YC3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	S2	sing	1.81Å	1.83Å
C22	C21	sing	1.51Å	1.53Å
CE2	CD2	doub	1.38Å	1.40Å	Aromatic
CE2	CZ	sing	1.38Å	1.41Å	Aromatic
CD2	CG	sing	1.38Å	1.41Å	Aromatic
C21	C20	doub	1.38Å	1.41Å	Aromatic
C21	C16	sing	1.39Å	1.42Å	Aromatic
CZ	CE1	doub	1.39Å	1.41Å	Aromatic
CG	CB	sing	1.51Å	1.52Å
CG	CD1	doub	1.38Å	1.42Å	Aromatic
CB	CA	sing	1.53Å	1.54Å
C20	C19	sing	1.38Å	1.41Å	Aromatic
CE1	CD1	sing	1.39Å	1.40Å	Aromatic
CE1	C16	sing	1.48Å	1.48Å
C16	C17	doub	1.39Å	1.41Å	Aromatic
O	C	doub	1.21Å	1.24Å
C19	C18	doub	1.38Å	1.41Å	Aromatic
CA	N	sing	1.47Å	1.44Å
CA	C	sing	1.51Å	1.52Å
C17	C18	sing	1.38Å	1.41Å	Aromatic
CA	HA	sing	1.09Å	1.10Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CD1	HD1	sing	1.08Å	1.08Å
CZ	HZ	sing	1.08Å	1.08Å
CE2	HE2	sing	1.08Å	1.08Å
CD2	HD2	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.09Å	1.10Å
C22	H14	sing	1.09Å	1.10Å
N	H2	sing	1.01Å	1.00Å
N	H	sing	1.01Å	1.00Å
S2	H18	sing	1.35Å	1.30Å
C	OXT	sing	1.34Å	1.34Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	C22	C21	114.5°	109.5°
S2	C22	H13	108.2°	109.5°
S2	C22	H14	108.2°	109.5°
C22	S2	H18	102.0°	103.0°
C22	C21	C20	117.8°	120.1°
C22	C21	C16	122.9°	120.1°
C21	C22	H13	108.2°	109.5°
C21	C22	H14	108.2°	109.5°
CD2	CE2	CZ	119.9°	120.2°
CE2	CD2	CG	119.0°	120.2°
CD2	CE2	HE2	120.0°	119.9°
CE2	CD2	HD2	120.5°	119.9°
CE2	CZ	CE1	121.8°	119.8°
CE2	CZ	HZ	119.1°	120.1°
CZ	CE2	HE2	120.0°	119.9°
CD2	CG	CB	119.0°	119.9°
CD2	CG	CD1	120.8°	120.1°
CG	CD2	HD2	120.5°	119.9°
C20	C21	C16	119.3°	119.9°
C21	C20	C19	120.8°	120.1°
C21	C20	H12	119.6°	119.9°
C21	C16	CE1	121.4°	120.1°
C21	C16	C17	119.6°	119.8°
CZ	CE1	CD1	117.9°	119.8°
CZ	CE1	C16	118.8°	120.1°
CE1	CZ	HZ	119.1°	120.0°
CB	CG	CD1	120.2°	120.0°
CG	CB	CA	112.7°	109.5°
CG	CB	HB2	108.7°	109.4°
CG	CB	HB3	108.6°	109.5°
CG	CD1	CE1	120.6°	119.9°
CG	CD1	HD1	119.7°	120.1°
CB	CA	N	112.2°	109.5°
CB	CA	C	111.9°	109.5°
CB	CA	HA	108.1°	109.5°
CA	CB	HB2	108.7°	109.4°
CA	CB	HB3	108.7°	109.5°
C20	C19	C18	120.1°	120.2°
C20	C19	H11	120.0°	119.9°
C19	C20	H12	119.6°	120.0°
CD1	CE1	C16	123.3°	120.1°
CE1	CD1	HD1	119.7°	120.0°
CE1	C16	C17	119.0°	120.1°
C16	C17	C18	120.7°	119.9°
C16	C17	H9	119.7°	120.0°
O	C	CA	119.1°	120.0°
O	C	OXT	120.5°	120.0°
C19	C18	C17	119.6°	120.1°
C19	C18	H10	120.2°	119.9°
C18	C19	H11	120.0°	119.9°
N	CA	C	106.7°	109.5°
N	CA	HA	109.4°	109.5°
CA	N	H2	109.5°	111.0°
CA	N	H	109.4°	111.0°
C	CA	HA	108.4°	109.4°
CA	C	OXT	120.4°	120.0°
C18	C17	H9	119.7°	120.0°
C17	C18	H10	120.2°	120.0°
HB2	CB	HB3	109.5°	109.4°
H13	C22	H14	109.5°	109.5°
H2	N	H	109.5°	111.0°
C	OXT	HXT	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C22	C21	H13	120.7°	120.0°
S2	C22	C21	H14	120.8°	120.0°
S2	C22	C21	C20	63.4°	83.7°
S2	C22	C21	C16	117.1°	96.9°
S2	C22	H13	H14	117.7°	120.0°
C22	C21	C20	C16	179.5°	179.4°
C22	C21	C20	C19	179.8°	179.9°
C22	C21	C16	CE1	1.2°	0.3°
C22	C21	C16	C17	179.2°	180.0°
C22	C21	C20	H12	0.1°	0.3°
C21	C22	H13	H14	117.7°	120.0°
C21	C22	S2	H18	180.0°	180.0°
CD2	CE2	CZ	HE2	180.0°	179.6°
CE2	CD2	CG	HD2	180.0°	179.6°
CD2	CE2	CZ	CE1	0.8°	0.2°
CE2	CD2	CG	CB	179.8°	179.8°
CE2	CD2	CG	CD1	0.4°	0.4°
CD2	CE2	CZ	HZ	179.2°	179.9°
CZ	CE2	CD2	CG	0.2°	0.4°
CE2	CZ	CE1	HZ	180.0°	179.9°
CE2	CZ	CE1	CD1	1.4°	0.1°
CE2	CZ	CE1	C16	178.9°	180.0°
CZ	CE2	CD2	HD2	179.8°	180.0°
CD2	CG	CB	CD1	179.4°	179.9°
CD2	CG	CB	CA	77.4°	90.2°
CD2	CG	CD1	CE1	0.2°	0.2°
CD2	CG	CB	HB2	162.1°	149.8°
CD2	CG	CB	HB3	43.1°	29.9°
CD2	CG	CD1	HD1	179.7°	179.8°
CG	CD2	CE2	HE2	179.8°	180.0°
C21	C20	C19	H12	180.0°	179.6°
C20	C21	C16	CE1	178.3°	179.7°
C20	C21	C16	C17	0.3°	0.6°
C21	C20	C19	C18	1.1°	0.3°
C21	C20	C19	H11	178.9°	179.7°
C20	C21	C22	H13	175.9°	156.3°
C20	C21	C22	H14	57.4°	36.3°
C21	C16	CE1	CZ	112.3°	56.3°
C16	C21	C20	C19	0.3°	0.7°
C21	C16	CE1	CD1	65.0°	123.8°
C21	C16	CE1	C17	178.0°	179.7°
C21	C16	C17	C18	0.0°	0.3°
C21	C16	C17	H9	179.9°	179.7°
C16	C21	C20	H12	179.7°	179.7°
C16	C21	C22	H13	3.6°	23.1°
C16	C21	C22	H14	122.1°	143.1°
CZ	CE1	CD1	CG	1.2°	0.0°
CZ	CE1	CD1	C16	177.3°	179.9°
CZ	CE1	C16	C17	65.7°	123.4°
CZ	CE1	CD1	HD1	178.8°	180.0°
CE1	CZ	CE2	HE2	179.2°	179.8°
CG	CB	CA	HB2	120.5°	119.9°
CG	CB	CA	HB3	120.5°	120.1°
CB	CG	CD1	CE1	179.1°	180.0°
CG	CB	CA	N	66.3°	65.0°
CG	CB	CA	C	173.7°	175.0°
CG	CB	CA	HA	54.4°	55.0°
CG	CB	HB2	HB3	118.5°	119.9°
CB	CG	CD1	HD1	0.9°	0.0°
CB	CG	CD2	HD2	0.2°	0.1°
CD1	CG	CB	CA	102.0°	89.9°
CG	CD1	CE1	HD1	180.0°	180.0°
CG	CD1	CE1	C16	178.5°	180.0°
CD1	CG	CB	HB2	18.5°	30.1°
CD1	CG	CB	HB3	137.5°	150.0°
CD1	CG	CD2	HD2	179.6°	180.0°
CB	CA	C	O	83.0°	100.3°
CB	CA	N	C	123.0°	120.0°
CB	CA	N	HA	120.0°	120.0°
CB	CA	C	HA	119.1°	120.0°
CA	CB	HB2	HB3	118.6°	120.1°
CB	CA	N	H2	180.0°	60.1°
CB	CA	N	H	60.0°	63.9°
CB	CA	C	OXT	98.0°	80.0°
C20	C19	C18	H11	180.0°	179.9°
C20	C19	C18	C17	1.3°	0.0°
C20	C19	C18	H10	178.7°	179.9°
CD1	CE1	C16	C17	117.0°	56.6°
CD1	CE1	CZ	HZ	178.6°	180.0°
CE1	C16	C17	C18	178.1°	180.0°
C16	CE1	CD1	HD1	1.5°	0.0°
C16	CE1	CZ	HZ	1.1°	0.1°
CE1	C16	C17	H9	1.9°	0.1°
C16	C17	C18	C19	0.8°	0.0°
C16	C17	C18	H9	180.0°	180.0°
C16	C17	C18	H10	179.2°	179.9°
O	C	CA	N	40.1°	19.7°
O	C	CA	OXT	178.9°	179.7°
O	C	CA	HA	157.8°	139.7°
O	C	OXT	HXT	0.0°	0.3°
C19	C18	C17	H10	180.0°	179.9°
C19	C18	C17	H9	179.3°	180.0°
C18	C19	C20	H12	178.9°	180.0°
N	CA	C	HA	117.7°	120.0°
N	CA	CB	HB2	173.2°	55.0°
N	CA	CB	HB3	54.1°	175.0°
CA	N	H2	H	120.0°	124.0°
N	CA	C	OXT	138.8°	160.0°
C	CA	CB	HB2	53.2°	65.1°
C	CA	CB	HB3	65.9°	54.9°
C	CA	N	H2	57.0°	60.0°
C	CA	N	H	63.0°	176.0°
CA	C	OXT	HXT	178.9°	180.0°
C17	C18	C19	H11	178.7°	180.0°
HA	CA	CB	HB2	66.1°	175.0°
HA	CA	CB	HB3	174.8°	65.0°
HA	CA	N	H2	60.0°	179.9°
HA	CA	N	H	180.0°	56.1°
HA	CA	C	OXT	21.1°	40.0°
HZ	CZ	CE2	HE2	0.8°	0.3°
HE2	CE2	CD2	HD2	0.1°	0.4°
H9	C17	C18	H10	0.8°	0.0°
H10	C18	C19	H11	1.3°	0.0°
H11	C19	C20	H12	1.1°	0.1°
H13	C22	S2	H18	59.3°	60.0°
H14	C22	S2	H18	59.3°	60.0°

Release date:	2024-10-16
Definition date:	2023-01-23
Last modified:	2024-10-11
Release status:	REL
Processing site:	RCSB
Derived from:	8FVL