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Summary Geometry Related PDB entries

K2T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C2	C3	doub	1.39Å	1.38Å	Aromatic
C2	C7	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.37Å	1.38Å	Aromatic
C4	C5	doub	1.41Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C5	N10	sing	1.35Å	1.37Å	Aromatic
C6	C7	doub	1.39Å	1.38Å	Aromatic
C6	S8	sing	1.76Å	1.72Å	Aromatic
S8	C9	sing	1.76Å	1.72Å	Aromatic
C9	N10	doub	1.29Å	1.31Å	Aromatic
C9	N11	sing	1.38Å	1.35Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
N11	HN11	sing	0.97Å	1.00Å
N11	HN1A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.8°	120.0°
C1	C2	C7	118.7°	120.0°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.5°
C3	C2	C7	121.5°	120.0°
C2	C3	C4	122.7°	120.6°
C2	C3	H3	118.7°	119.7°
C2	C7	C6	115.8°	120.2°
C2	C7	H7	122.1°	119.9°
C3	C4	C5	116.8°	120.4°
C4	C3	H3	118.7°	119.6°
C3	C4	H4	121.6°	119.8°
C4	C5	C6	119.8°	118.4°
C4	C5	N10	125.2°	128.7°
C5	C4	H4	121.6°	119.8°
C6	C5	N10	115.1°	112.9°
C5	C6	C7	123.6°	120.4°
C5	C6	S8	108.9°	108.4°
C5	N10	C9	111.5°	117.9°
C7	C6	S8	127.5°	131.2°
C6	C7	H7	122.1°	119.9°
C6	S8	C9	90.6°	90.4°
S8	C9	N10	114.0°	110.4°
S8	C9	N11	120.9°	124.8°
N10	C9	N11	125.1°	124.8°
C9	N11	HN11	109.5°	120.0°
C9	N11	HN1A	109.5°	120.1°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.5°
HN11	N11	HN1A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	179.7°	179.7°
C1	C2	C3	C4	179.9°	180.0°
C1	C2	C7	C6	179.9°	179.8°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.1°
C2	C1	H1A	H1B	120.0°	120.1°
C1	C2	C3	H3	0.1°	0.0°
C1	C2	C7	H7	0.1°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C7	C6	0.5°	0.5°
C3	C2	C1	H1	89.8°	90.0°
C3	C2	C1	H1A	150.2°	150.0°
C3	C2	C1	H1B	30.2°	30.0°
C2	C3	C4	H4	179.8°	180.0°
C3	C2	C7	H7	179.5°	179.7°
C7	C2	C3	C4	0.3°	0.3°
C2	C7	C6	C5	0.2°	0.5°
C2	C7	C6	H7	180.0°	179.8°
C2	C7	C6	S8	179.6°	179.8°
C7	C2	C1	H1	89.9°	90.2°
C7	C2	C1	H1A	30.2°	29.7°
C7	C2	C1	H1B	150.2°	149.7°
C7	C2	C3	H3	179.7°	179.8°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.5°	0.0°
C3	C4	C5	N10	179.7°	180.0°
C4	C5	C6	N10	179.8°	180.0°
C4	C5	C6	C7	0.3°	0.3°
C4	C5	C6	S8	179.8°	180.0°
C4	C5	N10	C9	180.0°	180.0°
C5	C4	C3	H3	179.7°	180.0°
C5	C6	C7	S8	179.8°	179.7°
C5	C6	S8	C9	0.1°	0.0°
C6	C5	N10	C9	0.2°	0.0°
C6	C5	C4	H4	179.5°	180.0°
C5	C6	C7	H7	179.8°	179.7°
N10	C5	C6	C7	179.9°	179.8°
N10	C5	C6	S8	0.0°	0.0°
C5	N10	C9	S8	0.3°	0.0°
C5	N10	C9	N11	179.6°	180.0°
N10	C5	C4	H4	0.3°	0.1°
C7	C6	S8	C9	179.7°	179.7°
C6	S8	C9	N10	0.3°	0.0°
C6	S8	C9	N11	179.5°	180.0°
S8	C6	C7	H7	0.4°	0.1°
S8	C9	N10	N11	179.2°	180.0°
S8	C9	N11	HN11	0.0°	0.0°
S8	C9	N11	HN1A	120.0°	180.0°
N10	C9	N11	HN11	179.2°	180.0°
N10	C9	N11	HN1A	59.2°	0.1°
C9	N11	HN11	HN1A	120.0°	179.9°
H1	C1	H1A	H1B	119.9°	120.0°
H3	C3	C4	H4	0.2°	0.1°

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