Y1S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.23Å
N	C	sing	1.35Å	1.35Å
C1	N	sing	1.46Å	1.45Å
C2	C1	sing	1.53Å	1.49Å
F	C2	sing	1.40Å	1.33Å
F1	C2	sing	1.40Å	1.31Å
F2	C2	sing	1.40Å	1.31Å
C	N1	sing	1.35Å	1.36Å
N1	C3	sing	1.47Å	1.47Å
C3	C4	sing	1.53Å	1.51Å
C4	N2	sing	1.47Å	1.46Å
N2	C5	sing	1.35Å	1.34Å
C5	O1	doub	1.22Å	1.23Å
C6	C5	sing	1.47Å	1.49Å
C6	C7	doub	1.37Å	1.36Å	Aromatic
C7	C8	sing	1.40Å	1.42Å	Aromatic
C8	C9	doub	1.35Å	1.32Å	Aromatic
C9	O2	sing	1.34Å	1.37Å	Aromatic
O2	C6	sing	1.35Å	1.37Å	Aromatic
C10	N2	sing	1.47Å	1.47Å
C11	C10	sing	1.53Å	1.52Å
N1	C11	sing	1.47Å	1.47Å
C4	H6	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
N	H	sing	0.97Å	1.00Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N	121.2°	120.0°
O	C	N1	121.2°	120.0°
C	N	C1	121.3°	120.0°
N	C	N1	117.6°	120.0°
C	N	H	119.3°	120.0°
N	C1	C2	112.3°	109.4°
C1	N	H	119.3°	120.0°
N	C1	H1	108.8°	109.5°
N	C1	H2	108.8°	109.5°
C1	C2	F	112.0°	109.4°
C1	C2	F1	112.0°	109.5°
C1	C2	F2	112.5°	109.5°
C2	C1	H1	108.8°	109.5°
C2	C1	H2	108.8°	109.4°
F	C2	F1	107.7°	109.5°
F	C2	F2	106.1°	109.5°
F1	C2	F2	106.2°	109.5°
C	N1	C3	124.3°	120.6°
C	N1	C11	119.6°	120.6°
N1	C3	C4	109.2°	108.6°
C3	N1	C11	114.4°	118.8°
N1	C3	H3	109.5°	109.6°
N1	C3	H4	109.5°	109.6°
C3	C4	N2	108.7°	108.6°
C3	C4	H6	109.7°	109.6°
C3	C4	H5	109.7°	109.7°
C4	C3	H3	109.5°	109.6°
C4	C3	H4	109.5°	109.6°
C4	N2	C5	119.4°	120.6°
C4	N2	C10	110.9°	118.8°
N2	C4	H6	109.7°	109.6°
N2	C4	H5	109.7°	109.6°
N2	C5	O1	122.0°	120.0°
N2	C5	C6	120.6°	120.0°
C5	N2	C10	129.7°	120.6°
O1	C5	C6	117.3°	120.0°
C5	C6	C7	130.2°	126.0°
C5	C6	O2	120.2°	126.0°
C6	C7	C8	106.4°	106.7°
C7	C6	O2	109.6°	108.0°
C6	C7	H7	126.8°	126.6°
C7	C8	C9	107.0°	107.1°
C8	C7	H7	126.8°	126.7°
C7	C8	H8	126.5°	126.4°
C8	C9	O2	110.8°	108.8°
C9	C8	H8	126.5°	126.5°
C8	C9	H9	124.6°	125.6°
C9	O2	C6	106.2°	109.4°
O2	C9	H9	124.6°	125.6°
N2	C10	C11	109.7°	108.6°
N2	C10	H10	109.4°	109.6°
N2	C10	H11	109.4°	109.6°
C10	C11	N1	110.4°	108.6°
C11	C10	H10	109.4°	109.6°
C11	C10	H11	109.4°	109.8°
C10	C11	H13	109.2°	109.6°
C10	C11	H12	109.2°	109.6°
N1	C11	H13	109.3°	109.6°
N1	C11	H12	109.2°	109.6°
H6	C4	H5	109.5°	109.7°
H10	C10	H11	109.5°	109.6°
H1	C1	H2	109.5°	109.5°
H13	C11	H12	109.5°	109.8°
H3	C3	H4	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N	N1	179.6°	179.9°
O	C	N	C1	11.4°	5.2°
O	C	N1	C3	180.0°	5.4°
O	C	N1	C11	16.0°	174.9°
O	C	N	H	168.6°	174.8°
C	N	C1	H	180.0°	180.0°
C	N	C1	C2	96.7°	180.0°
N	C	N1	C3	0.5°	174.7°
N	C	N1	C11	163.6°	5.0°
C	N	C1	H1	23.7°	60.0°
C	N	C1	H2	142.9°	60.0°
N	C1	C2	H1	120.4°	120.0°
N	C1	C2	H2	120.4°	120.0°
N	C1	C2	F	179.4°	60.0°
N	C1	C2	F1	58.3°	180.0°
N	C1	C2	F2	61.2°	60.0°
C1	N	C	N1	169.0°	174.8°
N	C1	H1	H2	118.7°	120.0°
C1	C2	F	F1	123.6°	120.0°
C1	C2	F	F2	123.1°	120.0°
C1	C2	F1	F2	123.1°	120.0°
C2	C1	N	H	83.3°	0.0°
C2	C1	H1	H2	118.7°	120.0°
F	C2	F1	F2	113.3°	120.0°
F	C2	C1	H1	60.2°	60.0°
F	C2	C1	H2	59.0°	180.0°
F1	C2	C1	H1	178.7°	60.0°
F1	C2	C1	H2	62.1°	60.0°
F2	C2	C1	H1	59.2°	180.0°
F2	C2	C1	H2	178.4°	60.0°
C	N1	C3	C11	164.8°	179.7°
C	N1	C3	C4	140.6°	125.1°
C	N1	C11	C10	142.8°	125.1°
N1	C	N	H	11.0°	5.3°
C	N1	C11	H13	97.0°	5.4°
C	N1	C11	H12	22.7°	115.2°
C	N1	C3	H3	99.5°	115.2°
C	N1	C3	H4	20.6°	5.3°
N1	C3	C4	H3	120.0°	119.7°
N1	C3	C4	H4	120.0°	119.7°
N1	C3	C4	N2	58.8°	49.4°
C3	N1	C11	C10	51.6°	55.2°
N1	C3	C4	H6	178.7°	169.2°
N1	C3	C4	H5	61.0°	70.4°
C3	N1	C11	H13	68.5°	174.9°
C3	N1	C11	H12	171.8°	64.5°
N1	C3	H3	H4	120.1°	120.4°
C3	C4	N2	H6	119.9°	119.7°
C3	C4	N2	H5	119.9°	119.9°
C3	C4	N2	C5	114.8°	124.8°
C3	C4	N2	C10	63.6°	55.2°
C4	C3	N1	C11	54.7°	55.2°
C3	C4	H6	H5	120.4°	120.5°
C4	C3	H3	H4	120.1°	120.4°
C4	N2	C5	C10	178.0°	180.0°
C4	N2	C5	O1	14.7°	6.5°
C4	N2	C5	C6	163.1°	173.6°
C4	N2	C10	C11	60.4°	55.2°
N2	C4	H6	H5	120.4°	120.4°
C4	N2	C10	H10	179.6°	64.5°
C4	N2	C10	H11	59.7°	175.2°
N2	C4	C3	H3	61.2°	70.3°
N2	C4	C3	H4	178.8°	169.2°
N2	C5	O1	C6	177.9°	179.9°
N2	C5	C6	C7	167.4°	172.6°
N2	C5	C6	O2	16.3°	7.2°
C5	N2	C10	C11	117.8°	124.8°
C5	N2	C4	H6	5.1°	5.1°
C5	N2	C4	H5	125.4°	115.3°
C5	N2	C10	H10	2.3°	115.5°
C5	N2	C10	H11	122.2°	4.8°
O1	C5	C6	C7	14.7°	7.4°
O1	C5	C6	O2	161.6°	172.9°
O1	C5	N2	C10	167.3°	173.5°
C5	C6	C7	O2	176.6°	179.8°
C5	C6	C7	C8	176.5°	179.9°
C5	C6	O2	C9	176.6°	179.8°
C6	C5	N2	C10	14.9°	6.4°
C5	C6	C7	H7	3.5°	0.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	O2	C9	0.4°	0.4°
C6	C7	C8	H8	179.9°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	O2	0.4°	0.3°
C8	C7	C6	O2	0.2°	0.3°
C7	C8	C9	H9	179.6°	180.0°
C8	C9	O2	H9	180.0°	179.7°
C8	C9	O2	C6	0.5°	0.4°
C9	C8	C7	H7	179.8°	180.0°
O2	C9	C8	H8	179.6°	179.7°
O2	C6	C7	H7	179.9°	179.8°
C6	O2	C9	H9	179.5°	179.9°
N2	C10	C11	H10	120.0°	119.7°
N2	C10	C11	H11	120.0°	119.8°
N2	C10	C11	N1	52.6°	49.4°
C10	N2	C4	H6	176.5°	174.9°
C10	N2	C4	H5	56.3°	64.7°
N2	C10	H10	H11	119.9°	120.3°
N2	C10	C11	H13	67.5°	169.1°
N2	C10	C11	H12	172.8°	70.3°
C10	C11	N1	H13	120.2°	119.7°
C10	C11	N1	H12	120.1°	119.8°
C11	C10	H10	H11	119.9°	120.5°
C10	C11	H13	H12	119.6°	120.5°
N1	C11	C10	H10	172.7°	70.3°
N1	C11	C10	H11	67.4°	169.3°
N1	C11	H13	H12	119.6°	120.4°
C11	N1	C3	H3	65.3°	64.5°
C11	N1	C3	H4	174.7°	175.0°
H6	C4	C3	H3	58.7°	49.4°
H6	C4	C3	H4	61.3°	71.1°
H5	C4	C3	H3	179.0°	169.9°
H5	C4	C3	H4	58.9°	49.4°
H7	C7	C8	H8	0.1°	0.1°
H8	C8	C9	H9	0.3°	0.0°
H10	C10	C11	H13	52.5°	49.4°
H10	C10	C11	H12	67.2°	170.0°
H11	C10	C11	H13	172.4°	71.1°
H11	C10	C11	H12	52.7°	49.5°
H	N	C1	H1	156.3°	120.0°
H	N	C1	H2	37.1°	120.0°

Release date:	2021-02-17
Definition date:	2021-01-26
Last modified:	2021-02-12
Release status:	REL
Processing site:	RCSB
Derived from:	5S91