LY3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.36Å	1.36Å	Aromatic
N1	C4	sing	1.35Å	1.37Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C1	N2	doub	1.31Å	1.28Å	Aromatic
C1	N4	sing	1.37Å	1.46Å
N2	C2	sing	1.34Å	1.47Å	Aromatic
C2	C3	doub	1.40Å	1.33Å	Aromatic
C2	N3	sing	1.36Å	1.47Å	Aromatic
C3	C4	sing	1.41Å	1.51Å	Aromatic
C3	C6	sing	1.46Å	1.50Å	Aromatic
C4	O1	doub	1.22Å	1.20Å
N3	C5	sing	1.37Å	1.47Å	Aromatic
N3	HN3	sing	0.97Å	1.02Å
C5	C6	doub	1.34Å	1.35Å	Aromatic
C5	HC5	sing	1.08Å	1.10Å
C6	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.53Å	1.53Å
C7	HC71	sing	1.09Å	1.12Å
C7	HC72	sing	1.09Å	1.11Å
C8	C9	sing	1.51Å	1.51Å
C8	HC81	sing	1.09Å	1.12Å
C8	HC82	sing	1.09Å	1.12Å
C9	C10	doub	1.38Å	1.44Å	Aromatic
C9	C14	sing	1.38Å	1.42Å	Aromatic
C10	C11	sing	1.38Å	1.45Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.40Å	1.43Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	sing	1.40Å	1.42Å	Aromatic
C12	C15	sing	1.48Å	1.53Å
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å
C15	N5	sing	1.35Å	1.39Å
C15	O4	doub	1.22Å	1.21Å
N4	HN41	sing	0.97Å	1.02Å
N4	HN42	sing	0.97Å	1.02Å
C16	C17	sing	1.53Å	1.54Å
C16	C18	sing	1.51Å	1.54Å
C16	N5	sing	1.47Å	1.47Å
C16	H16	sing	1.09Å	1.11Å
C17	C19	sing	1.53Å	1.53Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C18	O2	doub	1.21Å	1.50Å
C18	O3	sing	1.34Å	1.22Å
O3	HO3	sing	0.97Å	0.95Å
N5	HN5	sing	0.97Å	1.02Å
C19	C20	sing	1.51Å	1.49Å
C19	H191	sing	1.09Å	1.11Å
C19	H192	sing	1.09Å	1.11Å
C20	N6	doub	1.31Å	1.45Å	Aromatic
C20	N9	sing	1.33Å	1.25Å	Aromatic
N6	N7	sing	1.29Å	1.25Å	Aromatic
N7	N8	sing	1.29Å	1.36Å	Aromatic
N7	HN7	sing	0.97Å	1.02Å
N8	N9	doub	1.29Å	1.35Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C4	127.1°	120.2°
C1	N1	HN1	115.7°	119.9°
N1	C1	N2	122.1°	122.1°
N1	C1	N4	115.8°	118.9°
C4	N1	HN1	117.2°	119.9°
N1	C4	C3	111.1°	118.2°
N1	C4	O1	124.3°	120.9°
N2	C1	N4	122.0°	119.0°
C1	N2	C2	117.6°	121.2°
C1	N4	HN41	115.8°	120.0°
C1	N4	HN42	109.9°	120.0°
N2	C2	C3	121.3°	119.2°
N2	C2	N3	132.4°	133.6°
C3	C2	N3	106.3°	107.2°
C2	C3	C4	120.7°	119.0°
C2	C3	C6	111.3°	106.4°
C2	N3	C5	107.5°	110.1°
C2	N3	HN3	126.2°	124.9°
C4	C3	C6	128.0°	134.6°
C3	C4	O1	124.5°	120.8°
C3	C6	C5	106.3°	106.7°
C3	C6	C7	125.1°	126.7°
C5	N3	HN3	126.3°	125.0°
N3	C5	C6	108.7°	109.6°
N3	C5	HC5	129.2°	125.2°
C6	C5	HC5	122.2°	125.2°
C5	C6	C7	128.6°	126.6°
C6	C7	C8	111.2°	109.5°
C6	C7	HC71	111.6°	109.5°
C6	C7	HC72	111.6°	109.5°
C8	C7	HC71	111.6°	109.4°
C8	C7	HC72	111.6°	109.5°
C7	C8	C9	109.9°	109.5°
C7	C8	HC81	112.0°	109.5°
C7	C8	HC82	112.1°	109.5°
HC71	C7	HC72	98.8°	109.5°
C9	C8	HC81	112.1°	109.4°
C9	C8	HC82	112.1°	109.5°
C8	C9	C10	122.0°	119.9°
C8	C9	C14	118.6°	119.8°
HC81	C8	HC82	98.3°	109.5°
C10	C9	C14	119.4°	120.2°
C9	C10	C11	120.3°	120.2°
C9	C10	H10	119.6°	119.9°
C9	C14	C13	120.7°	120.2°
C9	C14	H14	119.6°	119.9°
C11	C10	H10	120.2°	119.9°
C10	C11	C12	118.9°	119.8°
C10	C11	H11	121.0°	120.1°
C12	C11	H11	120.2°	120.1°
C11	C12	C13	120.1°	119.7°
C11	C12	C15	123.2°	120.2°
C13	C12	C15	116.7°	120.1°
C12	C13	C14	120.7°	119.8°
C12	C13	H13	119.9°	120.0°
C12	C15	N5	117.9°	120.0°
C12	C15	O4	120.8°	120.0°
C14	C13	H13	119.4°	120.2°
C13	C14	H14	119.7°	119.9°
N5	C15	O4	121.3°	120.0°
C15	N5	C16	117.0°	120.0°
C15	N5	HN5	118.8°	120.0°
HN41	N4	HN42	109.9°	120.0°
C17	C16	C18	110.5°	109.4°
C17	C16	N5	111.0°	109.5°
C17	C16	H16	109.2°	109.5°
C16	C17	C19	113.0°	109.5°
C16	C17	H171	110.9°	109.5°
C16	C17	H172	110.9°	109.5°
C18	C16	N5	113.6°	109.4°
C18	C16	H16	106.4°	109.5°
C16	C18	O2	111.2°	120.0°
C16	C18	O3	124.4°	120.0°
N5	C16	H16	105.9°	109.5°
C16	N5	HN5	124.2°	120.0°
C19	C17	H171	110.9°	109.4°
C19	C17	H172	110.9°	109.5°
C17	C19	C20	108.4°	109.5°
C17	C19	H191	112.6°	109.5°
C17	C19	H192	112.6°	109.5°
H171	C17	H172	99.4°	109.4°
O2	C18	O3	124.4°	120.0°
C18	O3	HO3	124.4°	120.0°
C20	C19	H191	112.6°	109.5°
C20	C19	H192	112.6°	109.5°
C19	C20	N6	122.7°	126.5°
C19	C20	N9	123.8°	126.5°
H191	C19	H192	97.9°	109.4°
N6	C20	N9	113.5°	107.0°
C20	N6	N7	99.1°	107.9°
C20	N9	N8	106.8°	107.3°
N6	N7	N8	116.0°	109.1°
N6	N7	HN7	118.1°	125.4°
N8	N7	HN7	125.9°	125.5°
N7	N8	N9	104.6°	108.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C4	HN1	180.0°	179.5°
N1	C1	N2	N4	179.9°	179.8°
N1	C1	N2	C2	0.3°	0.2°
C1	N1	C4	C3	0.7°	0.5°
C1	N1	C4	O1	179.8°	179.7°
N1	C1	N4	HN41	180.0°	179.7°
N1	C1	N4	HN42	54.8°	0.5°
C4	N1	C1	N2	0.4°	0.5°
C4	N1	C1	N4	179.7°	179.7°
N1	C4	C3	C2	1.0°	0.2°
N1	C4	C3	O1	179.1°	179.8°
N1	C4	C3	C6	180.0°	179.8°
HN1	N1	C1	N2	179.6°	180.0°
HN1	N1	C1	N4	0.3°	0.2°
HN1	N1	C4	C3	179.3°	180.0°
HN1	N1	C4	O1	0.2°	0.2°
C1	N2	C2	C3	0.7°	0.0°
C1	N2	C2	N3	179.8°	180.0°
N2	C1	N4	HN41	0.2°	0.1°
N2	C1	N4	HN42	125.4°	179.7°
N4	C1	N2	C2	179.8°	180.0°
C1	N4	HN41	HN42	125.2°	179.8°
N2	C2	C3	N3	179.3°	180.0°
N2	C2	C3	C4	1.0°	0.0°
N2	C2	C3	C6	179.8°	180.0°
N2	C2	N3	C5	179.5°	180.0°
N2	C2	N3	HN3	0.6°	0.0°
C2	C3	C4	C6	179.0°	180.0°
C2	C3	C4	O1	179.9°	180.0°
C3	C2	N3	C5	0.3°	0.0°
C3	C2	N3	HN3	179.8°	179.9°
C2	C3	C6	C5	0.6°	0.1°
C2	C3	C6	C7	179.8°	180.0°
N3	C2	C3	C4	179.7°	180.0°
N3	C2	C3	C6	0.5°	0.0°
C2	N3	C5	HN3	179.9°	179.9°
C2	N3	C5	C6	0.1°	0.0°
C2	N3	C5	HC5	180.0°	179.9°
C4	C3	C6	C5	179.7°	180.0°
C4	C3	C6	C7	1.1°	0.0°
C6	C3	C4	O1	0.9°	0.0°
C3	C6	C5	N3	0.4°	0.1°
C3	C6	C5	C7	179.2°	179.9°
C3	C6	C5	HC5	179.7°	180.0°
C3	C6	C7	C8	128.0°	90.0°
C3	C6	C7	HC71	106.7°	30.0°
C3	C6	C7	HC72	2.8°	150.0°
N3	C5	C6	HC5	179.9°	179.9°
N3	C5	C6	C7	179.6°	180.0°
HN3	N3	C5	C6	179.8°	180.0°
HN3	N3	C5	HC5	0.1°	0.1°
C5	C6	C7	C8	51.0°	90.0°
C5	C6	C7	HC71	74.2°	150.1°
C5	C6	C7	HC72	176.3°	30.1°
HC5	C5	C6	C7	0.5°	0.1°
C6	C7	C8	HC71	125.2°	120.0°
C6	C7	C8	HC72	125.3°	120.1°
C6	C7	HC71	HC72	117.5°	120.0°
C6	C7	C8	C9	78.9°	180.0°
C6	C7	C8	HC81	46.4°	60.0°
C6	C7	C8	HC82	155.8°	60.0°
C8	C7	HC71	HC72	117.5°	120.0°
C7	C8	C9	HC81	125.3°	120.0°
C7	C8	C9	HC82	125.3°	120.1°
C7	C8	HC81	HC82	117.9°	120.0°
C7	C8	C9	C10	80.0°	89.9°
C7	C8	C9	C14	99.9°	90.3°
HC71	C7	C8	C9	155.9°	60.0°
HC71	C7	C8	HC81	78.8°	180.0°
HC71	C7	C8	HC82	30.6°	60.0°
HC72	C7	C8	C9	46.4°	59.9°
HC72	C7	C8	HC81	171.7°	60.0°
HC72	C7	C8	HC82	78.9°	180.0°
C9	C8	HC81	HC82	118.0°	120.0°
C8	C9	C10	C14	179.9°	179.7°
C8	C9	C10	C11	179.9°	180.0°
C8	C9	C10	H10	0.1°	0.0°
C8	C9	C14	C13	180.0°	179.7°
C8	C9	C14	H14	0.0°	0.3°
HC81	C8	C9	C10	154.7°	30.0°
HC81	C8	C9	C14	25.4°	149.7°
HC82	C8	C9	C10	45.3°	150.0°
HC82	C8	C9	C14	134.8°	29.7°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C12	0.3°	0.1°
C9	C10	C11	H11	179.7°	180.0°
C10	C9	C14	C13	0.1°	0.5°
C10	C9	C14	H14	179.9°	180.0°
C14	C9	C10	C11	0.2°	0.2°
C14	C9	C10	H10	179.8°	179.7°
C9	C14	C13	C12	0.0°	0.6°
C9	C14	C13	H14	180.0°	179.4°
C9	C14	C13	H13	180.0°	179.7°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	C15	179.9°	179.9°
H10	C10	C11	C12	179.8°	180.0°
H10	C10	C11	H11	0.3°	0.1°
C11	C12	C13	C15	179.7°	179.9°
C11	C12	C13	C14	0.1°	0.3°
C11	C12	C13	H13	179.9°	180.0°
C11	C12	C15	N5	29.3°	179.9°
C11	C12	C15	O4	151.9°	0.1°
H11	C11	C12	C13	179.8°	180.0°
H11	C11	C12	C15	0.1°	0.0°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	H14	180.0°	180.0°
C13	C12	C15	N5	150.3°	0.1°
C13	C12	C15	O4	28.5°	180.0°
C15	C12	C13	C14	179.8°	179.8°
C15	C12	C13	H13	0.2°	0.1°
C12	C15	N5	O4	178.8°	179.9°
C12	C15	N5	C16	178.8°	180.0°
C12	C15	N5	HN5	1.1°	0.1°
H13	C13	C14	H14	0.0°	0.3°
C15	N5	C16	C17	91.4°	150.1°
C15	N5	C16	C18	143.3°	90.0°
C15	N5	C16	HN5	180.0°	179.9°
C15	N5	C16	H16	27.0°	30.0°
O4	C15	N5	C16	0.0°	0.1°
O4	C15	N5	HN5	179.9°	180.0°
C17	C16	C18	N5	125.5°	120.0°
C17	C16	C18	H16	118.5°	120.0°
C17	C16	N5	H16	118.4°	120.1°
C16	C17	C19	H171	125.3°	120.0°
C16	C17	C19	H172	125.2°	120.1°
C16	C17	H171	H172	116.8°	120.1°
C17	C16	C18	O2	101.2°	90.0°
C17	C16	C18	O3	78.2°	90.0°
C17	C16	N5	HN5	88.5°	30.0°
C16	C17	C19	C20	126.7°	180.0°
C16	C17	C19	H191	1.5°	60.0°
C16	C17	C19	H192	108.0°	60.0°
C18	C16	N5	H16	116.4°	120.0°
C18	C16	C17	C19	15.0°	180.0°
C18	C16	C17	H171	110.3°	60.0°
C18	C16	C17	H172	140.3°	60.0°
C16	C18	O2	O3	179.5°	180.0°
C16	C18	O3	HO3	180.0°	179.9°
C18	C16	N5	HN5	36.7°	89.9°
N5	C16	C17	C19	111.9°	60.0°
N5	C16	C17	H171	122.8°	60.0°
N5	C16	C17	H172	13.3°	180.0°
N5	C16	C18	O2	24.3°	150.0°
N5	C16	C18	O3	156.3°	30.0°
H16	C16	C17	C19	131.7°	60.0°
H16	C16	C17	H171	6.4°	180.0°
H16	C16	C17	H172	103.0°	60.0°
H16	C16	C18	O2	140.3°	30.0°
H16	C16	C18	O3	40.2°	150.0°
H16	C16	N5	HN5	153.1°	150.1°
C19	C17	H171	H172	116.8°	119.9°
C17	C19	C20	H191	125.2°	120.0°
C17	C19	C20	H192	125.2°	120.0°
C17	C19	H191	H192	118.5°	120.0°
C17	C19	C20	N6	38.6°	90.0°
C17	C19	C20	N9	141.8°	90.3°
H171	C17	C19	C20	108.0°	60.0°
H171	C17	C19	H191	126.8°	180.0°
H171	C17	C19	H192	17.2°	60.0°
H172	C17	C19	C20	1.5°	59.9°
H172	C17	C19	H191	123.8°	60.1°
H172	C17	C19	H192	126.7°	180.0°
O2	C18	O3	HO3	0.6°	0.1°
C20	C19	H191	H192	118.5°	119.9°
C19	C20	N6	N9	179.6°	179.8°
C19	C20	N6	N7	179.9°	180.0°
C19	C20	N9	N8	179.9°	179.8°
H191	C19	C20	N6	86.6°	30.1°
H191	C19	C20	N9	92.9°	149.7°
H192	C19	C20	N6	163.8°	150.0°
H192	C19	C20	N9	16.6°	29.7°
C20	N6	N7	N8	0.2°	0.0°
C20	N6	N7	HN7	179.8°	179.9°
N6	C20	N9	N8	0.3°	0.4°
N9	C20	N6	N7	0.3°	0.2°
C20	N9	N8	N7	0.2°	0.4°
N6	N7	N8	HN7	180.0°	179.9°
N6	N7	N8	N9	0.0°	0.3°
HN7	N7	N8	N9	180.0°	179.8°

Definition date:	2001-08-24
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1JTQ