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Summary Geometry Related PDB entries

BF8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	FE5	sing	0.00Å	2.05Å
S1	FE3	sing	0.00Å	2.22Å
S1	FE4	sing	0.00Å	2.18Å
S2	FE1	sing	0.00Å	2.22Å
S2	FE3	sing	0.00Å	2.23Å
S2	FE4	sing	0.00Å	2.24Å
S3	FE1	sing	0.00Å	2.18Å
S3	FE4	sing	0.00Å	2.28Å
S3	FE5	sing	0.00Å	2.18Å
S4	FE1	sing	0.00Å	2.29Å
S4	FE3	sing	0.00Å	2.23Å
S4	NI	sing	0.00Å	2.05Å
NI	S1	sing	0.00Å	2.41Å
O	NI	sing	0.00Å	2.60Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	FE5	S3	131.5°	90.0°
FE5	O	NI	86.4°	90.0°
FE3	S1	FE4	70.8°	90.0°
S1	FE3	S2	107.6°	90.0°
S1	FE3	S4	101.1°	90.0°
FE3	S1	NI	70.4°	90.0°
S1	FE4	S2	108.7°	90.0°
S1	FE4	S3	107.2°	90.0°
FE4	S1	NI	115.4°	90.0°
FE1	S2	FE3	65.4°	90.0°
FE1	S2	FE4	69.2°	90.0°
S2	FE1	S3	105.5°	90.0°
S2	FE1	S4	110.8°	90.0°
FE3	S2	FE4	69.6°	90.0°
S2	FE3	S4	112.7°	90.0°
S2	FE4	S3	101.5°	90.0°
FE1	S3	FE4	69.1°	90.0°
FE1	S3	FE5	97.4°	90.0°
S3	FE1	S4	116.1°	90.0°
FE4	S3	FE5	110.1°	90.0°
FE1	S4	FE3	64.1°	90.0°
FE1	S4	NI	110.4°	90.0°
FE3	S4	NI	77.2°	90.0°
S4	NI	S1	100.6°	90.0°
S4	NI	O	75.1°	90.0°
S1	NI	O	120.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	FE5	S3	FE1	10.4°	90.0°
O	FE5	S3	FE4	80.9°	90.0°
FE5	O	NI	S4	93.3°	90.0°
FE5	O	NI	S1	0.4°	90.0°
FE3	S1	FE4	NI	56.0°	90.0°
S1	FE3	S2	FE1	89.6°	90.0°
S1	FE3	S2	S4	110.6°	90.0°
FE3	S1	FE4	S2	14.1°	90.0°
FE3	S1	FE4	S3	94.9°	90.0°
S1	FE3	S4	FE1	94.0°	90.0°
FE3	S1	NI	S4	25.3°	90.0°
FE3	S1	NI	O	104.1°	90.0°
S1	FE4	S2	FE1	84.8°	90.0°
S1	FE4	S2	S3	112.8°	90.0°
S1	FE4	S3	FE1	85.4°	90.0°
S1	FE4	S3	FE5	5.0°	90.0°
FE4	S1	FE3	S4	104.2°	90.0°
FE4	S1	NI	S4	30.9°	90.0°
FE4	S1	NI	O	47.9°	90.0°
FE1	S2	FE3	FE4	75.7°	90.0°
S2	FE1	S3	S4	123.2°	90.0°
FE1	S2	FE4	S3	28.0°	90.0°
S2	FE1	S3	FE5	138.1°	90.0°
FE1	S2	FE3	S4	21.0°	90.0°
S2	FE1	S4	NI	84.0°	90.0°
FE3	S2	FE1	S3	106.3°	90.0°
FE3	S2	FE4	S3	98.5°	90.0°
S2	FE3	S4	NI	141.1°	90.0°
S2	FE3	S1	NI	141.5°	90.0°
S2	FE4	S3	FE5	119.0°	90.0°
FE4	S2	FE1	S4	96.5°	90.0°
FE4	S2	FE3	S4	96.7°	90.0°
S2	FE4	S1	NI	70.2°	90.0°
FE1	S3	FE4	FE5	90.4°	90.0°
S3	FE1	S4	FE3	100.0°	90.0°
S3	FE1	S4	NI	36.3°	90.0°
FE4	S3	FE1	S4	93.8°	90.0°
S3	FE4	S1	NI	38.8°	90.0°
FE5	S3	FE1	S4	15.0°	90.0°
S3	FE5	O	NI	67.1°	90.0°
FE1	S4	FE3	NI	120.5°	90.0°
FE1	S4	NI	S1	31.6°	90.0°
FE1	S4	NI	O	86.9°	90.0°
FE3	S4	NI	O	142.7°	90.0°
S4	NI	S1	O	78.8°	90.0°

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