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Summary Geometry Related PDB entries

IV2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C1	C3	sing	1.37Å	1.38Å	Aromatic
C1	C8	doub	1.41Å	1.38Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	CL	sing	1.74Å	1.72Å
C4	C5	sing	1.38Å	1.37Å	Aromatic
C5	C6	doub	1.39Å	1.38Å	Aromatic
C6	C8	sing	1.40Å	1.38Å	Aromatic
C6	S	sing	1.76Å	1.72Å	Aromatic
C7	N1	doub	1.29Å	1.31Å	Aromatic
C7	N3	sing	1.38Å	1.35Å
C7	S	sing	1.76Å	1.72Å	Aromatic
C8	N1	sing	1.35Å	1.37Å	Aromatic
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
C2	H23C	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
N3	H31N	sing	0.97Å	1.00Å
N3	H32N	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	122.0°	119.8°
C2	C1	C8	121.5°	119.8°
C1	C2	H21C	109.5°	109.4°
C1	C2	H22C	109.5°	109.5°
C1	C2	H23C	109.5°	109.5°
C3	C1	C8	116.5°	120.4°
C1	C3	C4	122.8°	120.6°
C1	C3	CL	117.8°	119.7°
C1	C8	C6	120.3°	118.3°
C1	C8	N1	123.6°	128.7°
C4	C3	CL	119.4°	119.7°
C3	C4	C5	121.2°	120.0°
C3	C4	H4	119.4°	120.0°
C4	C5	C6	116.0°	120.2°
C5	C4	H4	119.4°	120.0°
C4	C5	H5	122.0°	119.9°
C5	C6	C8	123.2°	120.4°
C5	C6	S	128.8°	131.2°
C6	C5	H5	122.0°	119.8°
C8	C6	S	108.0°	108.4°
C6	C8	N1	116.0°	112.9°
C6	S	C7	91.0°	90.5°
N1	C7	N3	124.4°	124.8°
N1	C7	S	113.8°	110.4°
C7	N1	C8	111.1°	117.9°
N3	C7	S	121.7°	124.8°
C7	N3	H31N	109.5°	120.0°
C7	N3	H32N	109.5°	120.0°
H21C	C2	H22C	109.5°	109.5°
H21C	C2	H23C	109.5°	109.4°
H22C	C2	H23C	109.5°	109.5°
H31N	N3	H32N	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C8	179.8°	179.7°
C2	C1	C3	C4	179.8°	180.0°
C2	C1	C3	CL	0.1°	0.1°
C2	C1	C8	C6	179.9°	179.7°
C2	C1	C8	N1	0.4°	0.1°
C1	C2	H21C	H22C	120.0°	120.0°
C1	C2	H21C	H23C	120.0°	120.0°
C1	C2	H22C	H23C	120.0°	120.1°
C1	C3	C4	CL	179.9°	179.9°
C1	C3	C4	C5	0.0°	0.0°
C3	C1	C8	C6	0.1°	0.6°
C3	C1	C8	N1	179.8°	179.7°
C3	C1	C2	H21C	89.9°	90.0°
C3	C1	C2	H22C	150.1°	150.0°
C3	C1	C2	H23C	30.1°	30.0°
C1	C3	C4	H4	180.0°	179.9°
C8	C1	C3	C4	0.0°	0.3°
C8	C1	C3	CL	179.9°	179.7°
C1	C8	C6	C5	0.2°	0.6°
C1	C8	C6	N1	179.7°	179.7°
C1	C8	C6	S	179.9°	179.6°
C1	C8	N1	C7	179.7°	179.9°
C8	C1	C2	H21C	89.9°	90.3°
C8	C1	C2	H22C	30.1°	29.6°
C8	C1	C2	H23C	150.1°	149.7°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H5	179.9°	180.0°
CL	C3	C4	C5	179.9°	180.0°
CL	C3	C4	H4	0.1°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C8	0.2°	0.3°
C4	C5	C6	S	180.0°	179.9°
C5	C6	C8	S	179.8°	179.8°
C5	C6	S	C7	179.9°	179.5°
C5	C6	C8	N1	179.9°	179.7°
C6	C5	C4	H4	179.9°	179.9°
C6	C8	N1	C7	0.1°	0.2°
C8	C6	S	C7	0.3°	0.3°
C8	C6	C5	H5	179.8°	179.7°
C6	S	C7	N1	0.3°	0.4°
C6	S	C7	N3	179.5°	180.0°
S	C6	C8	N1	0.3°	0.1°
S	C6	C5	H5	0.0°	0.0°
N1	C7	N3	S	179.8°	179.5°
N1	C7	N3	H31N	0.0°	0.1°
N1	C7	N3	H32N	120.0°	179.9°
N3	C7	N1	C8	179.6°	180.0°
C7	N3	H31N	H32N	120.0°	180.0°
S	C7	N1	C8	0.2°	0.5°
S	C7	N3	H31N	179.8°	179.4°
S	C7	N3	H32N	60.2°	0.5°
H21C	C2	H22C	H23C	120.0°	120.0°
H4	C4	C5	H5	0.1°	0.0°

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