LY5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C15	sing	1.40Å	1.30Å
C15	F2	sing	1.40Å	1.33Å
C15	C16	sing	1.54Å	1.54Å
C15	C14	sing	1.55Å	1.53Å
C16	N2	sing	1.47Å	1.48Å
C14	C12	sing	1.55Å	1.52Å
N2	C12	sing	1.48Å	1.48Å
N2	C11	sing	1.47Å	1.46Å
C5	C2	sing	1.53Å	1.53Å
C5	C6	sing	1.53Å	1.54Å
C5	C4	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.54Å
C7	C6	sing	1.53Å	1.54Å
C7	C11	sing	1.53Å	1.53Å
C7	C8	sing	1.53Å	1.53Å
C12	C13	sing	1.51Å	1.53Å
C9	C4	sing	1.53Å	1.55Å
C9	C8	sing	1.53Å	1.54Å
C4	C3	sing	1.53Å	1.52Å
O1	C10	doub	1.21Å	1.28Å
O4	C13	doub	1.21Å	1.23Å
C13	O3	sing	1.34Å	1.23Å
C1	C10	sing	1.51Å	1.50Å
C1	N1	sing	1.47Å	1.50Å
C10	O2	sing	1.34Å	1.24Å
C3	N1	sing	1.47Å	1.50Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
N1	HN1	sing	1.01Å	1.00Å
C1	H1	sing	1.09Å	1.10Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C15	F2	102.0°	110.7°
F1	C15	C16	111.6°	110.7°
F1	C15	C14	113.8°	110.9°
F2	C15	C16	110.4°	110.7°
F2	C15	C14	114.6°	110.7°
C16	C15	C14	104.6°	103.0°
C15	C16	N2	106.2°	107.2°
C15	C16	H161	110.3°	109.9°
C15	C16	H162	110.3°	109.9°
C15	C14	C12	100.7°	101.7°
C15	C14	H141	111.6°	110.9°
C15	C14	H142	111.6°	111.0°
C16	N2	C12	106.7°	108.5°
C16	N2	C11	113.9°	111.0°
N2	C16	H161	110.3°	109.9°
N2	C16	H162	110.3°	109.9°
C14	C12	N2	103.8°	104.8°
C14	C12	C13	117.6°	110.4°
C12	C14	H141	111.6°	111.0°
C12	C14	H142	111.6°	111.1°
C14	C12	H12	107.6°	110.4°
C12	N2	C11	107.1°	111.0°
N2	C12	C13	111.8°	110.4°
N2	C12	H12	108.2°	110.5°
N2	C11	C7	111.7°	109.4°
N2	C11	H111	108.9°	109.5°
N2	C11	H112	108.9°	109.5°
C2	C5	C6	113.2°	109.1°
C2	C5	C4	110.3°	108.9°
C5	C2	C1	114.4°	109.2°
C2	C5	H5	108.6°	109.6°
C5	C2	H21	108.2°	109.6°
C5	C2	H22	108.2°	109.6°
C6	C5	C4	107.6°	109.5°
C5	C6	C7	112.2°	109.6°
C5	C6	H61	108.8°	109.4°
C5	C6	H62	108.8°	109.5°
C6	C5	H5	108.5°	109.6°
C5	C4	C9	110.9°	109.8°
C5	C4	C3	112.8°	109.3°
C5	C4	H4	106.5°	109.2°
C4	C5	H5	108.6°	110.1°
C2	C1	C10	110.9°	109.5°
C2	C1	N1	111.3°	109.6°
C2	C1	H1	108.8°	109.4°
C1	C2	H21	108.2°	109.5°
C1	C2	H22	108.2°	109.5°
C6	C7	C11	113.9°	109.5°
C6	C7	C8	108.7°	109.4°
C6	C7	H7	110.1°	109.5°
C7	C6	H61	108.8°	109.5°
C7	C6	H62	108.8°	109.5°
C11	C7	C8	103.4°	109.5°
C7	C11	H111	108.9°	109.5°
C7	C11	H112	108.9°	109.4°
C11	C7	H7	110.3°	109.5°
C7	C8	C9	108.9°	109.4°
C8	C7	H7	110.2°	109.5°
C7	C8	H81	109.6°	109.5°
C7	C8	H82	109.6°	109.5°
C12	C13	O4	122.5°	120.0°
C12	C13	O3	120.0°	120.0°
C13	C12	H12	107.5°	110.3°
C4	C9	C8	110.9°	109.6°
C9	C4	C3	113.2°	109.8°
C4	C9	H91	109.1°	109.5°
C4	C9	H92	109.1°	109.4°
C9	C4	H4	106.2°	109.4°
C9	C8	H81	109.6°	109.5°
C9	C8	H82	109.6°	109.5°
C8	C9	H91	109.1°	109.4°
C8	C9	H92	109.1°	109.5°
C4	C3	N1	109.4°	109.5°
C3	C4	H4	106.6°	109.4°
C4	C3	H31	109.5°	109.5°
C4	C3	H32	109.5°	109.5°
O1	C10	C1	117.2°	120.0°
O1	C10	O2	122.2°	120.1°
O4	C13	O3	117.4°	120.0°
C13	O3	HO3	109.5°	117.0°
C10	C1	N1	107.3°	109.5°
C1	C10	O2	120.5°	120.0°
C10	C1	H1	109.3°	109.5°
C1	N1	C3	112.6°	111.3°
C1	N1	HN1	108.7°	111.0°
N1	C1	H1	109.3°	109.4°
C10	O2	HO2	109.5°	117.0°
N1	C3	H31	109.5°	109.5°
N1	C3	H32	109.5°	109.5°
C3	N1	HN1	108.7°	111.0°
H141	C14	H142	109.5°	110.9°
H161	C16	H162	109.5°	110.0°
H111	C11	H112	109.5°	109.5°
H61	C6	H62	109.5°	109.5°
H81	C8	H82	109.5°	109.4°
H91	C9	H92	109.5°	109.4°
H31	C3	H32	109.5°	109.4°
H21	C2	H22	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C15	F2	C16	118.8°	123.1°
F1	C15	F2	C14	123.4°	123.4°
F1	C15	C16	C14	123.5°	118.6°
F1	C15	C16	N2	137.0°	140.9°
F1	C15	C14	C12	155.9°	154.1°
F1	C15	C14	H141	85.5°	87.8°
F1	C15	C14	H142	37.4°	35.9°
F1	C15	C16	H161	17.5°	21.4°
F1	C15	C16	H162	103.5°	99.8°
F2	C15	C16	C14	123.8°	118.4°
F2	C15	C16	N2	110.3°	96.1°
F2	C15	C14	C12	87.2°	82.7°
F2	C15	C14	H141	31.4°	35.4°
F2	C15	C14	H142	154.3°	159.2°
F2	C15	C16	H161	130.3°	144.5°
F2	C15	C16	H162	9.2°	23.3°
C15	C16	N2	H161	119.5°	119.4°
C15	C16	N2	H162	119.5°	119.4°
C16	C15	C14	C12	33.8°	35.7°
C15	C16	N2	C12	13.3°	1.0°
C15	C16	N2	C11	131.3°	123.3°
C16	C15	C14	H141	152.4°	153.7°
C16	C15	C14	H142	84.7°	82.5°
C15	C16	H161	H162	121.5°	121.2°
C14	C15	C16	N2	13.5°	22.3°
C15	C14	C12	H141	118.6°	118.0°
C15	C14	C12	H142	118.6°	118.1°
C15	C14	C12	N2	42.4°	37.1°
C15	C14	C12	C13	166.5°	155.9°
C15	C14	H141	H142	124.1°	123.8°
C15	C14	C12	H12	72.0°	81.9°
C14	C15	C16	H161	106.0°	97.1°
C14	C15	C16	H162	133.0°	141.7°
C16	N2	C12	C14	35.4°	24.1°
C16	N2	C12	C11	122.3°	122.2°
C16	N2	C11	C7	61.0°	75.6°
C16	N2	C12	C13	163.1°	143.0°
C16	N2	C12	H12	78.7°	94.8°
N2	C16	H161	H162	121.5°	121.1°
C16	N2	C11	H111	59.3°	44.5°
C16	N2	C11	H112	178.6°	164.5°
C14	C12	N2	C13	127.7°	118.8°
C14	C12	N2	H12	114.1°	118.9°
C14	C12	N2	C11	157.7°	146.4°
C14	C12	C13	H12	121.5°	122.3°
C14	C12	C13	O4	78.3°	118.5°
C14	C12	C13	O3	105.8°	61.4°
C12	C14	H141	H142	124.1°	123.9°
C12	N2	C11	C7	178.8°	163.6°
N2	C12	C13	H12	118.6°	122.3°
N2	C12	C13	O4	41.6°	3.1°
N2	C12	C13	O3	134.3°	176.8°
N2	C12	C14	H141	161.0°	155.1°
N2	C12	C14	H142	76.1°	81.0°
C12	N2	C16	H161	132.8°	120.4°
C12	N2	C16	H162	106.1°	118.5°
C12	N2	C11	H111	58.4°	76.3°
C12	N2	C11	H112	60.9°	43.7°
N2	C11	C7	C6	81.2°	65.3°
N2	C11	C7	H111	120.4°	120.0°
N2	C11	C7	H112	120.3°	119.9°
N2	C11	C7	C8	161.0°	174.7°
C11	N2	C12	C13	74.6°	94.8°
C11	N2	C12	H12	43.6°	27.4°
C11	N2	C16	H161	109.2°	117.3°
C11	N2	C16	H162	11.8°	3.8°
N2	C11	H111	H112	118.9°	120.0°
N2	C11	C7	H7	43.2°	54.8°
C2	C5	C6	C4	122.1°	119.1°
C2	C5	C6	H5	120.6°	120.1°
C2	C5	C4	H5	118.9°	120.2°
C5	C2	C1	H21	120.7°	119.9°
C5	C2	C1	H22	120.7°	119.9°
C2	C5	C6	C7	178.5°	178.8°
C2	C5	C4	C9	179.1°	178.6°
C2	C5	C4	C3	52.7°	58.2°
C5	C2	C1	C10	168.5°	179.3°
C5	C2	C1	N1	49.1°	59.2°
C2	C5	C6	H61	58.1°	58.8°
C2	C5	C6	H62	61.1°	61.2°
C2	C5	C4	H4	64.0°	61.5°
C5	C2	C1	H1	71.4°	60.7°
C5	C2	H21	H22	117.8°	120.2°
C6	C5	C4	H5	117.2°	120.5°
C6	C5	C2	C1	72.7°	61.4°
C5	C6	C7	H61	120.4°	120.0°
C5	C6	C7	H62	120.4°	120.0°
C5	C6	C7	C11	176.0°	179.8°
C5	C6	C7	C8	61.4°	60.2°
C6	C5	C4	C9	56.9°	59.4°
C6	C5	C4	C3	71.2°	61.1°
C5	C6	C7	H7	59.5°	59.8°
C5	C6	H61	H62	118.8°	120.0°
C6	C5	C4	H4	172.1°	179.3°
C6	C5	C2	H21	48.0°	58.5°
C6	C5	C2	H22	166.6°	178.7°
C4	C5	C2	C1	47.9°	58.0°
C4	C5	C6	C7	59.4°	59.6°
C5	C4	C9	C3	128.0°	120.1°
C5	C4	C9	H4	115.3°	119.8°
C5	C4	C9	C8	58.7°	59.6°
C5	C4	C3	H4	116.6°	119.5°
C5	C4	C3	N1	58.1°	59.4°
C4	C5	C6	H61	179.8°	60.4°
C4	C5	C6	H62	61.0°	179.7°
C5	C4	C9	H91	178.9°	60.4°
C5	C4	C9	H92	61.5°	179.7°
C5	C4	C3	H31	178.1°	179.4°
C5	C4	C3	H32	61.9°	60.6°
C4	C5	C2	H21	168.6°	177.9°
C4	C5	C2	H22	72.8°	61.8°
C2	C1	C10	O1	63.5°	100.1°
C2	C1	C10	N1	121.7°	120.1°
C2	C1	C10	H1	119.8°	119.9°
C2	C1	N1	H1	120.2°	119.9°
C2	C1	C10	O2	115.4°	79.8°
C2	C1	N1	C3	54.3°	61.5°
C1	C2	C5	H5	166.7°	178.5°
C2	C1	N1	HN1	174.8°	174.4°
C1	C2	H21	H22	117.7°	120.1°
C6	C7	C11	C8	117.8°	120.0°
C6	C7	C11	H7	124.4°	120.1°
C6	C7	C8	H7	120.8°	120.0°
C6	C7	C8	C9	59.1°	60.3°
C6	C7	C11	H111	158.4°	174.7°
C6	C7	C11	H112	39.1°	54.6°
C7	C6	H61	H62	118.7°	120.0°
C6	C7	C8	H81	179.1°	179.8°
C6	C7	C8	H82	60.7°	59.8°
C7	C6	C5	H5	57.9°	61.2°
C11	C7	C8	H7	117.9°	120.0°
C11	C7	C8	C9	179.5°	179.8°
C7	C11	H111	H112	119.0°	120.0°
C11	C7	C6	H61	63.5°	60.2°
C11	C7	C6	H62	55.6°	59.8°
C11	C7	C8	H81	59.6°	59.8°
C11	C7	C8	H82	60.6°	60.2°
C7	C8	C9	C4	58.9°	59.9°
C7	C8	C9	H81	119.9°	120.0°
C7	C8	C9	H82	119.9°	120.0°
C8	C7	C11	H111	40.7°	54.7°
C8	C7	C11	H112	78.6°	65.3°
C8	C7	C6	H61	178.2°	59.8°
C8	C7	C6	H62	59.0°	179.8°
C7	C8	H81	H82	120.3°	120.0°
C7	C8	C9	H91	179.1°	60.1°
C7	C8	C9	H92	61.3°	180.0°
C12	C13	O4	O3	176.0°	179.9°
C13	C12	C14	H141	74.9°	86.1°
C13	C12	C14	H142	47.9°	37.8°
C12	C13	O3	HO3	176.1°	180.0°
C4	C9	C8	H91	120.2°	120.0°
C4	C9	C8	H92	120.2°	120.0°
C9	C4	C3	H4	116.5°	120.1°
C9	C4	C3	N1	174.9°	179.8°
C4	C9	C8	H81	178.8°	179.9°
C4	C9	C8	H82	61.0°	60.1°
C4	C9	H91	H92	119.3°	119.9°
C9	C4	C5	H5	60.2°	61.2°
C9	C4	C3	H31	54.9°	60.2°
C9	C4	C3	H32	65.1°	59.8°
C8	C9	C4	C3	69.3°	60.5°
C9	C8	C7	H7	61.6°	59.8°
C9	C8	H81	H82	120.3°	120.1°
C8	C9	H91	H92	119.4°	120.0°
C8	C9	C4	H4	174.0°	179.4°
C4	C3	N1	C1	58.8°	61.5°
C4	C3	N1	H31	120.0°	120.0°
C4	C3	N1	H32	120.0°	120.0°
C3	C4	C9	H91	50.9°	179.4°
C3	C4	C9	H92	170.5°	59.5°
C3	C4	C5	H5	171.6°	178.4°
C4	C3	H31	H32	120.0°	120.0°
C4	C3	N1	HN1	179.3°	174.4°
O1	C10	C1	O2	178.8°	179.9°
O1	C10	C1	N1	174.8°	20.1°
O1	C10	C1	H1	56.4°	140.0°
O1	C10	O2	HO2	0.0°	0.1°
O4	C13	C12	H12	160.2°	119.2°
O4	C13	O3	HO3	0.0°	0.1°
O3	C13	C12	H12	15.7°	60.8°
C10	C1	N1	H1	118.4°	120.0°
C10	C1	N1	C3	175.7°	178.4°
C10	C1	N1	HN1	63.8°	54.3°
C10	C1	C2	H21	70.8°	60.8°
C10	C1	C2	H22	47.8°	59.4°
C1	C10	O2	HO2	178.8°	180.0°
N1	C1	C10	O2	6.4°	160.0°
C1	N1	C3	HN1	120.5°	124.1°
C1	N1	C3	H31	178.8°	178.5°
C1	N1	C3	H32	61.2°	58.5°
N1	C1	C2	H21	169.8°	179.2°
N1	C1	C2	H22	71.6°	60.7°
O2	C10	C1	H1	124.8°	40.1°
N1	C3	C4	H4	58.4°	60.1°
N1	C3	H31	H32	120.0°	120.0°
C3	N1	C1	H1	65.9°	58.4°
H141	C14	C12	H12	46.5°	36.2°
H142	C14	C12	H12	169.4°	160.0°
H111	C11	C7	H7	77.2°	65.3°
H112	C11	C7	H7	163.5°	174.7°
H7	C7	C6	H61	61.0°	179.8°
H7	C7	C6	H62	179.9°	60.2°
H7	C7	C8	H81	58.3°	60.2°
H7	C7	C8	H82	178.5°	179.8°
H61	C6	C5	H5	62.5°	178.8°
H62	C6	C5	H5	178.3°	58.8°
H81	C8	C9	H91	61.0°	59.9°
H81	C8	C9	H92	58.6°	60.1°
H82	C8	C9	H91	59.2°	179.9°
H82	C8	C9	H92	178.8°	60.0°
H91	C9	C4	H4	65.8°	59.4°
H92	C9	C4	H4	53.8°	60.5°
H4	C4	C5	H5	54.9°	58.8°
H4	C4	C3	H31	61.5°	59.9°
H4	C4	C3	H32	178.4°	179.9°
H5	C5	C2	H21	72.6°	61.6°
H5	C5	C2	H22	46.0°	58.6°
H31	C3	N1	HN1	60.7°	54.3°
H32	C3	N1	HN1	59.3°	65.6°
HN1	N1	C1	H1	54.6°	65.7°
H1	C1	C2	H21	49.3°	59.2°
H1	C1	C2	H22	167.9°	179.4°

Definition date:	2007-09-11
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	2QS4