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Summary Geometry Related PDB entries

I3C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
I3	C6	sing	2.09Å	2.10Å
I2	C4	sing	2.09Å	2.10Å
I1	C2	sing	2.10Å	2.10Å
O8	C7	doub	1.21Å	1.24Å
O9	C7	sing	1.35Å	1.25Å
C10	C3	sing	1.48Å	1.51Å
C10	O11	sing	1.35Å	1.25Å
C10	O12	doub	1.21Å	1.25Å
N13	C5	sing	1.40Å	1.40Å
C1	C6	doub	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C1	C7	sing	1.48Å	1.51Å
C6	C5	sing	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.39Å	1.42Å	Aromatic
C4	C3	sing	1.40Å	1.39Å	Aromatic
C3	C2	doub	1.39Å	1.40Å	Aromatic
O9	HO9	sing	0.97Å	0.95Å
N13	HN13	sing	0.97Å	1.00Å
N13	HN1A	sing	0.97Å	1.00Å
O11	HO11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
I3	C6	C1	118.4°	120.0°
I3	C6	C5	121.1°	120.0°
I2	C4	C5	117.1°	119.9°
I2	C4	C3	119.4°	120.0°
I1	C2	C1	120.7°	120.1°
I1	C2	C3	119.7°	120.1°
O8	C7	O9	129.0°	120.0°
O8	C7	C1	110.4°	120.0°
O9	C7	C1	120.5°	120.0°
C7	O9	HO9	109.5°	117.0°
C3	C10	O11	114.8°	120.0°
C3	C10	O12	122.7°	120.0°
C10	C3	C4	122.7°	120.0°
C10	C3	C2	119.0°	120.1°
O11	C10	O12	122.6°	120.1°
C10	O11	HO11	109.5°	116.9°
N13	C5	C6	123.8°	119.9°
N13	C5	C4	119.3°	119.9°
C5	N13	HN13	109.5°	119.9°
C5	N13	HN1A	109.5°	119.9°
C6	C1	C2	121.3°	119.9°
C6	C1	C7	120.7°	120.0°
C1	C6	C5	120.5°	120.1°
C2	C1	C7	118.0°	120.1°
C1	C2	C3	119.6°	119.8°
C6	C5	C4	116.9°	120.2°
C5	C4	C3	123.5°	120.1°
C4	C3	C2	118.2°	119.9°
HN13	N13	HN1A	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
I3	C6	C5	N13	1.9°	0.0°
I3	C6	C1	C5	180.0°	180.0°
I3	C6	C1	C2	178.5°	180.0°
I3	C6	C1	C7	3.1°	0.2°
I3	C6	C5	C4	179.9°	179.9°
I2	C4	C3	C10	0.0°	0.0°
I2	C4	C5	N13	2.7°	0.0°
I2	C4	C5	C6	179.1°	179.9°
I2	C4	C5	C3	180.0°	180.0°
I2	C4	C3	C2	179.9°	180.0°
I1	C2	C3	C10	2.9°	0.0°
I1	C2	C1	C6	176.4°	180.0°
I1	C2	C1	C3	178.8°	180.0°
I1	C2	C1	C7	5.1°	0.2°
I1	C2	C3	C4	177.2°	180.0°
O8	C7	O9	C1	179.0°	180.0°
O8	C7	C1	C6	98.7°	90.0°
O8	C7	C1	C2	82.8°	90.2°
O8	C7	O9	HO9	0.0°	0.0°
O9	C7	C1	C6	82.1°	90.0°
O9	C7	C1	C2	96.4°	89.8°
C3	C10	O11	O12	179.4°	180.0°
C10	C3	C2	C1	178.4°	180.0°
C10	C3	C4	C5	180.0°	180.0°
C10	C3	C4	C2	179.9°	180.0°
C3	C10	O11	HO11	179.4°	180.0°
O11	C10	C3	C4	85.7°	90.0°
O11	C10	C3	C2	94.2°	90.0°
O12	C10	C3	C4	94.9°	90.0°
O12	C10	C3	C2	85.2°	90.0°
O12	C10	O11	HO11	0.0°	0.0°
N13	C5	C6	C1	178.0°	180.0°
N13	C5	C6	C4	178.1°	179.9°
N13	C5	C4	C3	177.3°	180.0°
C5	N13	HN13	HN1A	120.0°	179.9°
C6	C1	C2	C7	178.5°	179.8°
C1	C6	C5	C4	0.1°	0.1°
C6	C1	C2	C3	2.3°	0.0°
C2	C1	C6	C5	1.5°	0.1°
C1	C2	C3	C4	1.5°	0.0°
C7	C1	C6	C5	176.9°	179.7°
C7	C1	C2	C3	176.1°	179.8°
C1	C7	O9	HO9	179.0°	180.0°
C6	C5	C4	C3	0.9°	0.1°
C6	C5	N13	HN13	124.3°	0.0°
C6	C5	N13	HN1A	115.7°	179.9°
C5	C4	C3	C2	0.1°	0.0°
C4	C5	N13	HN13	53.8°	179.9°
C4	C5	N13	HN1A	66.2°	0.0°

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