°
C11	C5	C4	121.4°	119.9°
C5	C11	H14	120.4°	120.0°
C12	C2	C1	120.1°	119.9°
C12	C2	C3	120.2°	120.2°
C2	C12	H15	120.0°	120.0°
C9	C10	C6	111.4°	109.3°
C10	C9	N1	110.1°	109.5°
C10	C9	H10	109.3°	109.5°
C10	C9	H11	109.3°	109.4°
C9	C10	H12	109.0°	109.5°
C9	C10	H13	109.0°	109.5°
C10	C6	O1	109.8°	109.6°
C10	C6	C7	113.5°	109.1°
C10	C6	H3	109.8°	109.6°
C6	C10	H12	109.0°	109.5°
C6	C10	H13	109.0°	109.4°
C5	O1	C6	124.3°	117.0°
O1	C5	C4	123.4°	120.0°
O1	C6	C7	103.2°	109.5°
O1	C6	H3	110.6°	109.5°
C5	C4	C3	118.8°	119.9°
C5	C4	H2	120.6°	120.1°
C9	N1	C8	111.1°	111.2°
C9	N1	H8	109.0°	111.0°
N1	C9	H10	109.3°	109.5°
N1	C9	H11	109.3°	109.5°
F2	C1	F1	105.4°	109.4°
F2	C1	C2	112.8°	109.5°
F2	C1	F3	106.8°	109.4°
N1	C8	C7	111.5°	109.5°
N1	C8	H6	108.9°	109.5°
N1	C8	H7	109.0°	109.5°
C8	N1	H8	109.1°	111.0°
C6	C7	C8	112.0°	109.3°
C7	C6	H3	109.8°	109.5°
C6	C7	H4	108.8°	109.5°
C6	C7	H5	108.8°	109.5°
F1	C1	C2	112.7°	109.5°
F1	C1	F3	106.7°	109.5°
C1	C2	C3	119.7°	119.9°
C2	C1	F3	111.9°	109.5°
C2	C3	C4	120.4°	120.0°
C2	C3	H1	119.8°	120.0°
C8	C7	H4	108.8°	109.5°
C8	C7	H5	108.8°	109.5°
C7	C8	H6	109.0°	109.5°
C7	C8	H7	108.9°	109.5°
C4	C3	H1	119.8°	120.0°
C3	C4	H2	120.6°	120.0°
H4	C7	H5	109.5°	109.5°
H6	C8	H7	109.5°	109.4°
H10	C9	H11	109.5°	109.5°
H12	C10	H13	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C5	H14	180.0°	179.5°
C11	C12	C2	H15	180.0°	179.5°
C12	C11	C5	O1	179.6°	179.7°
C12	C11	C5	C4	0.8°	0.3°
C11	C12	C2	C1	179.7°	179.8°
C11	C12	C2	C3	0.3°	0.6°
C5	C11	C12	C2	0.7°	0.5°
C11	C5	O1	C4	178.7°	180.0°
C11	C5	O1	C6	170.7°	174.5°
C11	C5	C4	C3	0.5°	0.0°
C11	C5	C4	H2	179.5°	180.0°
C5	C11	C12	H15	179.2°	180.0°
C12	C2	C1	F2	32.8°	149.7°
C12	C2	C1	F1	86.4°	90.3°
C12	C2	C1	C3	180.0°	179.6°
C12	C2	C1	F3	153.3°	29.7°
C12	C2	C3	C4	0.0°	0.4°
C12	C2	C3	H1	180.0°	179.7°
C2	C12	C11	H14	179.3°	180.0°
C9	C10	C6	H12	120.3°	120.0°
C9	C10	C6	H13	120.3°	119.9°
C9	C10	C6	O1	162.5°	177.6°
C10	C9	N1	H10	120.1°	120.1°
C10	C9	N1	H11	120.1°	120.0°
C10	C9	N1	C8	62.0°	61.8°
C9	C10	C6	C7	47.6°	57.7°
C9	C10	C6	H3	75.7°	62.2°
C10	C9	N1	H8	58.3°	62.3°
C10	C9	H10	H11	119.7°	120.0°
C9	C10	H12	H13	119.1°	120.1°
C10	C6	O1	C5	125.2°	85.1°
C10	C6	O1	C7	121.2°	119.7°
C10	C6	O1	H3	121.3°	120.2°
C6	C10	C9	N1	55.0°	59.2°
C10	C6	C7	H3	123.4°	120.0°
C10	C6	C7	C8	45.9°	57.7°
C10	C6	C7	H4	166.3°	177.6°
C10	C6	C7	H5	74.4°	62.3°
C6	C10	C9	H10	175.0°	60.8°
C6	C10	C9	H11	65.2°	179.2°
C6	C10	H12	H13	119.1°	120.1°
C5	O1	C6	C7	113.5°	155.2°
O1	C5	C4	C3	179.1°	179.9°
O1	C5	C4	H2	0.9°	0.0°
C5	O1	C6	H3	3.9°	35.1°
O1	C5	C11	H14	0.4°	0.2°
C6	O1	C5	C4	8.0°	5.4°
O1	C6	C7	H3	118.0°	120.1°
O1	C6	C7	C8	164.6°	177.6°
O1	C6	C7	H4	75.0°	62.5°
O1	C6	C7	H5	44.3°	57.6°
O1	C6	C10	H12	77.2°	57.6°
O1	C6	C10	H13	42.2°	62.5°
C5	C4	C3	C2	0.1°	0.1°
C5	C4	C3	H2	180.0°	180.0°
C5	C4	C3	H1	179.9°	180.0°
C4	C5	C11	H14	179.2°	179.8°
C9	N1	C8	H8	120.2°	124.1°
C9	N1	C8	C7	60.6°	61.7°
C9	N1	C8	H6	179.1°	58.3°
C9	N1	C8	H7	59.6°	178.3°
N1	C9	H10	H11	119.7°	120.0°
N1	C9	C10	H12	175.3°	60.7°
N1	C9	C10	H13	65.3°	179.1°
F2	C1	F1	C2	123.4°	120.0°
F2	C1	F1	F3	113.3°	119.9°
F2	C1	C2	F3	120.5°	120.0°
F2	C1	C2	C3	147.1°	29.9°
N1	C8	C7	C6	51.7°	59.2°
N1	C8	C7	H6	120.3°	120.0°
N1	C8	C7	H7	120.3°	120.0°
N1	C8	C7	H4	172.1°	179.1°
N1	C8	C7	H5	68.6°	60.8°
N1	C8	H6	H7	119.1°	120.0°
C8	N1	C9	H10	177.9°	58.3°
C8	N1	C9	H11	58.1°	178.3°
C6	C7	C8	H4	120.4°	119.9°
C6	C7	C8	H5	120.3°	120.0°
C6	C7	H4	H5	118.8°	120.1°
C6	C7	C8	H6	172.0°	60.8°
C6	C7	C8	H7	68.6°	179.2°
C7	C6	C10	H12	168.0°	62.3°
C7	C6	C10	H13	72.7°	177.6°
F1	C1	C2	F3	120.3°	120.0°
F1	C1	C2	C3	93.7°	90.0°
C1	C2	C3	C4	180.0°	180.0°
C1	C2	C3	H1	0.0°	0.1°
C1	C2	C12	H15	0.3°	0.3°
C3	C2	C1	F3	26.7°	149.9°
C2	C3	C4	H1	180.0°	179.9°
C2	C3	C4	H2	179.9°	180.0°
C3	C2	C12	H15	179.7°	179.9°
C8	C7	C6	H3	77.4°	62.3°
C8	C7	H4	H5	118.9°	120.1°
C7	C8	H6	H7	119.1°	120.0°
C7	C8	N1	H8	59.6°	62.4°
H1	C3	C4	H2	0.1°	0.1°
H3	C6	C7	H4	42.9°	57.6°
H3	C6	C7	H5	162.2°	177.8°
H3	C6	C10	H12	44.6°	177.8°
H3	C6	C10	H13	164.0°	57.7°
H4	C7	C8	H6	67.6°	59.1°
H4	C7	C8	H7	51.8°	60.9°
H5	C7	C8	H6	51.7°	179.2°
H5	C7	C8	H7	171.1°	59.3°
H6	C8	N1	H8	60.7°	177.6°
H7	C8	N1	H8	179.9°	57.7°
H8	N1	C9	H10	61.8°	177.6°
H8	N1	C9	H11	178.4°	57.6°
H10	C9	C10	H12	64.7°	179.2°
H10	C9	C10	H13	54.7°	59.0°
H11	C9	C10	H12	55.1°	59.2°
H11	C9	C10	H13	174.6°	60.9°
H14	C11	C12	H15	0.8°	0.5°

Release date:	2021-04-07
Definition date:	2021-02-02
Last modified:	2021-04-02
Release status:	REL
Processing site:	PDBE
Derived from:	7NDV