R1E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C2	sing	1.40Å	1.37Å
O1	C	sing	1.43Å	1.43Å
C2	C1	sing	1.55Å	1.54Å
C2	C3	sing	1.55Å	1.54Å
C2	F2	sing	1.40Å	1.38Å
C1	C	sing	1.54Å	1.53Å
C3	C4	sing	1.54Å	1.53Å
C	C4	sing	1.54Å	1.53Å
C4	O2	sing	1.43Å	1.43Å
C	H1	sing	1.09Å	1.10Å
O1	H2	sing	0.97Å	0.95Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
O2	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C2	C1	112.1°	110.8°
F1	C2	C3	112.1°	110.8°
F1	C2	F2	101.3°	110.8°
O1	C	C1	109.9°	110.1°
O1	C	C4	111.2°	110.0°
O1	C	H1	111.7°	110.1°
C	O1	H2	109.5°	114.0°
C1	C2	C3	107.3°	102.7°
C1	C2	F2	111.6°	110.8°
C2	C1	C	104.8°	104.2°
C2	C1	H3	110.6°	110.5°
C2	C1	H4	110.6°	110.6°
C3	C2	F2	112.6°	110.8°
C2	C3	C4	100.9°	104.2°
C2	C3	H5	111.6°	110.5°
C2	C3	H6	111.6°	110.5°
C1	C	C4	103.5°	106.6°
C1	C	H1	110.1°	110.0°
C	C1	H3	110.6°	110.5°
C	C1	H4	110.6°	110.5°
C3	C4	C	103.1°	106.5°
C3	C4	O2	110.5°	110.0°
C4	C3	H5	111.6°	110.5°
C4	C3	H6	111.6°	110.4°
C3	C4	H7	110.4°	110.0°
C	C4	O2	110.3°	110.0°
C4	C	H1	110.2°	110.0°
C	C4	H7	110.4°	110.1°
O2	C4	H7	111.9°	110.1°
C4	O2	H8	109.5°	114.0°
H3	C1	H4	109.5°	110.4°
H5	C3	H6	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C2	C1	C3	123.5°	118.3°
F1	C2	C1	F2	112.8°	123.4°
F1	C2	C3	F2	113.4°	123.4°
F1	C2	C1	C	126.0°	80.4°
F1	C2	C3	C4	151.8°	80.4°
F1	C2	C1	H3	6.8°	160.9°
F1	C2	C1	H4	114.7°	38.4°
F1	C2	C3	H5	89.7°	161.0°
F1	C2	C3	H6	33.2°	38.3°
O1	C	C1	C2	94.4°	95.7°
O1	C	C1	C4	118.9°	119.3°
O1	C	C1	H1	123.4°	121.5°
O1	C	C4	C3	74.9°	119.4°
O1	C	C4	H1	124.4°	121.4°
O1	C	C4	O2	167.2°	121.4°
O1	C	C1	H3	24.9°	145.6°
O1	C	C1	H4	146.4°	23.2°
O1	C	C4	H7	43.1°	0.1°
C1	C2	C3	F2	123.1°	118.3°
C2	C1	C	H3	119.3°	118.7°
C2	C1	C	H4	119.3°	118.8°
C1	C2	C3	C4	28.2°	38.0°
C2	C1	C	C4	24.5°	23.6°
C2	C1	C	H1	142.2°	142.9°
C2	C1	H3	H4	122.2°	122.7°
C1	C2	C3	H5	146.8°	80.7°
C1	C2	C3	H6	90.3°	156.6°
C3	C2	C1	C	2.5°	37.9°
C2	C3	C4	H5	118.6°	118.7°
C2	C3	C4	H6	118.6°	118.7°
C2	C3	C4	C	43.6°	23.6°
C2	C3	C4	O2	74.2°	142.9°
C3	C2	C1	H3	116.7°	80.8°
C3	C2	C1	H4	121.8°	156.7°
C2	C3	H5	H6	124.0°	122.7°
C2	C3	C4	H7	161.5°	95.7°
F2	C2	C1	C	121.2°	156.3°
F2	C2	C3	C4	94.9°	156.3°
F2	C2	C1	H3	119.6°	37.6°
F2	C2	C1	H4	1.9°	85.0°
F2	C2	C3	H5	23.7°	37.6°
F2	C2	C3	H6	146.6°	85.1°
C1	C	C4	C3	43.1°	0.0°
C1	C	C4	H1	117.7°	119.3°
C1	C	C4	O2	74.8°	119.3°
C1	C	O1	H2	180.0°	62.9°
C	C1	H3	H4	122.1°	122.5°
C1	C	C4	H7	161.0°	119.3°
C3	C4	C	O2	117.9°	119.2°
C3	C4	C	H7	117.9°	119.3°
C3	C4	O2	H7	123.4°	121.4°
C3	C4	C	H1	160.8°	119.3°
C4	C3	H5	H6	124.0°	122.5°
C3	C4	O2	H8	180.0°	62.8°
C	C4	O2	H7	123.3°	121.5°
C4	C	O1	H2	66.0°	179.9°
C4	C	C1	H3	143.8°	95.1°
C4	C	C1	H4	94.8°	142.4°
C	C4	C3	H5	162.1°	95.1°
C	C4	C3	H6	75.0°	142.3°
C	C4	O2	H8	66.7°	180.0°
O2	C4	C	H1	42.8°	0.0°
O2	C4	C3	H5	44.3°	24.2°
O2	C4	C3	H6	167.2°	98.4°
H1	C	O1	H2	57.5°	58.6°
H1	C	C1	H3	98.5°	24.1°
H1	C	C1	H4	23.0°	98.3°
H1	C	C4	H7	81.3°	121.4°
H5	C3	C4	H7	79.9°	145.6°
H6	C3	C4	H7	42.9°	23.0°
H7	C4	O2	H8	56.6°	58.6°

Release date:	2021-06-16
Definition date:	2020-08-25
Last modified:	2021-06-11
Release status:	REL
Processing site:	PDBE
Derived from:	7A6D