VCQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.54Å	1.50Å
C6	C7	sing	1.55Å	1.54Å
C5	C4	sing	1.54Å	1.53Å
O1	C1	doub	1.21Å	1.24Å
C7	C3	sing	1.55Å	1.56Å
C3	C4	sing	1.54Å	1.54Å
C3	C2	sing	1.53Å	1.50Å
C1	O2	sing	1.34Å	1.24Å
C1	C2	sing	1.51Å	1.55Å
C2	O3	sing	1.43Å	1.41Å
C2	C8	sing	1.51Å	1.53Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C8	C13	sing	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.37Å	Aromatic
C12	C11	sing	1.38Å	1.37Å	Aromatic
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C3	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
O2	H16	sing	0.97Å	0.95Å
O3	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C7	105.5°	104.2°
C6	C5	C4	103.0°	106.6°
C6	C5	H5	111.1°	110.1°
C6	C5	H4	111.1°	110.1°
C5	C6	H6	110.5°	110.4°
C5	C6	H7	110.5°	110.5°
C6	C7	C3	108.0°	102.7°
C7	C6	H6	110.4°	110.5°
C7	C6	H7	110.5°	110.5°
C6	C7	H9	109.8°	110.7°
C6	C7	H8	109.8°	110.8°
C5	C4	C3	104.7°	106.6°
C5	C4	H2	110.6°	110.0°
C5	C4	H3	110.7°	110.0°
C4	C5	H5	111.1°	110.0°
C4	C5	H4	111.1°	110.0°
O1	C1	O2	124.2°	120.0°
O1	C1	C2	118.2°	120.0°
C7	C3	C4	96.1°	104.2°
C7	C3	C2	113.1°	110.5°
C7	C3	H1	107.3°	110.6°
C3	C7	H9	109.8°	110.7°
C3	C7	H8	109.8°	110.8°
C4	C3	C2	123.5°	110.5°
C4	C3	H1	107.5°	110.5°
C3	C4	H2	110.7°	110.1°
C3	C4	H3	110.6°	110.1°
C3	C2	C1	104.7°	109.5°
C3	C2	O3	108.6°	109.5°
C3	C2	C8	115.2°	109.5°
C2	C3	H1	108.0°	110.4°
O2	C1	C2	117.6°	120.0°
C1	O2	H16	109.5°	117.0°
C1	C2	O3	108.5°	109.5°
C1	C2	C8	111.8°	109.5°
O3	C2	C8	107.7°	109.4°
C2	O3	H10	109.5°	114.0°
C2	C8	C9	121.5°	120.0°
C2	C8	C13	120.5°	120.0°
C9	C8	C13	117.8°	120.0°
C8	C9	C10	121.0°	120.0°
C8	C9	H11	119.5°	120.0°
C8	C13	C12	121.3°	120.0°
C8	C13	H15	119.4°	120.0°
C9	C10	C11	120.1°	120.0°
C9	C10	H12	120.0°	120.0°
C10	C9	H11	119.5°	120.0°
C13	C12	C11	120.0°	120.0°
C13	C12	H14	120.0°	120.1°
C12	C13	H15	119.4°	120.0°
C10	C11	C12	119.8°	119.9°
C11	C10	H12	119.9°	120.0°
C10	C11	H13	120.1°	120.0°
C12	C11	H13	120.1°	120.1°
C11	C12	H14	120.0°	119.9°
H2	C4	H3	109.5°	110.0°
H5	C5	H4	109.5°	110.0°
H6	C6	H7	109.5°	110.6°
H9	C7	H8	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C7	H6	119.4°	118.6°
C5	C6	C7	H7	119.4°	118.7°
C6	C5	C4	H5	118.9°	119.3°
C6	C5	C4	H4	119.0°	119.3°
C5	C6	C7	C3	10.3°	38.0°
C6	C5	C4	C3	43.0°	0.0°
C6	C5	C4	H2	162.2°	119.3°
C6	C5	C4	H3	76.2°	119.3°
C6	C5	H5	H4	123.0°	121.5°
C5	C6	H6	H7	121.9°	122.6°
C5	C6	C7	H9	109.5°	156.3°
C5	C6	C7	H8	130.1°	80.3°
C7	C6	C5	C4	19.1°	23.7°
C6	C7	C3	H9	119.8°	118.2°
C6	C7	C3	H8	119.8°	118.3°
C6	C7	C3	C4	34.5°	38.0°
C6	C7	C3	C2	165.0°	156.6°
C6	C7	C3	H1	76.1°	80.8°
C7	C6	C5	H5	99.8°	95.6°
C7	C6	C5	H4	138.1°	142.9°
C7	C6	H6	H7	121.8°	122.7°
C6	C7	H9	H8	120.7°	123.4°
C5	C4	C3	C7	46.6°	23.6°
C5	C4	C3	H2	119.2°	119.3°
C5	C4	C3	H3	119.2°	119.3°
C5	C4	C3	C2	169.6°	142.3°
C5	C4	C3	H1	63.7°	95.2°
C5	C4	H2	H3	122.2°	121.4°
C4	C5	H5	H4	123.0°	121.4°
C4	C5	C6	H6	100.2°	142.3°
C4	C5	C6	H7	138.5°	95.0°
O1	C1	C2	C3	61.8°	125.8°
O1	C1	O2	C2	179.5°	179.8°
O1	C1	C2	O3	177.6°	5.8°
O1	C1	C2	C8	63.7°	114.2°
O1	C1	O2	H16	0.0°	0.2°
C7	C3	C4	C2	123.0°	118.7°
C7	C3	C4	H1	110.3°	118.8°
C7	C3	C2	H1	118.5°	122.7°
C7	C3	C2	C1	81.9°	65.9°
C7	C3	C2	O3	33.9°	54.1°
C7	C3	C2	C8	154.9°	174.1°
C7	C3	C4	H2	165.9°	95.6°
C7	C3	C4	H3	72.6°	142.9°
C3	C7	C6	H6	129.7°	156.6°
C3	C7	C6	H7	109.1°	80.7°
C3	C7	H9	H8	120.7°	123.4°
C4	C3	C2	H1	126.5°	122.5°
C4	C3	C2	C1	163.2°	179.4°
C4	C3	C2	O3	81.0°	60.6°
C4	C3	C2	C8	39.9°	59.3°
C3	C4	H2	H3	122.2°	121.4°
C3	C4	C5	H5	75.9°	119.3°
C3	C4	C5	H4	162.0°	119.3°
C4	C3	C7	H9	85.3°	156.2°
C4	C3	C7	H8	154.2°	80.3°
C3	C2	C1	O2	117.8°	54.0°
C3	C2	C1	O3	115.8°	120.0°
C3	C2	C1	C8	125.5°	120.0°
C3	C2	O3	C8	125.4°	120.0°
C3	C2	C8	C9	125.3°	124.6°
C3	C2	C8	C13	59.9°	56.0°
C2	C3	C4	H2	71.2°	23.0°
C2	C3	C4	H3	50.4°	98.4°
C2	C3	C7	H9	45.2°	85.1°
C2	C3	C7	H8	75.2°	38.3°
C3	C2	O3	H10	180.0°	60.0°
O2	C1	C2	O3	2.0°	174.0°
O2	C1	C2	C8	116.8°	66.0°
C1	C2	O3	C8	121.3°	120.0°
C1	C2	C8	C9	5.9°	115.4°
C1	C2	C8	C13	179.3°	64.0°
C1	C2	C3	H1	36.7°	56.9°
C2	C1	O2	H16	179.5°	180.0°
C1	C2	O3	H10	66.7°	180.0°
O3	C2	C8	C9	113.3°	4.6°
O3	C2	C8	C13	61.5°	176.0°
O3	C2	C3	H1	152.4°	176.9°
C2	C8	C9	C13	174.9°	179.4°
C2	C8	C9	C10	177.0°	180.0°
C2	C8	C13	C12	177.0°	179.7°
C2	C8	C13	H15	3.0°	0.4°
C8	C2	C3	H1	86.6°	63.2°
C2	C8	C9	H11	3.0°	0.0°
C8	C2	O3	H10	54.6°	60.0°
C8	C9	C10	H11	180.0°	179.9°
C9	C8	C13	C12	2.1°	0.3°
C8	C9	C10	C11	1.5°	0.5°
C8	C9	C10	H12	178.5°	179.7°
C9	C8	C13	H15	177.9°	179.8°
C13	C8	C9	C10	2.1°	0.6°
C8	C13	C12	H15	180.0°	179.9°
C8	C13	C12	C11	1.5°	0.0°
C8	C13	C12	H14	178.5°	180.0°
C13	C8	C9	H11	178.0°	179.4°
C9	C10	C11	H12	180.0°	179.8°
C9	C10	C11	C12	0.8°	0.2°
C9	C10	C11	H13	179.2°	179.7°
C13	C12	C11	C10	0.9°	0.0°
C13	C12	C11	H14	180.0°	180.0°
C13	C12	C11	H13	179.1°	179.9°
C10	C11	C12	H13	180.0°	179.9°
C10	C11	C12	H14	179.1°	180.0°
C11	C10	C9	H11	178.5°	179.4°
C12	C11	C10	H12	179.2°	180.0°
C11	C12	C13	H15	178.5°	180.0°
H12	C10	C11	H13	0.8°	0.1°
H12	C10	C9	H11	1.5°	0.4°
H13	C11	C12	H14	0.9°	0.1°
H14	C12	C13	H15	1.5°	0.0°
H1	C3	C4	H2	55.6°	145.5°
H1	C3	C4	H3	177.1°	24.1°
H1	C3	C7	H9	164.2°	37.5°
H1	C3	C7	H8	43.7°	161.0°
H2	C4	C5	H5	43.3°	0.0°
H2	C4	C5	H4	78.8°	121.4°
H3	C4	C5	H5	164.8°	121.4°
H3	C4	C5	H4	42.7°	0.0°
H5	C5	C6	H6	140.9°	23.0°
H5	C5	C6	H7	19.6°	145.7°
H4	C5	C6	H6	18.8°	98.4°
H4	C5	C6	H7	102.5°	24.2°
H6	C6	C7	H9	9.9°	85.1°
H6	C6	C7	H8	110.6°	38.3°
H7	C6	C7	H9	131.2°	37.6°
H7	C6	C7	H8	10.7°	161.0°

Release date:	2022-11-02
Definition date:	2021-05-05
Last modified:	2022-10-28
Release status:	REL
Processing site:	PDBE
Derived from:	7OF8