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Summary Geometry Related PDB entries

8S4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.42Å
O1	C2	sing	1.36Å	1.37Å
C3	C2	doub	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C9	sing	1.39Å	1.38Å	Aromatic
N3	N2	sing	1.29Å	1.35Å	Aromatic
N3	N4	doub	1.29Å	1.29Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
N2	C7	doub	1.31Å	1.31Å	Aromatic
N4	N1	sing	1.29Å	1.34Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C7	N1	sing	1.35Å	1.34Å	Aromatic
C5	C8	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
N1	C6	sing	1.47Å	1.47Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	118.0°	117.0°
O1	C1	H6	109.5°	109.4°
O1	C1	H7	109.5°	109.4°
O1	C1	H8	109.4°	109.5°
O1	C2	C3	117.7°	120.1°
O1	C2	C9	121.4°	120.0°
C2	C3	C4	119.3°	119.9°
C3	C2	C9	120.8°	119.9°
C2	C3	H9	120.4°	120.0°
C3	C4	C5	120.3°	120.1°
C3	C4	H1	119.8°	120.0°
C4	C3	H9	120.3°	120.0°
C2	C9	C8	120.2°	119.9°
C2	C9	H10	119.9°	120.0°
N2	N3	N4	108.4°	109.4°
N3	N2	C7	108.0°	108.0°
N3	N4	N1	108.1°	108.8°
C4	C5	C8	120.4°	120.1°
C4	C5	C6	116.9°	119.9°
C5	C4	H1	119.9°	120.0°
N2	C7	N1	107.7°	106.7°
N2	C7	H4	126.1°	126.6°
N4	N1	C7	107.8°	107.1°
N4	N1	C6	126.1°	126.4°
C9	C8	C5	119.1°	120.1°
C9	C8	H5	120.4°	119.9°
C8	C9	H10	119.9°	120.0°
C7	N1	C6	126.0°	126.4°
N1	C7	H4	126.1°	126.7°
C8	C5	C6	122.8°	120.0°
C5	C8	H5	120.5°	120.0°
C5	C6	N1	106.2°	109.5°
C5	C6	H2	110.3°	109.5°
C5	C6	H3	110.3°	109.5°
N1	C6	H2	110.3°	109.5°
N1	C6	H3	110.3°	109.5°
H2	C6	H3	109.5°	109.4°
H6	C1	H7	109.5°	109.5°
H6	C1	H8	109.5°	109.5°
H7	C1	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	3.5°	0.8°
C1	O1	C2	C9	176.4°	180.0°
O1	C1	H6	H7	120.0°	120.0°
O1	C1	H6	H8	120.0°	120.0°
O1	C1	H7	H8	120.0°	120.0°
O1	C2	C3	C9	179.9°	179.2°
O1	C2	C3	C4	179.9°	179.7°
O1	C2	C9	C8	179.8°	180.0°
C2	O1	C1	H6	180.0°	180.0°
C2	O1	C1	H7	60.0°	60.0°
C2	O1	C1	H8	60.0°	60.0°
O1	C2	C3	H9	0.1°	0.8°
O1	C2	C9	H10	0.2°	0.9°
C2	C3	C4	H9	180.0°	179.5°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C9	C8	0.1°	0.8°
C2	C3	C4	H1	179.8°	179.7°
C3	C2	C9	H10	179.9°	180.0°
C4	C3	C2	C9	0.2°	0.5°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C8	0.2°	0.2°
C3	C4	C5	C6	179.3°	179.7°
C2	C9	C8	H10	180.0°	179.2°
C2	C9	C8	C5	0.5°	0.5°
C2	C9	C8	H5	179.5°	179.4°
C9	C2	C3	H9	179.8°	180.0°
N2	N3	N4	N1	0.4°	0.4°
N3	N2	C7	N1	0.5°	0.0°
N3	N2	C7	H4	179.5°	180.0°
N4	N3	N2	C7	0.1°	0.2°
N3	N4	N1	C7	0.8°	0.3°
N3	N4	N1	C6	179.4°	179.9°
C4	C5	C8	C9	0.5°	0.1°
C4	C5	C8	C6	179.1°	179.9°
C4	C5	C6	N1	79.7°	89.9°
C4	C5	C6	H2	39.7°	30.1°
C4	C5	C6	H3	160.8°	150.0°
C4	C5	C8	H5	179.5°	179.9°
C5	C4	C3	H9	179.8°	179.5°
N2	C7	N1	N4	0.8°	0.2°
N2	C7	N1	H4	180.0°	180.0°
N2	C7	N1	C6	179.4°	180.0°
N4	N1	C7	C6	178.6°	179.8°
N4	N1	C6	C5	40.7°	55.2°
N4	N1	C6	H2	160.2°	64.7°
N4	N1	C6	H3	78.8°	175.3°
N4	N1	C7	H4	179.2°	179.8°
C9	C8	C5	H5	180.0°	180.0°
C9	C8	C5	C6	179.6°	180.0°
C7	N1	C6	C5	137.7°	125.0°
C7	N1	C6	H2	18.2°	115.0°
C7	N1	C6	H3	102.8°	5.0°
C8	C5	C6	N1	99.4°	90.0°
C8	C5	C4	H1	179.8°	179.9°
C8	C5	C6	H2	141.1°	150.0°
C8	C5	C6	H3	20.1°	30.1°
C5	C8	C9	H10	179.5°	179.7°
C5	C6	N1	H2	119.5°	120.0°
C5	C6	N1	H3	119.5°	120.0°
C6	C5	C4	H1	0.7°	0.0°
C5	C6	H2	H3	121.5°	120.0°
C6	C5	C8	H5	0.4°	0.0°
N1	C6	H2	H3	121.5°	120.0°
C6	N1	C7	H4	0.6°	0.1°
H1	C4	C3	H9	0.2°	0.2°
H5	C8	C9	H10	0.5°	0.3°
H6	C1	H7	H8	120.0°	120.0°

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