SQ5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C6	sing	1.53Å	1.51Å
C7	C8	sing	1.53Å	1.51Å
C6	C5	sing	1.53Å	1.53Å
C8	C9	sing	1.53Å	1.53Å
C5	C4	sing	1.53Å	1.53Å
C9	C4	sing	1.53Å	1.53Å
C4	C3	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.52Å
O2	C10	doub	1.21Å	1.21Å
C2	C10	sing	1.52Å	1.52Å
C2	N1	sing	1.47Å	1.46Å
C10	N2	sing	1.35Å	1.39Å
N1	C1	sing	1.34Å	1.34Å
N2	C1	sing	1.34Å	1.42Å
N2	C11	sing	1.40Å	1.44Å
C1	O1	doub	1.22Å	1.21Å
C12	C11	doub	1.39Å	1.39Å	Aromatic
C12	N3	sing	1.32Å	1.34Å	Aromatic
C11	C15	sing	1.39Å	1.38Å	Aromatic
N3	C13	doub	1.32Å	1.33Å	Aromatic
C15	C14	doub	1.39Å	1.37Å	Aromatic
C13	C14	sing	1.39Å	1.38Å	Aromatic
C14	F1	sing	1.35Å	1.36Å
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
N1	H14	sing	0.97Å	1.00Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.08Å	1.08Å
C2	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C7	C8	109.5°	109.5°
C7	C6	C5	110.8°	109.4°
C7	C6	H4	109.2°	109.5°
C7	C6	H5	109.2°	109.5°
C6	C7	H6	109.5°	109.5°
C6	C7	H7	109.5°	109.5°
C7	C8	C9	110.6°	109.5°
C8	C7	H6	109.5°	109.5°
C8	C7	H7	109.4°	109.5°
C7	C8	H8	109.2°	109.5°
C7	C8	H9	109.2°	109.5°
C6	C5	C4	113.2°	109.5°
C6	C5	H2	108.5°	109.4°
C6	C5	H3	108.5°	109.5°
C5	C6	H4	109.1°	109.5°
C5	C6	H5	109.1°	109.4°
C8	C9	C4	113.1°	109.5°
C9	C8	H8	109.2°	109.4°
C9	C8	H9	109.2°	109.5°
C8	C9	H10	108.6°	109.5°
C8	C9	H11	108.5°	109.5°
C5	C4	C9	111.1°	109.5°
C5	C4	C3	109.9°	109.5°
C5	C4	H1	108.5°	109.4°
C4	C5	H2	108.5°	109.5°
C4	C5	H3	108.5°	109.5°
C9	C4	C3	110.2°	109.5°
C9	C4	H1	108.5°	109.5°
C4	C9	H10	108.6°	109.5°
C4	C9	H11	108.6°	109.4°
C4	C3	C2	114.0°	109.5°
C3	C4	H1	108.5°	109.4°
C4	C3	H15	108.3°	109.4°
C4	C3	H16	108.3°	109.5°
C3	C2	C10	108.5°	110.6°
C3	C2	N1	109.3°	110.6°
C2	C3	H15	108.4°	109.5°
C2	C3	H16	108.3°	109.5°
C3	C2	H18	112.0°	110.5°
O2	C10	C2	126.4°	127.2°
O2	C10	N2	125.7°	127.1°
C10	C2	N1	101.0°	103.6°
C2	C10	N2	107.9°	105.7°
C10	C2	H18	112.2°	110.5°
C2	N1	C1	113.1°	106.6°
C2	N1	H14	123.5°	126.7°
N1	C2	H18	113.1°	110.7°
C10	N2	C1	109.3°	111.6°
C10	N2	C11	125.5°	124.2°
N1	C1	N2	108.4°	112.5°
N1	C1	O1	126.5°	123.7°
C1	N1	H14	123.4°	126.7°
C1	N2	C11	125.2°	124.2°
N2	C1	O1	125.1°	123.8°
N2	C11	C12	120.6°	120.5°
N2	C11	C15	120.7°	120.5°
C11	C12	N3	122.5°	120.7°
C12	C11	C15	118.8°	119.0°
C11	C12	H12	118.8°	119.6°
C12	N3	C13	118.7°	121.8°
N3	C12	H12	118.7°	119.7°
C11	C15	C14	117.7°	118.4°
C11	C15	H17	121.2°	120.8°
N3	C13	C14	121.2°	120.9°
N3	C13	H13	119.4°	119.5°
C15	C14	C13	121.2°	119.2°
C15	C14	F1	119.3°	120.4°
C14	C15	H17	121.2°	120.8°
C13	C14	F1	119.5°	120.4°
C14	C13	H13	119.4°	119.6°
H2	C5	H3	109.5°	109.4°
H4	C6	H5	109.4°	109.5°
H6	C7	H7	109.4°	109.4°
H8	C8	H9	109.5°	109.5°
H10	C9	H11	109.4°	109.5°
H15	C3	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C7	C8	H6	120.0°	120.1°
C6	C7	C8	H7	120.0°	120.0°
C7	C6	C5	H4	120.2°	120.0°
C7	C6	C5	H5	120.2°	120.0°
C6	C7	C8	C9	59.8°	60.0°
C7	C6	C5	C4	54.8°	60.0°
C7	C6	C5	H2	175.4°	60.0°
C7	C6	C5	H3	65.7°	180.0°
C7	C6	H4	H5	119.4°	120.1°
C6	C7	H6	H7	120.0°	120.0°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	H9	60.3°	60.0°
C8	C7	C6	C5	59.5°	60.0°
C7	C8	C9	H8	120.2°	120.0°
C7	C8	C9	H9	120.2°	120.0°
C7	C8	C9	C4	55.6°	60.0°
C8	C7	C6	H4	60.7°	180.0°
C8	C7	C6	H5	179.7°	59.9°
C8	C7	H6	H7	119.9°	120.0°
C7	C8	H8	H9	119.5°	120.0°
C7	C8	C9	H10	65.0°	180.0°
C7	C8	C9	H11	176.1°	60.0°
C6	C5	C4	H2	120.6°	119.9°
C6	C5	C4	H3	120.5°	120.1°
C6	C5	C4	C9	48.9°	60.0°
C6	C5	C4	C3	171.1°	180.0°
C6	C5	C4	H1	70.3°	60.1°
C6	C5	H2	H3	118.3°	120.0°
C5	C6	H4	H5	119.4°	120.0°
C5	C6	C7	H6	60.6°	60.0°
C5	C6	C7	H7	179.5°	180.0°
C8	C9	C4	C5	49.3°	60.0°
C8	C9	C4	H10	120.6°	120.0°
C8	C9	C4	H11	120.5°	120.0°
C8	C9	C4	C3	171.3°	180.0°
C8	C9	C4	H1	70.0°	60.0°
C9	C8	C7	H6	60.2°	60.0°
C9	C8	C7	H7	179.9°	180.0°
C9	C8	H8	H9	119.5°	120.0°
C8	C9	H10	H11	118.3°	120.0°
C5	C4	C9	C3	122.0°	120.0°
C5	C4	C9	H1	119.3°	120.0°
C5	C4	C3	H1	118.5°	119.9°
C5	C4	C3	C2	177.8°	65.6°
C4	C5	H2	H3	118.3°	120.0°
C4	C5	C6	H4	65.4°	179.9°
C4	C5	C6	H5	175.0°	60.0°
C5	C4	C9	H10	71.3°	180.0°
C5	C4	C9	H11	169.8°	60.0°
C5	C4	C3	H15	61.5°	54.4°
C5	C4	C3	H16	57.1°	174.3°
C9	C4	C3	H1	118.7°	120.0°
C9	C4	C3	C2	55.0°	174.3°
C9	C4	C5	H2	169.5°	60.0°
C9	C4	C5	H3	71.6°	180.0°
C4	C9	C8	H8	175.7°	180.0°
C4	C9	C8	H9	64.6°	60.1°
C4	C9	H10	H11	118.4°	120.0°
C9	C4	C3	H15	175.7°	65.7°
C9	C4	C3	H16	65.6°	54.3°
C4	C3	C2	H15	120.7°	120.0°
C4	C3	C2	H16	120.7°	120.0°
C4	C3	C2	C10	87.9°	177.3°
C4	C3	C2	N1	162.7°	68.5°
C3	C4	C5	H2	68.3°	60.1°
C3	C4	C5	H3	50.6°	59.9°
C3	C4	C9	H10	50.8°	60.0°
C3	C4	C9	H11	68.1°	60.0°
C4	C3	H15	H16	117.9°	120.0°
C4	C3	C2	H18	36.5°	54.6°
C3	C2	C10	O2	60.3°	61.2°
C3	C2	C10	N1	114.9°	118.6°
C3	C2	C10	H18	124.3°	122.8°
C3	C2	N1	H18	125.6°	122.9°
C3	C2	C10	N2	120.4°	118.6°
C3	C2	N1	C1	118.1°	118.5°
C2	C3	C4	H1	63.6°	54.3°
C3	C2	N1	H14	61.9°	61.4°
C2	C3	H15	H16	117.9°	120.0°
O2	C10	C2	N2	179.3°	179.7°
O2	C10	C2	N1	175.3°	179.8°
O2	C10	N2	C1	175.3°	179.7°
O2	C10	N2	C11	4.3°	0.3°
O2	C10	C2	H18	64.0°	61.6°
C10	C2	N1	H18	120.1°	118.5°
C10	C2	N1	C1	3.8°	0.1°
C2	C10	N2	C1	5.5°	0.0°
C2	C10	N2	C11	175.0°	180.0°
C10	C2	N1	H14	176.2°	180.0°
C10	C2	C3	H15	32.8°	57.3°
C10	C2	C3	H16	151.5°	62.7°
N1	C2	C10	N2	5.5°	0.0°
C2	N1	C1	H14	180.0°	179.9°
C2	N1	C1	N2	0.7°	0.1°
C2	N1	C1	O1	179.1°	180.0°
N1	C2	C3	H15	76.6°	171.5°
N1	C2	C3	H16	42.1°	51.5°
C10	N2	C1	N1	3.1°	0.1°
C10	N2	C1	C11	179.6°	180.0°
C10	N2	C1	O1	177.1°	180.0°
C10	N2	C11	C12	77.5°	6.4°
C10	N2	C11	C15	102.0°	173.7°
N2	C10	C2	H18	115.3°	118.7°
N1	C1	N2	O1	179.8°	179.9°
N1	C1	N2	C11	177.3°	179.9°
C1	N1	C2	H18	116.3°	118.6°
C1	N2	C11	C12	102.0°	173.6°
C1	N2	C11	C15	78.5°	6.3°
N2	C1	N1	H14	179.3°	180.0°
C11	N2	C1	O1	2.5°	0.0°
N2	C11	C12	C15	179.5°	180.0°
N2	C11	C12	N3	179.9°	179.7°
N2	C11	C15	C14	179.9°	180.0°
N2	C11	C12	H12	0.1°	0.0°
N2	C11	C15	H17	0.1°	0.1°
O1	C1	N1	H14	0.9°	0.1°
C11	C12	N3	H12	180.0°	179.7°
C11	C12	N3	C13	0.6°	0.2°
C12	C11	C15	C14	0.4°	0.1°
C12	C11	C15	H17	179.6°	179.9°
N3	C12	C11	C15	0.6°	0.3°
C12	N3	C13	C14	0.6°	0.0°
C12	N3	C13	H13	179.4°	180.0°
C11	C15	C14	H17	180.0°	179.9°
C11	C15	C14	C13	0.4°	0.2°
C11	C15	C14	F1	180.0°	180.0°
C15	C11	C12	H12	179.5°	180.0°
N3	C13	C14	C15	0.4°	0.3°
N3	C13	C14	H13	180.0°	179.9°
N3	C13	C14	F1	180.0°	180.0°
C13	N3	C12	H12	179.4°	180.0°
C15	C14	C13	F1	179.6°	179.8°
C15	C14	C13	H13	179.6°	179.8°
C13	C14	C15	H17	179.6°	179.7°
F1	C14	C13	H13	0.0°	0.0°
F1	C14	C15	H17	0.0°	0.1°
H1	C4	C5	H2	50.2°	180.0°
H1	C4	C5	H3	169.1°	60.0°
H1	C4	C9	H10	169.5°	60.0°
H1	C4	C9	H11	50.6°	180.0°
H1	C4	C3	H15	57.1°	174.3°
H1	C4	C3	H16	175.7°	65.8°
H2	C5	C6	H4	55.2°	60.0°
H2	C5	C6	H5	64.4°	180.0°
H3	C5	C6	H4	174.0°	60.0°
H3	C5	C6	H5	54.5°	60.1°
H4	C6	C7	H6	179.3°	60.0°
H4	C6	C7	H7	59.3°	60.0°
H5	C6	C7	H6	59.7°	180.0°
H5	C6	C7	H7	60.3°	60.0°
H6	C7	C8	H8	60.0°	59.9°
H6	C7	C8	H9	179.6°	179.9°
H7	C7	C8	H8	59.9°	60.0°
H7	C7	C8	H9	59.7°	60.0°
H8	C8	C9	H10	55.2°	60.0°
H8	C8	C9	H11	63.7°	60.0°
H9	C8	C9	H10	174.8°	60.0°
H9	C8	C9	H11	55.9°	180.0°
H14	N1	C2	H18	63.7°	61.5°
H15	C3	C2	H18	157.2°	65.4°
H16	C3	C2	H18	84.1°	174.6°

Release date:	2022-02-23
Definition date:	2020-11-27
Last modified:	2022-02-18
Release status:	REL
Processing site:	PDBE
Derived from:	7B2U