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Summary Geometry Related PDB entries

3S9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C12	N11	sing	1.46Å	1.46Å
C12	C13	sing	1.47Å	1.47Å
N11	C9	sing	1.35Å	1.33Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C6	C1	sing	1.38Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.51Å
O8	C9	sing	1.35Å	1.45Å
O8	C7	sing	1.45Å	1.43Å
C9	O10	doub	1.21Å	1.22Å
C13	N14	trip	1.14Å	1.16Å
C12	H1	sing	1.09Å	1.10Å
C12	H2	sing	1.09Å	1.10Å
N11	H3	sing	0.97Å	1.00Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	119.6°	120.0°
C4	C3	C2	120.2°	120.0°
C4	C3	H7	119.9°	120.0°
C3	C4	H8	120.2°	120.0°
C4	C5	C6	120.0°	120.0°
C5	C4	H8	120.2°	120.0°
C4	C5	H9	120.0°	120.0°
C3	C2	C1	120.1°	120.0°
C3	C2	H6	120.0°	120.0°
C2	C3	H7	119.9°	120.0°
C5	C6	C1	120.4°	120.0°
C6	C5	H9	120.0°	120.0°
C5	C6	H10	119.8°	120.0°
N11	C12	C13	114.4°	109.5°
C12	N11	C9	127.8°	120.0°
N11	C12	H1	108.2°	109.5°
N11	C12	H2	108.2°	109.4°
C12	N11	H3	116.1°	120.0°
C12	C13	N14	179.6°	180.0°
C13	C12	H1	108.2°	109.4°
C13	C12	H2	108.2°	109.4°
N11	C9	O8	119.7°	120.0°
N11	C9	O10	122.8°	120.0°
C9	N11	H3	116.1°	120.0°
C2	C1	C6	119.7°	120.0°
C2	C1	C7	120.9°	120.0°
C1	C2	H6	119.9°	119.9°
C6	C1	C7	119.5°	120.0°
C1	C6	H10	119.8°	120.0°
C1	C7	O8	110.8°	109.4°
C1	C7	H4	109.1°	109.5°
C1	C7	H5	109.1°	109.5°
C9	O8	C7	118.9°	117.0°
O8	C9	O10	117.5°	120.0°
O8	C7	H4	109.2°	109.5°
O8	C7	H5	109.2°	109.4°
H1	C12	H2	109.4°	109.5°
H4	C7	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H8	180.0°	179.9°
C4	C3	C2	H7	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C2	C1	0.0°	0.0°
C4	C3	C2	H6	180.0°	179.7°
C3	C4	C5	H9	179.9°	180.0°
C5	C4	C3	C2	0.0°	0.0°
C4	C5	C6	H9	180.0°	180.0°
C4	C5	C6	C1	0.4°	0.0°
C5	C4	C3	H7	180.0°	180.0°
C4	C5	C6	H10	179.6°	180.0°
C3	C2	C1	H6	180.0°	179.7°
C3	C2	C1	C6	0.2°	0.0°
C3	C2	C1	C7	179.7°	179.7°
C2	C3	C4	H8	180.0°	179.9°
C5	C6	C1	C2	0.4°	0.0°
C5	C6	C1	H10	180.0°	179.9°
C5	C6	C1	C7	179.9°	179.7°
C6	C5	C4	H8	179.8°	180.0°
N11	C12	C13	H1	120.7°	120.1°
N11	C12	C13	H2	120.7°	119.9°
C12	N11	C9	H3	180.0°	179.9°
C12	N11	C9	O8	178.9°	180.0°
C12	N11	C9	O10	1.5°	0.1°
N11	C12	C13	N14	171.8°	35.9°
N11	C12	H1	H2	117.7°	120.0°
C13	C12	N11	C9	95.4°	180.0°
C13	C12	H1	H2	117.8°	119.9°
C13	C12	N11	H3	84.6°	0.1°
N11	C9	O8	O10	179.6°	179.9°
N11	C9	O8	C7	173.2°	180.0°
C9	N11	C12	H1	25.4°	59.9°
C9	N11	C12	H2	143.9°	60.1°
C2	C1	C6	C7	179.5°	179.7°
C2	C1	C7	O8	47.0°	90.0°
C2	C1	C7	H4	73.2°	30.0°
C2	C1	C7	H5	167.2°	150.0°
C1	C2	C3	H7	180.0°	180.0°
C2	C1	C6	H10	179.6°	180.0°
C6	C1	C7	O8	133.5°	90.3°
C6	C1	C7	H4	106.3°	149.7°
C6	C1	C7	H5	13.3°	29.7°
C6	C1	C2	H6	179.8°	179.7°
C1	C6	C5	H9	179.7°	179.9°
C1	C7	O8	C9	146.4°	180.0°
C1	C7	O8	H4	120.2°	120.0°
C1	C7	O8	H5	120.2°	120.0°
C1	C7	H4	H5	119.4°	120.0°
C7	C1	C2	H6	0.3°	0.0°
C7	C1	C6	H10	0.1°	0.3°
O8	C9	N11	H3	1.1°	0.1°
C9	O8	C7	H4	93.4°	59.9°
C9	O8	C7	H5	26.2°	60.1°
C7	O8	C9	O10	7.2°	0.1°
O8	C7	H4	H5	119.4°	120.0°
O10	C9	N11	H3	178.5°	180.0°
N14	C13	C12	H1	51.1°	84.2°
N14	C13	C12	H2	67.4°	155.8°
H1	C12	N11	H3	154.6°	120.0°
H2	C12	N11	H3	36.1°	120.0°
H6	C2	C3	H7	0.0°	0.3°
H7	C3	C4	H8	0.0°	0.0°
H8	C4	C5	H9	0.2°	0.0°
H9	C5	C6	H10	0.4°	0.0°

223166

PDB entries from 2024-07-31

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