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Summary Geometry Related PDB entries

XCC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
FE1	S2	sing	2.19Å	2.26Å
FE1	S4	sing	2.21Å	2.31Å
FE1	S3	sing	2.21Å	2.34Å
FE2	S3	sing	2.19Å	1.94Å
FE3	S1	sing	2.21Å	2.32Å
FE3	S2	sing	2.19Å	2.31Å
FE3	S4	sing	2.21Å	2.26Å
FE4	S1	sing	2.20Å	2.28Å
FE4	S2	sing	2.19Å	2.32Å
FE4	S3	sing	2.20Å	2.28Å
S1	NI	sing	2.48Å	2.27Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	FE1	S4	103.4°	82.9°
S2	FE1	S3	102.5°	84.8°
FE1	S2	FE3	74.4°	88.5°
FE1	S2	FE4	74.9°	86.2°
S4	FE1	S3	109.7°	147.2°
FE1	S4	FE3	74.4°	87.7°
FE1	S3	FE2	104.7°	175.6°
FE1	S3	FE4	74.1°	85.6°
FE2	S3	FE4	130.1°	90.0°
S1	FE3	S2	101.6°	84.8°
S1	FE3	S4	104.4°	147.2°
FE3	S1	FE4	76.7°	85.6°
FE3	S1	NI	75.0°	175.6°
S2	FE3	S4	103.5°	82.9°
FE3	S2	FE4	76.1°	86.3°
S1	FE4	S2	102.2°	84.9°
S1	FE4	S3	107.1°	150.4°
FE4	S1	NI	89.3°	90.0°
S2	FE4	S3	102.3°	84.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	FE1	S4	S3	108.8°	68.8°
S2	FE1	S3	FE2	147.4°	31.7°
FE1	S2	FE3	S1	91.9°	118.1°
FE1	S2	FE3	FE4	77.9°	86.3°
S2	FE1	S4	FE3	16.1°	31.2°
FE1	S2	FE4	S1	91.5°	120.4°
S2	FE1	S3	FE4	19.2°	31.5°
S4	FE1	S3	FE2	38.0°	36.6°
FE1	S4	FE3	S1	90.1°	37.6°
S4	FE1	S2	FE4	95.2°	117.8°
S4	FE1	S3	FE4	90.1°	36.8°
FE1	S3	FE2	FE4	81.4°	0.2°
S3	FE1	S2	FE3	98.3°	118.1°
S3	FE1	S4	FE3	92.7°	37.6°
FE1	S3	FE4	S1	88.4°	38.7°
FE2	S3	FE4	S1	7.7°	141.3°
FE2	S3	FE4	S2	114.7°	148.5°
S1	FE3	S2	S4	108.0°	149.5°
FE3	S1	FE4	NI	74.7°	180.0°
S1	FE3	S2	FE4	14.0°	31.7°
FE3	S1	FE4	S3	92.9°	38.7°
FE3	S2	FE4	S3	96.5°	120.4°
S2	FE3	S1	NI	107.1°	31.8°
S4	FE3	S1	FE4	93.1°	36.7°
S4	FE3	S2	FE4	94.0°	117.8°
S4	FE3	S1	NI	0.2°	36.5°
S1	FE4	S2	S3	110.8°	152.2°
S2	FE4	S1	NI	88.9°	148.4°
S3	FE4	S1	NI	18.2°	141.3°

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