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Summary Geometry Related PDB entries

1X7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N11	C9	sing	1.35Å	1.35Å
C5	N6	doub	1.32Å	1.32Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
N6	C7	sing	1.32Å	1.33Å	Aromatic
C9	C4	sing	1.47Å	1.47Å
C9	O10	doub	1.22Å	1.21Å
C4	C3	doub	1.42Å	1.42Å	Aromatic
C7	N8	sing	1.38Å	1.38Å
C7	C2	doub	1.42Å	1.43Å	Aromatic
C3	C2	sing	1.40Å	1.40Å	Aromatic
C3	S12	sing	1.76Å	1.77Å	Aromatic
C2	C1	sing	1.45Å	1.45Å	Aromatic
C1	C13	doub	1.32Å	1.32Å	Aromatic
S12	C13	sing	1.75Å	1.75Å	Aromatic
C13	BR1	sing	1.89Å	1.89Å
C1	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N8	H3	sing	0.97Å	1.00Å
N8	H4	sing	0.97Å	1.00Å
N11	H5	sing	0.97Å	1.00Å
N11	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	C9	C4	120.5°	120.0°
N11	C9	O10	119.5°	120.0°
C9	N11	H5	120.0°	120.0°
C9	N11	H6	120.0°	120.0°
N6	C5	C4	121.0°	120.8°
C5	N6	C7	122.1°	122.5°
N6	C5	H2	119.5°	119.6°
C5	C4	C9	119.9°	120.5°
C5	C4	C3	119.3°	119.0°
C4	C5	H2	119.5°	119.6°
N6	C7	N8	118.9°	119.5°
N6	C7	C2	121.2°	121.1°
C4	C9	O10	120.0°	120.0°
C9	C4	C3	120.8°	120.5°
C4	C3	C2	118.3°	118.7°
C4	C3	S12	131.5°	131.5°
N8	C7	C2	119.8°	119.5°
C7	N8	H3	109.5°	120.0°
C7	N8	H4	109.4°	120.0°
C7	C2	C3	118.0°	118.0°
C7	C2	C1	130.7°	130.1°
C2	C3	S12	110.2°	109.8°
C3	C2	C1	111.3°	111.8°
C3	S12	C13	91.7°	92.2°
C2	C1	C13	114.7°	114.9°
C2	C1	H1	122.6°	122.6°
C1	C13	S12	112.1°	111.3°
C1	C13	BR1	125.7°	124.3°
C13	C1	H1	122.6°	122.6°
S12	C13	BR1	122.3°	124.4°
H3	N8	H4	109.5°	120.0°
H5	N11	H6	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	C9	C4	C5	6.0°	0.0°
N11	C9	C4	O10	179.1°	179.9°
N11	C9	C4	C3	171.5°	180.0°
C9	N11	H5	H6	180.0°	179.9°
N6	C5	C4	H2	180.0°	180.0°
N6	C5	C4	C9	179.2°	179.9°
N6	C5	C4	C3	1.7°	0.0°
C5	N6	C7	N8	180.0°	180.0°
C5	N6	C7	C2	0.6°	0.0°
C4	C5	N6	C7	0.8°	0.1°
C5	C4	C9	C3	177.5°	180.0°
C5	C4	C9	O10	174.9°	179.9°
C5	C4	C3	C2	1.1°	0.0°
C5	C4	C3	S12	178.9°	180.0°
N6	C7	N8	C2	179.4°	180.0°
N6	C7	C2	C3	1.1°	0.0°
N6	C7	C2	C1	179.2°	180.0°
C7	N6	C5	H2	179.2°	180.0°
N6	C7	N8	H3	0.0°	0.0°
N6	C7	N8	H4	120.0°	180.0°
C9	C4	C3	C2	178.6°	180.0°
C9	C4	C3	S12	1.3°	0.0°
C9	C4	C5	H2	0.8°	0.0°
C4	C9	N11	H5	179.1°	0.1°
C4	C9	N11	H6	0.9°	180.0°
O10	C9	C4	C3	7.6°	0.0°
O10	C9	N11	H5	0.0°	180.0°
O10	C9	N11	H6	180.0°	0.1°
C4	C3	C2	C7	0.2°	0.0°
C4	C3	C2	S12	180.0°	180.0°
C4	C3	C2	C1	180.0°	180.0°
C4	C3	S12	C13	179.4°	180.0°
C3	C4	C5	H2	178.4°	180.0°
N8	C7	C2	C3	179.5°	180.0°
N8	C7	C2	C1	0.2°	0.0°
C7	N8	H3	H4	120.0°	179.9°
C7	C2	C3	C1	179.8°	180.0°
C7	C2	C3	S12	179.8°	180.0°
C7	C2	C1	C13	179.4°	180.0°
C7	C2	C1	H1	0.6°	0.3°
C2	C7	N8	H3	179.4°	180.0°
C2	C7	N8	H4	59.4°	0.0°
C3	C2	C1	C13	0.8°	0.0°
C2	C3	S12	C13	0.6°	0.0°
C3	C2	C1	H1	179.2°	179.7°
S12	C3	C2	C1	0.0°	0.0°
C3	S12	C13	C1	1.1°	0.0°
C3	S12	C13	BR1	179.2°	179.7°
C2	C1	C13	H1	180.0°	179.7°
C2	C1	C13	S12	1.3°	0.0°
C2	C1	C13	BR1	179.0°	179.7°
C1	C13	S12	BR1	179.7°	179.7°
S12	C13	C1	H1	178.7°	179.7°
BR1	C13	C1	H1	1.0°	0.0°

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