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Summary Geometry Related PDB entries

A1H9T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C1	sing	1.35Å	1.35Å
C1	C2	doub	1.38Å	1.37Å	Aromatic
C2	C3	sing	1.38Å	1.37Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.48Å	1.50Å
C7	O1	doub	1.21Å	1.22Å
C7	N1	sing	1.35Å	1.36Å
N1	C8	sing	1.39Å	1.35Å
C8	N2	doub	1.30Å	1.30Å	Aromatic
N2	N3	sing	1.26Å	1.38Å	Aromatic
N3	C9	doub	1.29Å	1.29Å	Aromatic
C9	S1	sing	1.77Å	1.72Å	Aromatic
C1	C6	sing	1.40Å	1.38Å	Aromatic
C8	S1	sing	1.76Å	1.73Å	Aromatic
N1	H5	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C1	C2	117.6°	120.1°
F1	C1	C6	118.9°	120.1°
C1	C2	C3	118.8°	120.1°
C2	C1	C6	123.5°	119.8°
C1	C2	H1	120.6°	120.0°
C2	C3	C4	119.9°	120.3°
C3	C2	H1	120.6°	120.0°
C2	C3	H2	120.1°	119.8°
C3	C4	C5	120.2°	120.3°
C3	C4	H3	119.9°	119.8°
C4	C3	H2	120.0°	119.9°
C4	C5	C6	121.4°	119.9°
C5	C4	H3	119.9°	119.9°
C4	C5	H4	119.3°	120.1°
C5	C6	C7	120.6°	120.2°
C5	C6	C1	116.1°	119.6°
C6	C5	H4	119.3°	120.0°
C6	C7	O1	122.0°	120.0°
C6	C7	N1	117.2°	120.0°
C7	C6	C1	123.3°	120.2°
O1	C7	N1	120.8°	120.0°
C7	N1	C8	122.5°	120.0°
C7	N1	H5	118.7°	120.0°
N1	C8	N2	121.6°	126.1°
N1	C8	S1	123.7°	126.2°
C8	N1	H5	118.7°	120.0°
C8	N2	N3	111.0°	117.6°
N2	C8	S1	114.6°	107.7°
N2	N3	C9	112.1°	118.0°
N3	C9	S1	114.8°	107.8°
N3	C9	H6	122.6°	126.1°
C9	S1	C8	85.9°	88.9°
S1	C9	H6	122.6°	126.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C1	C2	C6	179.9°	179.7°
F1	C1	C2	C3	180.0°	179.9°
F1	C1	C6	C5	179.9°	179.7°
F1	C1	C6	C7	0.1°	0.3°
F1	C1	C2	H1	0.0°	0.2°
C1	C2	C3	H1	180.0°	179.8°
C1	C2	C3	C4	0.3°	0.5°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	C7	179.8°	180.0°
C1	C2	C3	H2	179.8°	180.0°
C2	C3	C4	H2	180.0°	179.5°
C2	C3	C4	C5	0.6°	0.5°
C3	C2	C1	C6	0.1°	0.2°
C2	C3	C4	H3	179.5°	179.8°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	C6	0.5°	0.2°
C3	C4	C5	H4	179.5°	179.8°
C4	C3	C2	H1	179.7°	179.7°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	179.9°	180.0°
C4	C5	C6	C1	0.1°	0.0°
C5	C4	C3	H2	179.5°	180.0°
C5	C6	C7	C1	180.0°	180.0°
C5	C6	C7	O1	10.5°	180.0°
C5	C6	C7	N1	170.0°	0.0°
C6	C5	C4	H3	179.6°	179.9°
C6	C7	O1	N1	179.5°	180.0°
C6	C7	N1	C8	135.5°	180.0°
C6	C7	N1	H5	44.4°	0.3°
C7	C6	C5	H4	0.1°	0.0°
O1	C7	N1	C8	44.9°	0.0°
O1	C7	C6	C1	169.5°	0.0°
O1	C7	N1	H5	135.1°	179.7°
C7	N1	C8	H5	180.0°	179.7°
C7	N1	C8	N2	73.0°	0.3°
N1	C7	C6	C1	10.0°	180.0°
C7	N1	C8	S1	109.0°	179.7°
N1	C8	N2	S1	178.2°	180.0°
N1	C8	N2	N3	168.4°	180.0°
N1	C8	S1	C9	175.3°	180.0°
C8	N2	N3	C9	13.8°	0.1°
N2	C8	S1	C9	2.8°	0.0°
N2	C8	N1	H5	107.0°	179.9°
N2	N3	C9	S1	12.0°	0.1°
N3	N2	C8	S1	9.8°	0.0°
N2	N3	C9	H6	168.0°	180.0°
N3	C9	S1	H6	180.0°	179.9°
N3	C9	S1	C8	5.5°	0.0°
C1	C6	C5	H4	179.9°	180.0°
C6	C1	C2	H1	179.9°	179.9°
S1	C8	N1	H5	71.0°	0.1°
C8	S1	C9	H6	174.5°	179.9°
H3	C4	C5	H4	0.4°	0.1°
H3	C4	C3	H2	0.5°	0.3°
H1	C2	C3	H2	0.3°	0.2°

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PDB entries from 2024-10-09

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