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Summary Geometry Related PDB entries

RQM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
FE1	S2	sing	0.00Å	2.30Å
FE1	S4	sing	0.00Å	2.30Å
FE1	S3	sing	0.00Å	2.39Å
FE2	S3	sing	0.00Å	2.31Å
FE3	S1	sing	0.00Å	2.36Å
FE3	S2	sing	0.00Å	2.33Å
FE3	S4	sing	0.00Å	2.26Å
FE4	S1	sing	0.00Å	2.35Å
FE4	S2	sing	0.00Å	2.21Å
S1	NI	sing	0.00Å	2.26Å
S3	FE4	sing	0.00Å	2.44Å
S4	NI	sing	0.00Å	2.41Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	FE1	S4	106.9°	90.0°
S2	FE1	S3	88.8°	90.0°
FE1	S2	FE3	69.5°	90.0°
FE1	S2	FE4	84.1°	90.0°
S4	FE1	S3	123.9°	90.0°
FE1	S4	FE3	70.8°	90.0°
FE1	S4	NI	74.6°	90.0°
FE1	S3	FE2	88.8°	90.0°
FE1	S3	FE4	77.5°	90.0°
FE2	S3	FE4	112.6°	90.0°
S1	FE3	S2	106.5°	90.0°
S1	FE3	S4	112.3°	90.0°
FE3	S1	FE4	68.8°	90.0°
FE3	S1	NI	66.7°	90.0°
S2	FE3	S4	107.0°	90.0°
FE3	S2	FE4	71.7°	90.0°
FE3	S4	NI	65.8°	90.0°
S1	FE4	S2	111.0°	90.0°
FE4	S1	NI	80.3°	90.0°
S1	FE4	S3	113.8°	90.0°
S2	FE4	S3	89.5°	90.0°
S1	NI	S4	110.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	FE1	S4	S3	100.3°	90.0°
S2	FE1	S3	FE2	144.9°	90.0°
FE1	S2	FE3	S1	101.6°	90.0°
FE1	S2	FE3	FE4	90.5°	90.0°
S2	FE1	S4	FE3	18.8°	90.0°
FE1	S2	FE4	S1	81.8°	90.0°
S2	FE1	S3	FE4	31.4°	90.0°
S2	FE1	S4	NI	88.0°	90.0°
S4	FE1	S3	FE2	35.2°	90.0°
FE1	S4	FE3	S1	98.0°	90.0°
FE1	S4	FE3	NI	81.3°	90.0°
S4	FE1	S2	FE4	90.9°	90.0°
FE1	S4	NI	S1	92.7°	90.0°
S4	FE1	S3	FE4	78.3°	90.0°
FE1	S3	FE2	FE4	75.9°	90.0°
S3	FE1	S2	FE3	107.0°	90.0°
S3	FE1	S4	FE3	81.5°	90.0°
FE1	S3	FE4	S1	80.1°	90.0°
S3	FE1	S4	NI	12.3°	90.0°
FE2	S3	FE4	S1	3.3°	90.0°
FE2	S3	FE4	S2	116.1°	90.0°
S1	FE3	S2	S4	120.2°	90.0°
FE3	S1	FE4	NI	68.6°	90.0°
S1	FE3	S2	FE4	11.1°	90.0°
FE3	S1	FE4	S3	87.6°	90.0°
S1	FE3	S4	NI	16.7°	90.0°
S2	FE3	S1	NI	99.0°	90.0°
FE3	S2	FE4	S3	103.9°	90.0°
S2	FE3	S4	NI	99.8°	90.0°
S4	FE3	S1	FE4	106.1°	90.0°
S4	FE3	S2	FE4	109.1°	90.0°
S1	FE4	S2	S3	115.4°	90.0°
FE4	S1	NI	S4	87.3°	90.0°
S2	FE4	S1	NI	80.2°	90.0°
NI	S1	FE4	S3	19.0°	90.0°

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