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Summary Geometry Related PDB entries

8S1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C10	sing	1.38Å	1.37Å
CL1	C9	sing	1.74Å	1.73Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.37Å	Aromatic
C9	C4	sing	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
N4	C1	trip	1.14Å	1.14Å
C10	C2	doub	1.39Å	1.39Å	Aromatic
C10	N2	sing	1.35Å	1.36Å	Aromatic
C1	C2	sing	1.43Å	1.42Å
C4	N2	sing	1.40Å	1.43Å
C4	C5	doub	1.39Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.42Å	1.36Å	Aromatic
N2	N1	sing	1.40Å	1.38Å	Aromatic
C3	N1	doub	1.30Å	1.32Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C10	C2	126.5°	126.4°
N3	C10	N2	126.4°	126.5°
C10	N3	H1	109.5°	120.0°
C10	N3	H2	109.4°	120.0°
CL1	C9	C8	118.5°	120.1°
CL1	C9	C4	121.4°	120.0°
C9	C8	C7	119.8°	120.1°
C8	C9	C4	120.1°	119.9°
C9	C8	H6	120.1°	119.9°
C8	C7	C6	119.9°	120.2°
C8	C7	H5	120.1°	119.9°
C7	C8	H6	120.1°	120.0°
C9	C4	N2	121.9°	120.1°
C9	C4	C5	119.9°	119.8°
C7	C6	C5	120.8°	120.1°
C7	C6	H4	119.6°	120.0°
C6	C7	H5	120.1°	119.9°
N4	C1	C2	179.9°	180.0°
C2	C10	N2	107.1°	107.1°
C10	C2	C1	125.7°	126.5°
C10	C2	C3	107.4°	107.0°
C10	N2	C4	125.9°	125.8°
C10	N2	N1	107.5°	108.5°
C1	C2	C3	126.9°	126.5°
N2	C4	C5	118.2°	120.1°
C4	N2	N1	126.7°	125.7°
C4	C5	C6	119.6°	120.0°
C4	C5	H3	120.2°	120.0°
C6	C5	H3	120.2°	120.0°
C5	C6	H4	119.6°	120.0°
C2	C3	N1	109.0°	108.2°
C2	C3	H7	125.5°	125.8°
N2	N1	C3	109.0°	109.2°
N1	C3	H7	125.5°	125.9°
H1	N3	H2	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C10	C2	N2	178.7°	180.0°
N3	C10	C2	C1	2.1°	0.0°
N3	C10	N2	C4	0.2°	0.1°
N3	C10	C2	C3	179.2°	180.0°
N3	C10	N2	N1	178.4°	179.9°
C10	N3	H1	H2	120.0°	180.0°
CL1	C9	C8	C4	178.0°	179.6°
CL1	C9	C8	C7	179.6°	180.0°
CL1	C9	C4	N2	2.1°	0.2°
CL1	C9	C4	C5	178.9°	180.0°
CL1	C9	C8	H6	0.4°	0.4°
C9	C8	C7	H6	180.0°	179.6°
C9	C8	C7	C6	0.7°	0.2°
C8	C9	C4	N2	180.0°	179.8°
C8	C9	C4	C5	1.0°	0.5°
C9	C8	C7	H5	179.2°	179.7°
C7	C8	C9	C4	1.6°	0.4°
C8	C7	C6	H5	180.0°	179.9°
C8	C7	C6	C5	0.8°	0.0°
C8	C7	C6	H4	179.2°	180.0°
C9	C4	N2	C10	53.4°	131.6°
C9	C4	N2	C5	179.0°	179.7°
C9	C4	C5	C6	0.5°	0.3°
C9	C4	N2	N1	128.3°	48.3°
C9	C4	C5	H3	179.5°	179.7°
C4	C9	C8	H6	178.4°	180.0°
C7	C6	C5	C4	1.4°	0.0°
C7	C6	C5	H4	180.0°	180.0°
C7	C6	C5	H3	178.6°	180.0°
C6	C7	C8	H6	179.3°	179.7°
N4	C1	C2	C10	86.1°	110.4°
N4	C1	C2	C3	92.4°	69.6°
C10	C2	C1	C3	178.5°	180.0°
C2	C10	N2	C4	178.9°	179.9°
C2	C10	N2	N1	0.4°	0.1°
C10	C2	C3	N1	1.2°	0.0°
C2	C10	N3	H1	180.0°	6.0°
C2	C10	N3	H2	60.0°	174.0°
C10	C2	C3	H7	178.8°	180.0°
N2	C10	C2	C1	179.2°	180.0°
C10	N2	C4	N1	178.3°	179.9°
C10	N2	C4	C5	125.6°	48.1°
N2	C10	C2	C3	0.5°	0.0°
C10	N2	N1	C3	1.1°	0.1°
N2	C10	N3	H1	1.5°	174.0°
N2	C10	N3	H2	118.5°	6.0°
C1	C2	C3	N1	179.9°	180.0°
C1	C2	C3	H7	0.1°	0.1°
N2	C4	C5	C6	178.5°	180.0°
C4	N2	N1	C3	179.6°	179.9°
N2	C4	C5	H3	1.5°	0.0°
C4	C5	C6	H3	180.0°	180.0°
C5	C4	N2	N1	52.7°	132.0°
C4	C5	C6	H4	178.6°	180.0°
C5	C6	C7	H5	179.2°	179.9°
C2	C3	N1	N2	1.4°	0.0°
C2	C3	N1	H7	180.0°	180.0°
N2	N1	C3	H7	178.6°	179.9°
H3	C5	C6	H4	1.4°	0.0°
H4	C6	C7	H5	0.8°	0.1°
H5	C7	C8	H6	0.8°	0.1°

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PDB entries from 2024-07-31

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