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Summary Geometry PCM/PTM Related PDB entries

TJN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	FE1	sing	1.90Å	1.99Å
O1	FE2	sing	1.90Å	1.80Å
O2	FE1	sing	1.90Å	1.69Å
O2	FE3	sing	1.90Å	1.93Å
S2	FE2	sing	2.33Å	2.32Å
S2	FE3	sing	2.33Å	2.19Å
S2	FE4	sing	2.33Å	2.17Å
S3	FE3	sing	2.33Å	2.25Å
S3	FE4	sing	2.33Å	2.19Å
FE1	S5	sing	2.33Å	2.42Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
FE1	O1	FE2	118.0°	118.7°
O1	FE1	O2	105.9°	109.5°
O1	FE1	S5	105.0°	109.5°
O1	FE2	S2	96.6°	109.5°
FE1	O2	FE3	124.9°	126.0°
O2	FE1	S5	125.7°	109.5°
O2	FE3	S2	111.6°	109.5°
O2	FE3	S3	120.2°	109.5°
FE2	S2	FE3	109.0°	105.6°
FE2	S2	FE4	102.4°	97.0°
FE3	S2	FE4	76.3°	70.5°
S2	FE3	S3	102.8°	109.5°
S2	FE4	S3	105.3°	109.5°
FE3	S3	FE4	74.6°	70.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	FE1	O2	S5	122.4°	120.0°
O1	FE1	O2	FE3	6.1°	15.1°
FE1	O1	FE2	S2	77.5°	64.4°
FE2	O1	FE1	O2	68.2°	49.8°
O1	FE2	S2	FE3	25.5°	20.2°
O1	FE2	S2	FE4	54.1°	51.4°
FE2	O1	FE1	S5	66.6°	70.2°
FE1	O2	FE3	S2	44.2°	50.7°
FE1	O2	FE3	S3	76.2°	69.3°
O2	FE3	S2	FE2	24.0°	27.6°
O2	FE3	S2	S3	130.1°	120.0°
O2	FE3	S2	FE4	122.6°	119.6°
O2	FE3	S3	FE4	117.2°	119.5°
FE3	O2	FE1	S5	128.5°	135.1°
FE2	S2	FE3	FE4	98.6°	92.0°
FE2	S2	FE3	S3	106.1°	92.5°
FE2	S2	FE4	S3	114.6°	104.6°
FE3	S2	FE4	S3	7.8°	0.5°

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