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Summary Geometry Related PDB entries

BY1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N04	C14	trip	1.14Å	1.12Å
C14	C13	sing	1.43Å	1.47Å
C13	C12	doub	1.33Å	1.36Å
C12	H1	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C12	S1	sing	1.76Å	50.46Å
S1	O2	doub	1.42Å	0.00Å
S1	O1	doub	1.42Å	0.00Å
S1	C1	sing	1.76Å	0.00Å
C1	C2	sing	1.38Å	0.00Å	Aromatic
C2	C3	doub	1.38Å	0.00Å	Aromatic
C3	C4	sing	1.38Å	0.00Å	Aromatic
C4	C5	doub	1.38Å	0.00Å	Aromatic
C5	C6	sing	1.38Å	0.00Å	Aromatic
C6	C1	doub	1.38Å	0.00Å	Aromatic
C4	C7	sing	1.51Å	0.00Å
C2	H2	sing	1.08Å	0.00Å
C3	H3	sing	1.08Å	0.00Å
C5	H5	sing	1.08Å	0.00Å
C6	H6	sing	1.08Å	0.00Å
C7	H7	sing	1.09Å	0.00Å
C7	H8	sing	1.09Å	0.00Å
C7	H9	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N04	C14	C13	178.9°	179.9°
C14	C13	C12	117.8°	120.0°
C14	C13	H4	121.1°	120.0°
C13	C12	H1	151.6°	120.1°
C12	C13	H4	121.1°	120.1°
C13	C12	S1	56.8°	120.0°
H1	C12	S1	151.6°	120.0°
C12	S1	O2	90.0°	106.4°
C12	S1	O1	90.0°	106.4°
C12	S1	C1	90.0°	107.2°
O2	S1	O1	90.0°	123.2°
O2	S1	C1	90.0°	106.4°
O1	S1	C1	90.0°	106.4°
S1	C1	C2	90.0°	120.0°
S1	C1	C6	90.0°	120.0°
C1	C2	C3	90.0°	120.0°
C2	C1	C6	90.0°	120.0°
C1	C2	H2	90.0°	120.0°
C2	C3	C4	90.0°	120.0°
C3	C2	H2	90.0°	120.0°
C2	C3	H3	90.0°	120.0°
C3	C4	C5	90.0°	120.0°
C3	C4	C7	90.0°	120.0°
C4	C3	H3	90.0°	120.0°
C4	C5	C6	90.0°	120.0°
C5	C4	C7	90.0°	120.0°
C4	C5	H5	90.0°	120.1°
C5	C6	C1	90.0°	120.0°
C6	C5	H5	90.0°	120.0°
C5	C6	H6	90.0°	120.0°
C1	C6	H6	90.0°	120.0°
C4	C7	H7	90.0°	109.4°
C4	C7	H8	90.0°	109.5°
C4	C7	H9	90.0°	109.5°
H7	C7	H8	90.0°	109.4°
H7	C7	H9	90.0°	109.5°
H8	C7	H9	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N04	C14	C13	C12	19.1°	138.6°
N04	C14	C13	H4	160.9°	41.4°
C14	C13	C12	H4	180.0°	180.0°
C14	C13	C12	H1	51.8°	0.0°
C14	C13	C12	S1	128.2°	179.7°
C13	C12	H1	S1	180.0°	179.7°
C13	C12	S1	O2	90.0°	131.2°
C13	C12	S1	O1	90.0°	1.8°
C13	C12	S1	C1	90.0°	115.3°
H1	C12	C13	H4	128.2°	NaN°
H1	C12	S1	O2	90.0°	48.5°
H1	C12	S1	O1	90.0°	178.5°
H1	C12	S1	C1	90.0°	65.0°
H4	C13	C12	S1	51.8°	0.3°
C12	S1	O2	O1	90.0°	123.0°
C12	S1	O2	C1	90.0°	114.0°
C12	S1	O1	C1	90.0°	114.1°
C12	S1	C1	C2	90.0°	90.0°
C12	S1	C1	C6	90.0°	90.3°
O2	S1	O1	C1	90.0°	122.9°
O2	S1	C1	C2	90.0°	23.5°
O2	S1	C1	C6	90.0°	156.2°
O1	S1	C1	C2	90.0°	156.5°
O1	S1	C1	C6	90.0°	23.3°
S1	C1	C2	C6	90.0°	179.7°
S1	C1	C2	C3	90.0°	180.0°
S1	C1	C6	C5	90.0°	179.8°
S1	C1	C2	H2	90.0°	0.1°
S1	C1	C6	H6	90.0°	0.2°
C1	C2	C3	H2	90.0°	179.9°
C1	C2	C3	C4	90.0°	0.1°
C2	C1	C6	C5	90.0°	0.5°
C1	C2	C3	H3	90.0°	180.0°
C2	C1	C6	H6	90.0°	179.9°
C2	C3	C4	H3	90.0°	180.0°
C2	C3	C4	C5	90.0°	0.0°
C3	C2	C1	C6	90.0°	0.3°
C2	C3	C4	C7	90.0°	179.9°
C3	C4	C5	C7	90.0°	179.9°
C3	C4	C5	C6	90.0°	0.3°
C4	C3	C2	H2	90.0°	180.0°
C3	C4	C5	H5	90.0°	179.9°
C3	C4	C7	H7	90.0°	90.1°
C3	C4	C7	H8	90.0°	150.0°
C3	C4	C7	H9	90.0°	29.9°
C4	C5	C6	H5	90.0°	179.8°
C4	C5	C6	C1	90.0°	0.5°
C5	C4	C3	H3	90.0°	180.0°
C4	C5	C6	H6	90.0°	180.0°
C5	C4	C7	H7	90.0°	90.1°
C5	C4	C7	H8	90.0°	29.9°
C5	C4	C7	H9	90.0°	149.9°
C5	C6	C1	H6	90.0°	179.6°
C6	C5	C4	C7	90.0°	179.9°
C6	C1	C2	H2	90.0°	179.8°
C1	C6	C5	H5	90.0°	179.7°
C7	C4	C3	H3	90.0°	0.1°
C7	C4	C5	H5	90.0°	0.0°
C4	C7	H7	H8	90.0°	119.9°
C4	C7	H7	H9	90.0°	120.0°
C4	C7	H8	H9	90.0°	120.1°
H2	C2	C3	H3	90.0°	0.0°
H5	C5	C6	H6	90.0°	0.1°
H7	C7	H8	H9	90.0°	120.0°

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PDB entries from 2024-08-07

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