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Summary Geometry Related PDB entries

NFO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
NI	O4	sing	2.00Å	1.63Å
FE	C3	sing	1.94Å	1.70Å
FE	C2	sing	1.94Å	1.91Å
FE	C1	sing	1.94Å	1.87Å
FE	O4	sing	1.79Å	1.98Å
C3	O3	doub	1.21Å	1.18Å
C3	H3	sing	1.08Å	1.10Å
C2	N2	trip	1.14Å	1.16Å
O1	C1	doub	1.21Å	1.17Å
C1	H1	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
NI	O4	FE	94.7°	106.8°
C3	FE	C2	87.4°	90.0°
C3	FE	C1	94.7°	90.0°
C3	FE	O4	174.6°	179.9°
FE	C3	O3	176.6°	120.0°
FE	C3	H3	172.4°	120.0°
C2	FE	C1	91.4°	180.0°
C2	FE	O4	87.3°	90.0°
FE	C2	N2	179.7°	180.0°
C1	FE	O4	85.5°	90.0°
FE	C1	O1	177.0°	120.1°
FE	C1	H1	175.0°	120.0°
O3	C3	H3	11.0°	120.0°
O1	C1	H1	8.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
NI	O4	FE	C3	136.3°	176.6°
NI	O4	FE	C2	137.2°	45.0°
NI	O4	FE	C1	131.2°	135.1°
C3	FE	C2	C1	94.7°	71.9°
C3	FE	C2	O4	179.9°	180.0°
C3	FE	C1	O4	174.6°	180.0°
FE	C3	O3	H3	180.0°	180.0°
C3	FE	C2	N2	50.7°	127.3°
C3	FE	C1	O1	118.1°	44.9°
C3	FE	C1	H1	62.1°	135.1°
C2	FE	C1	O4	87.1°	108.1°
C2	FE	C3	O3	45.6°	45.0°
C2	FE	C3	H3	134.5°	135.0°
C2	FE	C1	O1	154.5°	27.0°
C2	FE	C1	H1	25.3°	153.0°
C1	FE	C3	O3	45.6°	135.0°
C1	FE	C3	H3	134.3°	45.1°
C1	FE	C2	N2	44.0°	160.8°
FE	C1	O1	H1	179.9°	180.0°
O4	FE	C3	O3	46.5°	93.4°
O4	FE	C3	H3	133.6°	86.6°
O4	FE	C2	N2	129.4°	52.8°
O4	FE	C1	O1	67.3°	135.0°
O4	FE	C1	H1	112.5°	45.0°

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PDB entries from 2024-07-10

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