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Summary Geometry Related PDB entries

FF3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N4	C1	sing	1.39Å	1.33Å
N4	HN41	sing	0.97Å	1.00Å
N4	HN42	sing	0.97Å	1.00Å
C1	S1	sing	1.79Å	1.71Å	Aromatic
C1	N1	doub	1.33Å	1.33Å	Aromatic
S1	C2	sing	1.79Å	1.71Å	Aromatic
N1	N2	sing	1.26Å	1.24Å	Aromatic
N2	C2	doub	1.32Å	1.33Å	Aromatic
C2	C3	sing	1.51Å	1.53Å
C3	F1	sing	1.40Å	1.33Å
C3	F2	sing	1.40Å	1.33Å
C3	S2	sing	1.81Å	1.83Å
S2	O1	doub	1.42Å	1.50Å
S2	O2	doub	1.42Å	1.50Å
S2	N3	sing	1.66Å	1.63Å
N3	HN31	sing	0.97Å	1.00Å
N3	HN32	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N4	HN41	124.1°	119.9°
C1	N4	HN42	111.8°	120.0°
N4	C1	S1	125.8°	130.1°
N4	C1	N1	125.6°	130.1°
HN41	N4	HN42	124.1°	120.0°
S1	C1	N1	108.6°	99.9°
C1	S1	C2	90.2°	96.0°
C1	N1	N2	116.3°	121.8°
S1	C2	N2	108.3°	100.1°
S1	C2	C3	126.2°	130.0°
N1	N2	C2	116.7°	122.2°
N2	C2	C3	125.5°	130.0°
C2	C3	F1	110.0°	109.4°
C2	C3	F2	110.2°	109.4°
C2	C3	S2	110.5°	109.5°
F1	C3	F2	107.9°	109.5°
F1	C3	S2	109.4°	109.5°
F2	C3	S2	108.8°	109.5°
C3	S2	O1	108.6°	111.6°
C3	S2	O2	110.3°	111.6°
C3	S2	N3	109.6°	103.1°
O1	S2	O2	109.5°	122.1°
O1	S2	N3	109.2°	102.8°
O2	S2	N3	109.6°	102.8°
S2	N3	HN31	109.5°	120.0°
S2	N3	HN32	109.5°	120.0°
HN31	N3	HN32	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N4	HN41	HN42	180.0°	179.7°
N4	C1	S1	N1	180.0°	179.8°
N4	C1	S1	C2	179.9°	180.0°
N4	C1	N1	N2	179.9°	179.8°
HN41	N4	C1	S1	0.0°	0.0°
HN41	N4	C1	N1	180.0°	179.7°
HN42	N4	C1	S1	180.0°	179.7°
HN42	N4	C1	N1	0.0°	0.6°
S1	C1	N1	N2	0.1°	0.4°
C1	S1	C2	N2	0.0°	0.0°
C1	S1	C2	C3	179.3°	180.0°
N1	C1	S1	C2	0.1°	0.2°
C1	N1	N2	C2	0.0°	0.5°
S1	C2	N2	N1	0.0°	0.2°
S1	C2	N2	C3	179.4°	180.0°
S1	C2	C3	F1	163.2°	60.0°
S1	C2	C3	F2	44.4°	60.0°
S1	C2	C3	S2	75.9°	180.0°
N1	N2	C2	C3	179.4°	179.8°
N2	C2	C3	F1	16.0°	120.0°
N2	C2	C3	F2	134.9°	120.0°
N2	C2	C3	S2	104.8°	0.1°
C2	C3	F1	F2	120.2°	120.0°
C2	C3	F1	S2	121.6°	120.0°
C2	C3	F2	S2	121.3°	120.0°
C2	C3	S2	O1	178.0°	70.3°
C2	C3	S2	O2	62.0°	70.3°
C2	C3	S2	N3	58.7°	180.0°
F1	C3	F2	S2	118.6°	120.1°
F1	C3	S2	O1	60.7°	49.7°
F1	C3	S2	O2	59.3°	169.8°
F1	C3	S2	N3	180.0°	60.0°
F2	C3	S2	O1	57.0°	169.7°
F2	C3	S2	O2	176.9°	49.7°
F2	C3	S2	N3	62.3°	60.0°
C3	S2	O1	O2	120.5°	135.8°
C3	S2	O1	N3	119.5°	109.9°
C3	S2	O2	N3	120.8°	109.9°
C3	S2	N3	HN31	77.5°	0.0°
C3	S2	N3	HN32	42.5°	180.0°
O1	S2	O2	N3	119.8°	114.3°
O1	S2	N3	HN31	41.4°	116.1°
O1	S2	N3	HN32	161.4°	63.9°
O2	S2	N3	HN31	161.3°	116.2°
O2	S2	N3	HN32	78.7°	63.8°
S2	N3	HN31	HN32	120.0°	180.0°

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