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Summary Geometry Related PDB entries

H5B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C2	doub	1.22Å	1.35Å
O15	C14	sing	1.35Å	1.36Å
C2	O1	sing	1.35Å	1.21Å
C2	C4	sing	1.47Å	1.49Å
C14	C4	doub	1.39Å	1.42Å	Aromatic
C14	C13	sing	1.41Å	1.43Å	Aromatic
C4	C5	sing	1.41Å	1.43Å	Aromatic
C12	C13	doub	1.40Å	1.42Å	Aromatic
C12	C11	sing	1.36Å	1.37Å	Aromatic
C13	C8	sing	1.42Å	1.45Å	Aromatic
C5	C6	doub	1.36Å	1.37Å	Aromatic
C11	C10	doub	1.39Å	1.40Å	Aromatic
C8	C6	sing	1.41Å	1.43Å	Aromatic
C8	C9	doub	1.40Å	1.43Å	Aromatic
C6	BR7	sing	1.89Å	1.89Å
C10	C9	sing	1.36Å	1.37Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
O1	H4	sing	0.97Å	0.95Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
O15	H7	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C2	O1	117.3°	120.0°
O3	C2	C4	121.7°	120.0°
O15	C14	C4	120.5°	120.3°
O15	C14	C13	120.0°	120.4°
C14	O15	H7	109.5°	114.0°
O1	C2	C4	121.0°	120.0°
C2	O1	H4	109.5°	117.0°
C2	C4	C14	121.4°	119.8°
C2	C4	C5	119.6°	119.8°
C4	C14	C13	119.5°	119.3°
C14	C4	C5	119.1°	120.4°
C14	C13	C12	121.6°	121.1°
C14	C13	C8	119.9°	119.5°
C4	C5	C6	122.4°	120.9°
C4	C5	H1	118.8°	119.5°
C13	C12	C11	120.3°	119.7°
C12	C13	C8	118.5°	119.4°
C13	C12	H3	119.9°	120.1°
C12	C11	C10	121.1°	120.9°
C12	C11	H2	119.5°	119.6°
C11	C12	H3	119.9°	120.2°
C13	C8	C6	118.7°	119.7°
C13	C8	C9	118.8°	119.3°
C5	C6	C8	120.4°	120.2°
C5	C6	BR7	116.5°	119.9°
C6	C5	H1	118.8°	119.6°
C11	C10	C9	121.1°	121.0°
C10	C11	H2	119.4°	119.5°
C11	C10	H6	119.5°	119.5°
C6	C8	C9	122.5°	121.0°
C8	C6	BR7	123.1°	119.9°
C8	C9	C10	120.2°	119.7°
C8	C9	H5	119.9°	120.1°
C10	C9	H5	119.9°	120.1°
C9	C10	H6	119.5°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C2	O1	C4	179.3°	179.7°
O3	C2	C4	C14	0.2°	0.6°
O3	C2	C4	C5	179.4°	179.7°
O3	C2	O1	H4	0.0°	0.3°
O15	C14	C4	C2	0.5°	0.1°
O15	C14	C4	C13	179.6°	179.6°
O15	C14	C4	C5	179.9°	179.7°
O15	C14	C13	C12	0.3°	0.1°
O15	C14	C13	C8	179.8°	179.8°
O1	C2	C4	C14	179.5°	179.7°
O1	C2	C4	C5	0.2°	0.0°
C2	C4	C14	C5	179.6°	179.6°
C2	C4	C14	C13	179.8°	179.7°
C2	C4	C5	C6	179.9°	180.0°
C2	C4	C5	H1	0.1°	0.1°
C4	C2	O1	H4	179.3°	180.0°
C4	C14	C13	C12	179.9°	179.7°
C4	C14	C13	C8	0.1°	0.6°
C14	C4	C5	C6	0.3°	0.4°
C14	C4	C5	H1	179.7°	179.7°
C4	C14	O15	H7	0.6°	90.0°
C13	C14	C4	C5	0.2°	0.7°
C14	C13	C12	C8	180.0°	179.7°
C14	C13	C12	C11	179.7°	179.7°
C14	C13	C8	C6	0.1°	0.3°
C14	C13	C8	C9	180.0°	179.7°
C14	C13	C12	H3	0.3°	0.4°
C13	C14	O15	H7	179.8°	89.7°
C4	C5	C6	H1	180.0°	179.9°
C4	C5	C6	C8	0.3°	0.1°
C4	C5	C6	BR7	179.9°	179.9°
C13	C12	C11	H3	180.0°	180.0°
C13	C12	C11	C10	0.6°	0.0°
C12	C13	C8	C6	179.9°	180.0°
C12	C13	C8	C9	0.0°	0.0°
C13	C12	C11	H2	179.4°	180.0°
C11	C12	C13	C8	0.3°	0.0°
C12	C11	C10	H2	180.0°	180.0°
C12	C11	C10	C9	0.5°	0.0°
C12	C11	C10	H6	179.5°	180.0°
C13	C8	C6	C5	0.1°	0.0°
C13	C8	C6	C9	179.9°	180.0°
C13	C8	C6	BR7	179.7°	180.0°
C13	C8	C9	C10	0.1°	0.0°
C8	C13	C12	H3	179.7°	180.0°
C13	C8	C9	H5	179.8°	180.0°
C5	C6	C8	BR7	179.6°	180.0°
C5	C6	C8	C9	180.0°	180.0°
C11	C10	C9	C8	0.1°	0.0°
C11	C10	C9	H6	180.0°	180.0°
C10	C11	C12	H3	179.4°	180.0°
C11	C10	C9	H5	179.9°	180.0°
C6	C8	C9	C10	180.0°	180.0°
C8	C6	C5	H1	179.7°	180.0°
C6	C8	C9	H5	0.0°	0.1°
C9	C8	C6	BR7	0.4°	0.1°
C8	C9	C10	H5	180.0°	180.0°
C8	C9	C10	H6	179.8°	180.0°
BR7	C6	C5	H1	0.1°	0.0°
C9	C10	C11	H2	179.5°	180.0°
H2	C11	C12	H3	0.6°	0.0°
H2	C11	C10	H6	0.5°	0.0°
H5	C9	C10	H6	0.1°	0.0°

218500

數據於2024-04-17公開中

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