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Summary Geometry Related PDB entries

ZTI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C8	sing	1.39Å	1.33Å
C8	N2	doub	1.30Å	1.33Å	Aromatic
C8	S1	sing	1.76Å	1.67Å	Aromatic
N2	C6	sing	1.33Å	1.35Å	Aromatic
S1	C7	sing	1.76Å	1.69Å	Aromatic
C6	C7	doub	1.34Å	1.35Å	Aromatic
C6	C5	sing	1.48Å	1.35Å
N1	C5	doub	1.33Å	1.36Å	Aromatic
N1	C1	sing	1.32Å	1.42Å	Aromatic
C5	C4	sing	1.40Å	1.42Å	Aromatic
C1	C2	doub	1.38Å	1.41Å	Aromatic
C4	C3	doub	1.38Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H31	sing	1.08Å	1.08Å
N3	H33	sing	0.97Å	1.00Å
N3	H32	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C8	N2	126.4°	125.3°
N3	C8	S1	125.7°	125.3°
C8	N3	H33	109.5°	119.9°
C8	N3	H32	109.5°	120.0°
N2	C8	S1	107.9°	109.4°
C8	N2	C6	116.4°	116.9°
C8	S1	C7	94.3°	90.1°
N2	C6	C7	112.8°	115.2°
N2	C6	C5	120.8°	122.4°
S1	C7	C6	108.6°	108.3°
S1	C7	H7	125.7°	125.9°
C7	C6	C5	126.4°	122.4°
C6	C7	H7	125.7°	125.8°
C6	C5	N1	118.2°	119.7°
C6	C5	C4	124.4°	119.7°
C5	N1	C1	124.4°	121.6°
N1	C5	C4	117.4°	120.5°
N1	C1	C2	117.6°	120.9°
N1	C1	H1	121.2°	119.6°
C5	C4	C3	119.9°	119.1°
C5	C4	H4	120.0°	120.5°
C1	C2	C3	119.5°	119.4°
C2	C1	H1	121.2°	119.5°
C1	C2	H2	120.3°	120.3°
C4	C3	C2	121.2°	118.5°
C4	C3	H31	119.4°	120.7°
C3	C4	H4	120.0°	120.5°
C3	C2	H2	120.3°	120.3°
C2	C3	H31	119.4°	120.7°
H33	N3	H32	109.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C8	N2	S1	179.5°	180.0°
N3	C8	N2	C6	179.8°	180.0°
N3	C8	S1	C7	179.9°	180.0°
C8	N3	H33	H32	120.0°	180.0°
N2	C8	S1	C7	0.3°	0.0°
C8	N2	C6	C7	0.0°	0.0°
C8	N2	C6	C5	179.7°	180.0°
N2	C8	N3	H33	0.0°	0.0°
N2	C8	N3	H32	120.0°	179.9°
S1	C8	N2	C6	0.3°	0.0°
C8	S1	C7	C6	0.3°	0.1°
S1	C8	N3	H33	179.5°	180.0°
S1	C8	N3	H32	59.5°	0.0°
C8	S1	C7	H7	179.7°	180.0°
N2	C6	C7	S1	0.2°	0.1°
N2	C6	C7	C5	179.6°	180.0°
N2	C6	C5	N1	0.4°	179.9°
N2	C6	C5	C4	179.9°	0.6°
N2	C6	C7	H7	179.8°	180.0°
S1	C7	C6	H7	180.0°	179.9°
S1	C7	C6	C5	179.4°	180.0°
C7	C6	C5	N1	180.0°	0.0°
C7	C6	C5	C4	0.6°	179.4°
C6	C5	N1	C4	179.5°	179.4°
C6	C5	N1	C1	179.8°	180.0°
C6	C5	C4	C3	179.9°	179.8°
C6	C5	C4	H4	0.1°	0.3°
C5	C6	C7	H7	0.6°	0.1°
C5	N1	C1	C2	0.2°	0.0°
N1	C5	C4	C3	0.4°	0.8°
C5	N1	C1	H1	179.8°	179.7°
N1	C5	C4	H4	179.6°	179.7°
C1	N1	C5	C4	0.3°	0.5°
N1	C1	C2	H1	180.0°	179.7°
N1	C1	C2	C3	0.3°	0.3°
N1	C1	C2	H2	179.7°	179.7°
C5	C4	C3	H4	180.0°	179.5°
C5	C4	C3	C2	0.5°	0.5°
C5	C4	C3	H31	179.5°	179.5°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	H31	179.6°	180.0°
C4	C3	C2	H31	180.0°	180.0°
C4	C3	C2	H2	179.6°	180.0°
C3	C2	C1	H1	179.8°	180.0°
C2	C3	C4	H4	179.5°	180.0°
H1	C1	C2	H2	0.2°	0.0°
H2	C2	C3	H31	0.4°	0.0°
H31	C3	C4	H4	0.5°	0.0°

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