D3F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.37Å	Aromatic
C1	C6	sing	1.38Å	1.40Å	Aromatic
C1	CL2	sing	1.74Å	1.72Å
C2	C3	sing	1.38Å	1.37Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	CL1	sing	1.74Å	1.55Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	S1	sing	1.76Å	1.75Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C7	sing	1.51Å	1.54Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C7	H73	sing	1.09Å	1.10Å
S1	O1	doub	1.42Å	1.52Å
S1	O2	doub	1.42Å	1.53Å
S1	C8	sing	1.76Å	1.76Å
C8	C9	sing	1.38Å	1.40Å	Aromatic
C8	C13	doub	1.38Å	1.40Å	Aromatic
C9	C10	doub	1.38Å	1.40Å	Aromatic
C9	N2	sing	1.48Å	1.33Å
C10	C11	sing	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C14	sing	1.51Å	1.54Å
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	N1	sing	1.48Å	1.34Å
N1	O3	sing	1.22Å	1.43Å
N1	O4	doub	1.22Å	1.44Å
C14	F1	sing	1.40Å	1.34Å
C14	F2	sing	1.40Å	1.35Å
C14	F3	sing	1.40Å	1.34Å
N2	O5	sing	1.22Å	1.43Å
N2	O6	doub	1.22Å	1.43Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.9°	120.0°
C2	C1	CL2	120.3°	120.0°
C1	C2	C3	121.4°	120.0°
C1	C2	H2	119.3°	120.0°
C6	C1	CL2	120.7°	120.0°
C1	C6	C5	118.9°	120.0°
C1	C6	C7	118.7°	120.0°
C3	C2	H2	119.3°	120.0°
C2	C3	C4	121.9°	120.0°
C2	C3	CL1	130.2°	120.0°
C4	C3	CL1	107.2°	120.0°
C3	C4	C5	116.2°	120.0°
C3	C4	S1	122.9°	120.0°
C5	C4	S1	121.0°	120.0°
C4	C5	C6	122.6°	120.0°
C4	C5	H5	118.7°	120.0°
C4	S1	O1	107.0°	105.8°
C4	S1	O2	103.7°	105.8°
C4	S1	C8	120.9°	107.4°
C6	C5	H5	118.7°	120.0°
C5	C6	C7	122.4°	120.0°
C6	C7	H71	109.5°	109.5°
C6	C7	H72	109.5°	109.5°
C6	C7	H73	109.5°	109.5°
H71	C7	H72	109.5°	109.5°
H71	C7	H73	109.4°	109.4°
H72	C7	H73	109.5°	109.5°
O1	S1	O2	105.8°	125.4°
O1	S1	C8	110.2°	105.8°
O2	S1	C8	108.1°	105.7°
S1	C8	C9	122.1°	120.0°
S1	C8	C13	121.0°	120.0°
C9	C8	C13	116.9°	120.0°
C8	C9	C10	122.1°	120.0°
C8	C9	N2	121.2°	120.0°
C8	C13	C12	121.1°	120.0°
C8	C13	N1	120.9°	120.0°
C10	C9	N2	116.7°	120.0°
C9	C10	C11	120.4°	120.0°
C9	C10	H10	119.8°	120.0°
C9	N2	O5	119.3°	120.0°
C9	N2	O6	120.1°	120.0°
C11	C10	H10	119.8°	120.0°
C10	C11	C12	118.2°	120.0°
C10	C11	C14	120.4°	120.0°
C12	C11	C14	121.4°	120.0°
C11	C12	C13	121.3°	120.0°
C11	C12	H12	119.3°	120.0°
C11	C14	F1	109.7°	109.4°
C11	C14	F2	111.8°	109.5°
C11	C14	F3	109.2°	109.5°
C13	C12	H12	119.3°	120.1°
C12	C13	N1	118.1°	120.0°
C13	N1	O3	119.8°	120.0°
C13	N1	O4	119.9°	120.0°
O3	N1	O4	120.3°	120.0°
F1	C14	F2	110.2°	109.5°
F1	C14	F3	107.9°	109.5°
F2	C14	F3	108.0°	109.5°
O5	N2	O6	120.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	CL2	178.8°	179.5°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	1.0°	0.2°
C1	C2	C3	CL1	170.6°	179.7°
C2	C1	C6	C5	3.0°	0.5°
C2	C1	C6	C7	176.0°	179.7°
C6	C1	C2	C3	3.0°	0.5°
C6	C1	C2	H2	177.0°	179.6°
C1	C6	C5	C4	1.0°	0.3°
C1	C6	C5	C7	178.9°	179.7°
C1	C6	C5	H5	179.0°	179.8°
C1	C6	C7	H71	61.1°	90.3°
C1	C6	C7	H72	178.8°	29.8°
C1	C6	C7	H73	58.8°	149.8°
CL2	C1	C2	C3	175.7°	180.0°
CL2	C1	C2	H2	4.2°	0.1°
CL2	C1	C6	C5	175.8°	179.9°
CL2	C1	C6	C7	5.2°	0.2°
C2	C3	C4	CL1	171.7°	179.9°
C2	C3	C4	C5	1.0°	0.1°
C2	C3	C4	S1	179.2°	179.9°
H2	C2	C3	C4	179.0°	179.9°
H2	C2	C3	CL1	9.4°	0.2°
C3	C4	C5	S1	179.8°	180.0°
C3	C4	C5	C6	1.0°	0.0°
C3	C4	C5	H5	179.0°	179.9°
C3	C4	S1	O1	74.9°	90.8°
C3	C4	S1	O2	36.7°	134.4°
C3	C4	S1	C8	157.9°	21.8°
CL1	C3	C4	C5	170.7°	179.9°
CL1	C3	C4	S1	9.0°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	178.0°	180.0°
C5	C4	S1	O1	104.8°	89.2°
C5	C4	S1	O2	143.6°	45.6°
C5	C4	S1	C8	22.3°	158.2°
S1	C4	C5	C6	179.2°	180.0°
S1	C4	C5	H5	0.8°	0.1°
C4	S1	O1	O2	110.2°	123.2°
C4	S1	O1	C8	133.3°	113.7°
C4	S1	O2	C8	129.5°	113.7°
C4	S1	C8	C9	47.9°	101.6°
C4	S1	C8	C13	135.1°	78.6°
C5	C6	C7	H71	119.9°	90.0°
C5	C6	C7	H72	0.1°	150.0°
C5	C6	C7	H73	120.1°	30.0°
H5	C5	C6	C7	2.0°	0.0°
C6	C7	H71	H72	120.0°	120.1°
C6	C7	H71	H73	120.0°	120.0°
C6	C7	H72	H73	120.0°	120.0°
H71	C7	H72	H73	120.0°	120.0°
O1	S1	O2	C8	118.0°	123.1°
O1	S1	C8	C9	77.8°	11.0°
O1	S1	C8	C13	99.1°	168.7°
O2	S1	C8	C9	167.0°	145.8°
O2	S1	C8	C13	16.0°	33.9°
S1	C8	C9	C13	177.1°	179.7°
S1	C8	C9	C10	175.8°	179.8°
S1	C8	C9	N2	5.4°	0.3°
S1	C8	C13	C12	175.9°	180.0°
S1	C8	C13	N1	4.8°	0.0°
C8	C9	C10	N2	178.9°	179.5°
C8	C9	C10	C11	0.5°	0.5°
C8	C9	C10	H10	179.5°	179.7°
C9	C8	C13	C12	1.2°	0.3°
C9	C8	C13	N1	178.1°	179.7°
C8	C9	N2	O5	74.4°	62.5°
C8	C9	N2	O6	104.2°	117.5°
C13	C8	C9	C10	1.3°	0.5°
C13	C8	C9	N2	177.6°	180.0°
C8	C13	C12	C11	0.3°	0.0°
C8	C13	C12	N1	179.3°	180.0°
C8	C13	C12	H12	179.7°	180.0°
C8	C13	N1	O3	77.9°	113.2°
C8	C13	N1	O4	102.7°	66.8°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	C12	0.4°	0.2°
C9	C10	C11	C14	179.4°	179.9°
C10	C9	N2	O5	106.6°	118.0°
C10	C9	N2	O6	74.7°	62.0°
N2	C9	C10	C11	178.4°	180.0°
N2	C9	C10	H10	1.6°	0.2°
C9	N2	O5	O6	178.6°	180.0°
C10	C11	C12	C14	178.9°	179.9°
C10	C11	C12	C13	0.5°	NaN°
C10	C11	C12	H12	179.5°	180.0°
C10	C11	C14	F1	175.4°	90.1°
C10	C11	C14	F2	62.0°	29.9°
C10	C11	C14	F3	57.4°	150.0°
H10	C10	C11	C12	179.6°	179.9°
H10	C10	C11	C14	0.7°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	N1	179.0°	179.9°
C12	C11	C14	F1	3.5°	90.0°
C12	C11	C14	F2	119.1°	150.0°
C12	C11	C14	F3	121.5°	30.0°
C14	C11	C12	C13	179.5°	179.9°
C14	C11	C12	H12	0.6°	0.1°
C11	C14	F1	F2	123.5°	120.0°
C11	C14	F1	F3	118.8°	120.0°
C11	C14	F2	F3	120.1°	120.0°
C12	C13	N1	O3	102.8°	66.7°
C12	C13	N1	O4	76.6°	113.2°
H12	C12	C13	N1	1.0°	0.1°
C13	N1	O3	O4	179.4°	180.0°
F1	C14	F2	F3	117.6°	120.0°

Definition date:	2006-05-15
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	2GZ7