SYU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	O01	sing	1.43Å	1.42Å
C13	C02	sing	1.51Å	1.50Å
C02	N01	sing	1.39Å	1.34Å
C02	C03	doub	1.33Å	1.40Å
F13	C12	sing	1.40Å	1.37Å
N01	C05	sing	1.35Å	1.29Å
C09	C08	doub	1.38Å	1.40Å	Aromatic
C09	C04	sing	1.38Å	1.41Å	Aromatic
F14	C12	sing	1.40Å	1.36Å
C08	C07	sing	1.38Å	1.40Å	Aromatic
C03	N02	sing	1.39Å	1.57Å
C05	S02	doub	1.71Å	1.58Å
C05	N02	sing	1.35Å	1.42Å
C12	C04	sing	1.51Å	1.55Å
C12	F15	sing	1.40Å	1.37Å
C04	C10	doub	1.38Å	1.39Å	Aromatic
N02	C01	sing	1.46Å	1.46Å
C07	C01	sing	1.51Å	1.54Å
C07	C06	doub	1.38Å	1.41Å	Aromatic
C10	C06	sing	1.38Å	1.40Å	Aromatic
C06	C11	sing	1.51Å	1.56Å
F03	C11	sing	1.40Å	1.38Å
C11	F02	sing	1.40Å	1.38Å
C11	F01	sing	1.40Å	1.36Å
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.08Å	1.08Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
O01	H6	sing	0.97Å	0.95Å
C03	H7	sing	1.08Å	1.08Å
C08	H9	sing	1.08Å	1.08Å
C09	H10	sing	1.08Å	1.08Å
N01	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C13	C02	96.8°	109.5°
O01	C13	H1	112.6°	109.4°
O01	C13	H2	112.5°	109.4°
C13	O01	H6	109.5°	114.0°
C13	C02	N01	115.0°	126.0°
C13	C02	C03	139.7°	126.1°
C02	C13	H1	112.6°	109.5°
C02	C13	H2	112.5°	109.5°
N01	C02	C03	105.2°	107.9°
C02	N01	C05	119.2°	108.1°
C02	N01	H11	120.4°	126.0°
C02	C03	N02	105.6°	108.0°
C02	C03	H7	127.2°	126.1°
F13	C12	F14	108.7°	109.5°
F13	C12	C04	111.2°	109.5°
F13	C12	F15	109.7°	109.4°
N01	C05	S02	119.6°	126.0°
N01	C05	N02	106.8°	108.1°
C05	N01	H11	120.4°	125.9°
C08	C09	C04	120.5°	120.0°
C09	C08	C07	120.3°	120.0°
C09	C08	H9	119.8°	120.0°
C08	C09	H10	119.7°	120.0°
C09	C04	C12	123.0°	120.0°
C09	C04	C10	118.5°	120.0°
C04	C09	H10	119.8°	120.0°
F14	C12	C04	108.8°	109.5°
F14	C12	F15	105.1°	109.5°
C08	C07	C01	123.0°	120.0°
C08	C07	C06	119.6°	120.0°
C07	C08	H9	119.8°	120.0°
C03	N02	C05	103.2°	108.0°
C03	N02	C01	134.3°	126.0°
N02	C03	H7	127.2°	126.0°
S02	C05	N02	133.5°	125.9°
C05	N02	C01	122.5°	126.0°
C04	C12	F15	113.1°	109.4°
C12	C04	C10	118.4°	120.0°
C04	C10	C06	122.2°	120.0°
C04	C10	H3	118.9°	120.0°
N02	C01	C07	121.3°	109.5°
N02	C01	H4	106.4°	109.5°
N02	C01	H5	106.4°	109.5°
C01	C07	C06	117.5°	120.0°
C07	C01	H4	106.5°	109.5°
C07	C01	H5	106.4°	109.5°
C07	C06	C10	118.8°	120.0°
C07	C06	C11	125.2°	120.0°
C10	C06	C11	116.0°	120.0°
C06	C10	H3	118.9°	119.9°
C06	C11	F03	116.8°	109.5°
C06	C11	F02	108.9°	109.4°
C06	C11	F01	108.5°	109.5°
F03	C11	F02	108.2°	109.4°
F03	C11	F01	106.0°	109.5°
F02	C11	F01	108.1°	109.5°
H1	C13	H2	109.5°	109.4°
H4	C01	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C13	C02	H1	117.9°	120.0°
O01	C13	C02	H2	117.9°	120.0°
O01	C13	C02	N01	37.6°	65.0°
O01	C13	C02	C03	138.1°	115.0°
O01	C13	H1	H2	126.0°	119.9°
C13	C02	N01	C03	177.1°	179.9°
C13	C02	N01	C05	179.1°	180.0°
C13	C02	C03	N02	178.1°	180.0°
C02	C13	H1	H2	126.0°	120.1°
C02	C13	O01	H6	180.0°	180.0°
C13	C02	C03	H7	1.9°	0.1°
C13	C02	N01	H11	0.9°	0.2°
C02	N01	C05	H11	180.0°	179.8°
N01	C02	C03	N02	2.1°	0.0°
C02	N01	C05	S02	176.2°	179.7°
C02	N01	C05	N02	0.7°	0.1°
N01	C02	C13	H1	155.5°	175.0°
N01	C02	C13	H2	80.3°	55.0°
N01	C02	C03	H7	177.9°	180.0°
C03	C02	N01	C05	1.9°	0.1°
C02	C03	N02	H7	180.0°	180.0°
C02	C03	N02	C05	1.8°	0.0°
C02	C03	N02	C01	179.5°	180.0°
C03	C02	C13	H1	20.3°	4.9°
C03	C02	C13	H2	104.0°	124.9°
C03	C02	N01	H11	178.1°	179.8°
F13	C12	C04	C09	92.8°	29.9°
F13	C12	F14	C04	121.2°	120.1°
F13	C12	F14	F15	117.4°	119.9°
F13	C12	C04	F15	124.0°	119.9°
F13	C12	C04	C10	87.4°	150.0°
N01	C05	N02	C03	0.7°	0.0°
N01	C05	S02	N02	175.9°	179.6°
N01	C05	N02	C01	179.6°	180.0°
C08	C09	C04	H10	180.0°	179.2°
C09	C08	C07	H9	180.0°	179.4°
C08	C09	C04	C12	179.7°	179.4°
C08	C09	C04	C10	0.1°	0.5°
C09	C08	C07	C01	180.0°	179.4°
C09	C08	C07	C06	0.2°	0.5°
C09	C04	C12	F14	26.9°	150.0°
C04	C09	C08	C07	0.1°	0.8°
C09	C04	C12	C10	179.8°	179.9°
C09	C04	C12	F15	143.2°	90.0°
C09	C04	C10	C06	0.2°	0.1°
C09	C04	C10	H3	179.8°	179.8°
C04	C09	C08	H9	179.9°	179.8°
F14	C12	C04	F15	116.3°	120.0°
F14	C12	C04	C10	152.9°	29.9°
C08	C07	C01	N02	9.7°	5.9°
C08	C07	C01	C06	179.8°	180.0°
C08	C07	C06	C10	0.5°	0.1°
C08	C07	C06	C11	179.9°	180.0°
C08	C07	C01	H4	112.0°	114.1°
C08	C07	C01	H5	131.3°	125.9°
C07	C08	C09	H10	179.9°	180.0°
C03	N02	C05	S02	177.1°	179.7°
C03	N02	C05	C01	178.9°	180.0°
C03	N02	C01	C07	34.1°	85.1°
C03	N02	C01	H4	155.8°	154.8°
C03	N02	C01	H5	87.6°	34.9°
S02	C05	N02	C01	4.1°	0.4°
S02	C05	N01	H11	3.8°	0.1°
C05	N02	C01	C07	147.4°	94.9°
C05	N02	C01	H4	25.8°	25.1°
C05	N02	C01	H5	90.9°	145.1°
C05	N02	C03	H7	178.2°	180.0°
N02	C05	N01	H11	179.3°	179.8°
C12	C04	C10	C06	180.0°	180.0°
C12	C04	C10	H3	0.0°	0.3°
C12	C04	C09	H10	0.3°	0.2°
F15	C12	C04	C10	36.6°	90.1°
C04	C10	C06	C07	0.5°	0.4°
C04	C10	C06	H3	180.0°	179.7°
C04	C10	C06	C11	180.0°	179.7°
C10	C04	C09	H10	179.9°	179.7°
N02	C01	C07	H4	121.7°	120.0°
N02	C01	C07	H5	121.6°	120.0°
N02	C01	C07	C06	170.5°	174.1°
N02	C01	H4	H5	114.7°	120.0°
C01	N02	C03	H7	0.5°	0.0°
C01	C07	C06	C10	179.7°	179.9°
C01	C07	C06	C11	0.2°	0.0°
C07	C01	H4	H5	114.7°	120.0°
C01	C07	C08	H9	0.0°	0.0°
C07	C06	C10	C11	179.5°	179.9°
C07	C06	C11	F03	27.1°	56.0°
C07	C06	C11	F02	149.9°	175.9°
C07	C06	C11	F01	92.6°	64.1°
C07	C06	C10	H3	179.5°	179.9°
C06	C07	C01	H4	67.9°	65.9°
C06	C07	C01	H5	48.9°	54.0°
C06	C07	C08	H9	179.8°	179.9°
C10	C06	C11	F03	153.5°	123.9°
C10	C06	C11	F02	30.6°	4.0°
C10	C06	C11	F01	86.9°	116.0°
C06	C11	F03	F02	123.2°	119.9°
C06	C11	F03	F01	121.0°	120.1°
C06	C11	F02	F01	117.7°	120.1°
C11	C06	C10	H3	0.0°	0.0°
F03	C11	F02	F01	114.4°	120.0°
H1	C13	O01	H6	62.1°	60.0°
H2	C13	O01	H6	62.1°	59.9°
H9	C08	C09	H10	0.1°	0.6°

Release date:	2024-07-10
Definition date:	2022-12-20
Last modified:	2024-07-05
Release status:	REL
Processing site:	PDBE
Derived from:	8C0S