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Summary Geometry Related PDB entries

BTY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	doub	1.32Å	1.33Å
C1	N6	sing	1.37Å	1.38Å
C1	N11	sing	1.36Å	1.31Å
C3	O12	doub	1.22Å	1.34Å
C3	N2	sing	1.34Å	1.33Å
C3	N4	sing	1.35Å	1.35Å
C5	N4	sing	1.39Å	1.33Å
C5	C9	doub	1.36Å	1.31Å	Aromatic
C5	N6	sing	1.37Å	1.42Å	Aromatic
C8	C9	sing	1.40Å	1.33Å	Aromatic
C8	C10	sing	1.51Å	1.52Å
C8	N7	doub	1.31Å	1.33Å	Aromatic
N7	N6	sing	1.40Å	1.22Å	Aromatic
N4	HN4	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
N11	H111	sing	0.97Å	1.00Å
N11	H112	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	N6	116.8°	120.3°
N2	C1	N11	121.4°	119.9°
C1	N2	C3	121.1°	121.4°
N6	C1	N11	121.7°	119.8°
C1	N6	C5	121.2°	119.3°
C1	N6	N7	130.5°	133.1°
C1	N11	H111	109.4°	119.9°
C1	N11	H112	125.3°	120.0°
O12	C3	N2	114.9°	119.7°
O12	C3	N4	120.5°	119.7°
N2	C3	N4	124.6°	120.7°
C3	N4	C5	117.2°	119.2°
C3	N4	HN4	121.4°	120.3°
N4	C5	C9	133.1°	133.4°
N4	C5	N6	119.1°	119.1°
C5	N4	HN4	121.4°	120.5°
C9	C5	N6	107.8°	107.5°
C5	C9	C8	103.3°	107.8°
C5	C9	H9	128.3°	126.1°
C5	N6	N7	108.4°	107.6°
C9	C8	C10	125.9°	125.7°
C9	C8	N7	113.0°	108.7°
C8	C9	H9	128.3°	126.1°
C10	C8	N7	121.1°	125.7°
C8	C10	H101	109.5°	109.5°
C8	C10	H102	109.5°	109.5°
C8	C10	H103	109.4°	109.4°
C8	N7	N6	107.5°	108.4°
H101	C10	H102	109.5°	109.5°
H101	C10	H103	109.4°	109.5°
H102	C10	H103	109.5°	109.5°
H111	N11	H112	125.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	N6	N11	176.2°	179.8°
C1	N2	C3	O12	178.1°	180.0°
C1	N2	C3	N4	1.2°	0.0°
N2	C1	N6	C5	1.2°	0.0°
N2	C1	N6	N7	178.3°	179.9°
N2	C1	N11	H111	2.0°	0.0°
N2	C1	N11	H112	178.0°	180.0°
N6	C1	N2	C3	2.1°	0.0°
C1	N6	C5	N4	0.7°	0.1°
C1	N6	C5	C9	179.5°	180.0°
C1	N6	C5	N7	179.6°	179.9°
C1	N6	N7	C8	179.8°	179.9°
N6	C1	N11	H111	178.0°	179.7°
N6	C1	N11	H112	2.0°	0.2°
N11	C1	N2	C3	178.3°	179.8°
N11	C1	N6	C5	177.4°	179.7°
N11	C1	N6	N7	2.1°	0.2°
C1	N11	H111	H112	180.0°	179.9°
O12	C3	N2	N4	179.3°	180.0°
O12	C3	N4	C5	180.0°	179.9°
O12	C3	N4	HN4	0.0°	0.0°
N2	C3	N4	C5	0.8°	0.0°
N2	C3	N4	HN4	179.2°	180.0°
C3	N4	C5	HN4	180.0°	179.9°
C3	N4	C5	C9	179.9°	180.0°
C3	N4	C5	N6	1.6°	0.1°
N4	C5	C9	N6	178.6°	179.9°
N4	C5	C9	C8	179.3°	180.0°
N4	C5	N6	N7	179.7°	180.0°
N4	C5	C9	H9	0.7°	0.0°
C5	C9	C8	H9	180.0°	180.0°
C5	C9	C8	C10	179.9°	180.0°
C5	C9	C8	N7	0.3°	0.1°
C9	C5	N6	N7	0.9°	0.1°
C9	C5	N4	HN4	0.1°	0.1°
N6	C5	C9	C8	0.6°	0.1°
C5	N6	N7	C8	0.7°	0.0°
N6	C5	N4	HN4	178.4°	180.0°
N6	C5	C9	H9	179.4°	179.9°
C9	C8	C10	N7	179.6°	179.9°
C9	C8	N7	N6	0.3°	0.1°
C9	C8	C10	H101	2.7°	90.0°
C9	C8	C10	H102	117.3°	150.0°
C9	C8	C10	H103	122.7°	30.0°
C10	C8	N7	N6	179.3°	180.0°
C10	C8	C9	H9	0.2°	0.0°
C8	C10	H101	H102	120.0°	120.0°
C8	C10	H101	H103	120.0°	119.9°
C8	C10	H102	H103	120.0°	120.0°
N7	C8	C9	H9	179.8°	179.9°
N7	C8	C10	H101	177.7°	90.1°
N7	C8	C10	H102	62.3°	30.0°
N7	C8	C10	H103	57.7°	150.0°
H101	C10	H102	H103	120.0°	120.0°

221716

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