Y3S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	S1	sing	1.71Å	1.85Å	Aromatic
C11	C12	doub	1.34Å	1.35Å	Aromatic
S1	C10	sing	1.76Å	1.84Å	Aromatic
C12	C13	sing	1.38Å	1.43Å	Aromatic
C10	C13	doub	1.37Å	1.49Å	Aromatic
C10	C9	sing	1.46Å	1.50Å
C13	F1	sing	1.35Å	1.35Å
C9	O3	doub	1.22Å	1.23Å
C9	N3	sing	1.35Å	1.34Å
C8	N3	sing	1.47Å	1.46Å
C8	C7	sing	1.53Å	1.50Å
N3	C14	sing	1.47Å	1.46Å
C7	N2	sing	1.47Å	1.47Å
C14	C15	sing	1.53Å	1.51Å
N2	C15	sing	1.47Å	1.48Å
N2	C6	sing	1.35Å	1.36Å
C15	C16	sing	1.53Å	1.52Å
N1	C6	sing	1.35Å	1.38Å
N1	C5	sing	1.40Å	1.41Å
C6	O2	doub	1.22Å	1.24Å
C5	C17	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C17	C18	sing	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C18	C2	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C2	O1	sing	1.36Å	1.37Å
O1	C1	sing	1.43Å	1.44Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C17	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C18	H19	sing	1.08Å	1.08Å
C3	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C11	C12	111.2°	111.1°
C11	S1	C10	89.6°	91.6°
S1	C11	H12	124.4°	124.4°
C11	C12	C13	118.1°	115.1°
C12	C11	H12	124.4°	124.5°
C11	C12	H13	120.9°	122.4°
S1	C10	C13	110.1°	109.1°
S1	C10	C9	119.3°	125.5°
C12	C13	C10	110.5°	113.2°
C12	C13	F1	125.2°	123.4°
C13	C12	H13	120.9°	122.5°
C13	C10	C9	130.6°	125.5°
C10	C13	F1	124.2°	123.4°
C10	C9	O3	116.8°	120.0°
C10	C9	N3	122.8°	120.0°
O3	C9	N3	120.4°	120.0°
C9	N3	C8	125.0°	120.6°
C9	N3	C14	122.2°	120.5°
N3	C8	C7	110.1°	108.6°
C8	N3	C14	112.7°	118.8°
N3	C8	H5	109.3°	109.6°
N3	C8	H6	109.3°	109.7°
C8	C7	N2	110.8°	108.6°
C8	C7	H3	109.1°	109.6°
C8	C7	H4	109.2°	109.8°
C7	C8	H5	109.3°	109.6°
C7	C8	H6	109.3°	109.6°
N3	C14	C15	108.6°	108.6°
N3	C14	H14	109.7°	109.6°
N3	C14	H15	109.7°	109.6°
C7	N2	C15	116.8°	118.9°
C7	N2	C6	124.0°	120.6°
N2	C7	H3	109.1°	109.6°
N2	C7	H4	109.1°	109.6°
C14	C15	N2	108.9°	108.7°
C14	C15	C16	111.8°	109.6°
C14	C15	H7	108.0°	109.6°
C15	C14	H14	109.7°	109.6°
C15	C14	H15	109.7°	109.6°
C15	N2	C6	119.0°	120.6°
N2	C15	C16	111.6°	109.6°
N2	C15	H7	108.5°	109.8°
N2	C6	N1	115.8°	120.0°
N2	C6	O2	121.7°	120.0°
C16	C15	H7	107.9°	109.6°
C15	C16	H16	109.5°	109.4°
C15	C16	H17	109.4°	109.5°
C15	C16	H18	109.5°	109.5°
C6	N1	C5	126.3°	120.0°
N1	C6	O2	122.5°	120.0°
C6	N1	H1	116.8°	120.0°
N1	C5	C17	120.6°	120.0°
N1	C5	C4	119.9°	120.0°
C5	N1	H1	116.8°	120.0°
C17	C5	C4	119.5°	120.0°
C5	C17	C18	120.2°	120.0°
C5	C17	H8	119.9°	120.0°
C5	C4	C3	120.4°	120.0°
C5	C4	H2	119.8°	120.1°
C17	C18	C2	119.7°	120.0°
C18	C17	H8	119.9°	120.0°
C17	C18	H19	120.1°	120.0°
C4	C3	C2	120.0°	120.0°
C3	C4	H2	119.8°	120.0°
C4	C3	H20	120.0°	120.0°
C18	C2	C3	120.1°	120.0°
C18	C2	O1	121.7°	120.0°
C2	C18	H19	120.1°	120.0°
C3	C2	O1	118.2°	120.0°
C2	C3	H20	120.0°	120.0°
C2	O1	C1	116.4°	117.0°
O1	C1	H9	109.5°	109.5°
O1	C1	H10	109.5°	109.5°
O1	C1	H11	109.4°	109.4°
H3	C7	H4	109.4°	109.6°
H5	C8	H6	109.4°	109.7°
H9	C1	H10	109.5°	109.5°
H9	C1	H11	109.4°	109.4°
H10	C1	H11	109.5°	109.5°
H14	C14	H15	109.5°	109.8°
H16	C16	H17	109.4°	109.5°
H16	C16	H18	109.4°	109.5°
H17	C16	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C11	C12	H12	180.0°	179.7°
S1	C11	C12	C13	7.7°	0.2°
C11	S1	C10	C13	1.6°	0.4°
C11	S1	C10	C9	177.0°	180.0°
S1	C11	C12	H13	172.3°	180.0°
C12	C11	S1	C10	5.1°	0.3°
C11	C12	C13	H13	180.0°	179.8°
C11	C12	C13	C10	6.5°	0.1°
C11	C12	C13	F1	172.2°	180.0°
S1	C10	C13	C12	2.0°	0.3°
S1	C10	C13	C9	178.4°	179.7°
S1	C10	C13	F1	176.7°	179.8°
S1	C10	C9	O3	36.3°	130.6°
S1	C10	C9	N3	145.2°	49.4°
C10	S1	C11	H12	174.9°	180.0°
C12	C13	C10	F1	178.7°	179.9°
C12	C13	C10	C9	179.6°	180.0°
C13	C12	C11	H12	172.3°	179.9°
C13	C10	C9	O3	142.0°	49.0°
C13	C10	C9	N3	36.5°	131.0°
C10	C13	C12	H13	173.6°	179.7°
C9	C10	C13	F1	1.7°	0.1°
C10	C9	O3	N3	178.6°	180.0°
C10	C9	N3	C8	16.5°	1.2°
C10	C9	N3	C14	164.6°	179.1°
F1	C13	C12	H13	7.8°	0.2°
O3	C9	N3	C8	165.0°	178.7°
O3	C9	N3	C14	13.9°	0.9°
C9	N3	C8	C14	179.0°	179.7°
C9	N3	C8	C7	121.2°	125.1°
C9	N3	C14	C15	118.1°	125.1°
C9	N3	C8	H5	1.1°	5.3°
C9	N3	C8	H6	118.6°	115.2°
C9	N3	C14	H14	122.0°	115.2°
C9	N3	C14	H15	1.7°	5.4°
N3	C8	C7	H5	120.1°	119.7°
N3	C8	C7	H6	120.1°	119.8°
N3	C8	C7	N2	49.7°	49.4°
C8	N3	C14	C15	62.9°	55.2°
N3	C8	C7	H3	70.5°	70.3°
N3	C8	C7	H4	170.0°	169.3°
N3	C8	H5	H6	119.7°	120.5°
C8	N3	C14	H14	57.0°	64.4°
C8	N3	C14	H15	177.3°	175.0°
C7	C8	N3	C14	59.7°	55.3°
C8	C7	N2	H3	120.2°	119.7°
C8	C7	N2	H4	120.2°	120.0°
C8	C7	N2	C15	48.6°	55.2°
C8	C7	N2	C6	136.1°	124.8°
C8	C7	H3	H4	119.4°	120.6°
C7	C8	H5	H6	119.7°	120.4°
N3	C14	C15	H14	119.9°	119.7°
N3	C14	C15	H15	119.9°	119.8°
N3	C14	C15	N2	55.7°	49.4°
N3	C14	C15	C16	68.0°	70.4°
C14	N3	C8	H5	179.9°	175.0°
C14	N3	C8	H6	60.4°	64.5°
N3	C14	C15	H7	173.4°	169.4°
N3	C14	H14	H15	120.4°	120.5°
C7	N2	C15	C14	51.4°	55.2°
C7	N2	C15	C6	175.5°	180.0°
C7	N2	C15	C16	72.4°	64.5°
C7	N2	C6	N1	9.1°	5.2°
C7	N2	C6	O2	171.5°	174.7°
N2	C7	H3	H4	119.4°	120.3°
N2	C7	C8	H5	169.9°	169.2°
N2	C7	C8	H6	70.4°	70.4°
C7	N2	C15	H7	168.8°	175.1°
C14	C15	N2	C16	123.9°	119.7°
C14	C15	N2	H7	117.3°	119.9°
C14	C15	N2	C6	133.0°	124.8°
C14	C15	C16	H7	118.7°	120.3°
C15	C14	H14	H15	120.4°	120.4°
C14	C15	C16	H16	180.0°	59.7°
C14	C15	C16	H17	60.0°	179.7°
C14	C15	C16	H18	60.0°	60.3°
N2	C15	C16	H7	119.1°	120.5°
C15	N2	C6	N1	166.1°	174.8°
C15	N2	C6	O2	13.3°	5.3°
C15	N2	C7	H3	71.6°	64.5°
C15	N2	C7	H4	168.9°	175.2°
N2	C15	C14	H14	64.2°	70.3°
N2	C15	C14	H15	175.6°	169.1°
N2	C15	C16	H16	57.8°	59.5°
N2	C15	C16	H17	177.7°	60.5°
N2	C15	C16	H18	62.2°	179.5°
C6	N2	C15	C16	103.1°	115.4°
N2	C6	N1	O2	179.4°	180.0°
N2	C6	N1	C5	172.1°	175.2°
N2	C6	N1	H1	8.0°	4.5°
C6	N2	C7	H3	103.7°	115.5°
C6	N2	C7	H4	15.8°	4.8°
C6	N2	C15	H7	15.7°	4.9°
C16	C15	C14	H14	172.1°	169.9°
C16	C15	C14	H15	51.8°	49.4°
C15	C16	H16	H17	120.0°	120.0°
C15	C16	H16	H18	120.0°	120.0°
C15	C16	H17	H18	120.0°	120.0°
C6	N1	C5	H1	180.0°	179.7°
C6	N1	C5	C17	157.9°	146.3°
C6	N1	C5	C4	23.6°	33.7°
C5	N1	C6	O2	7.4°	4.7°
N1	C5	C17	C4	178.6°	180.0°
N1	C5	C17	C18	179.4°	179.9°
N1	C5	C4	C3	179.4°	179.9°
N1	C5	C4	H2	0.6°	0.3°
N1	C5	C17	H8	0.6°	0.0°
O2	C6	N1	H1	172.6°	175.6°
C5	C17	C18	H8	180.0°	179.9°
C17	C5	C4	C3	0.8°	0.0°
C5	C17	C18	C2	0.5°	0.0°
C17	C5	N1	H1	22.2°	33.5°
C17	C5	C4	H2	179.2°	179.7°
C5	C17	C18	H19	179.5°	180.0°
C4	C5	C17	C18	0.8°	0.0°
C5	C4	C3	H2	180.0°	179.8°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	N1	H1	156.4°	146.5°
C4	C5	C17	H8	179.2°	180.0°
C5	C4	C3	H20	179.6°	179.7°
C17	C18	C2	H19	180.0°	180.0°
C17	C18	C2	C3	0.1°	0.0°
C17	C18	C2	O1	179.4°	180.0°
C4	C3	C2	C18	0.1°	0.0°
C4	C3	C2	H20	180.0°	179.7°
C4	C3	C2	O1	179.5°	180.0°
C18	C2	C3	O1	179.6°	180.0°
C18	C2	O1	C1	144.7°	180.0°
C2	C18	C17	H8	179.5°	179.9°
C18	C2	C3	H20	179.9°	179.7°
C3	C2	O1	C1	34.9°	0.1°
C2	C3	C4	H2	179.6°	179.7°
C3	C2	C18	H19	179.8°	180.0°
C2	O1	C1	H9	180.0°	60.0°
C2	O1	C1	H10	60.0°	60.1°
C2	O1	C1	H11	60.0°	180.0°
O1	C2	C18	H19	0.6°	0.0°
O1	C2	C3	H20	0.5°	0.3°
O1	C1	H9	H10	120.0°	120.0°
O1	C1	H9	H11	120.0°	120.0°
O1	C1	H10	H11	120.0°	120.0°
H2	C4	C3	H20	0.4°	0.0°
H3	C7	C8	H5	49.7°	49.5°
H3	C7	C8	H6	169.4°	169.9°
H4	C7	C8	H5	69.9°	71.0°
H4	C7	C8	H6	49.9°	49.5°
H7	C15	C14	H14	53.5°	49.7°
H7	C15	C14	H15	66.8°	70.9°
H7	C15	C16	H16	61.3°	180.0°
H7	C15	C16	H17	58.6°	60.0°
H7	C15	C16	H18	178.7°	60.0°
H8	C17	C18	H19	0.5°	0.1°
H9	C1	H10	H11	120.0°	120.0°
H12	C11	C12	H13	7.7°	0.3°
H16	C16	H17	H18	120.0°	120.0°

Release date:	2021-02-17
Definition date:	2021-02-03
Last modified:	2022-12-14
Release status:	REL
Processing site:	PDBE
Derived from:	8BW4