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Summary Geometry Related PDB entries

GQS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C2	S1	sing	1.76Å	1.74Å	Aromatic
C2	N1	doub	1.29Å	1.28Å	Aromatic
S1	C3	sing	1.77Å	1.71Å	Aromatic
N1	N2	sing	1.26Å	1.39Å	Aromatic
C3	N2	doub	1.30Å	1.30Å	Aromatic
C3	N3	sing	1.39Å	1.36Å
N3	C4	sing	1.40Å	1.40Å
C9	C4	doub	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
F1	C8	sing	1.35Å	1.35Å
C8	C7	doub	1.39Å	1.36Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
N3	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	S1	122.6°	126.0°
C1	C2	N1	123.6°	126.1°
C2	C1	H5	109.5°	109.5°
C2	C1	H6	109.5°	109.5°
C2	C1	H7	109.5°	109.5°
S1	C2	N1	113.7°	107.9°
C2	S1	C3	86.2°	88.9°
C2	N1	N2	110.3°	118.0°
S1	C3	N2	111.8°	107.6°
S1	C3	N3	124.6°	126.2°
N1	N2	C3	110.3°	117.6°
N2	C3	N3	123.6°	126.2°
C3	N3	C4	127.7°	120.0°
C3	N3	H1	116.1°	120.1°
N3	C4	C9	116.3°	120.0°
N3	C4	C5	123.8°	120.1°
C4	N3	H1	116.2°	119.9°
C4	C9	C8	118.1°	119.9°
C9	C4	C5	119.9°	119.9°
C4	C9	H9	121.0°	120.0°
C9	C8	F1	117.0°	120.0°
C9	C8	C7	124.0°	120.0°
C8	C9	H9	121.0°	120.1°
C4	C5	C6	119.7°	120.0°
C4	C5	H2	120.2°	120.0°
F1	C8	C7	119.0°	120.0°
C8	C7	C6	117.4°	120.1°
C8	C7	H4	121.3°	119.9°
C5	C6	C7	121.0°	120.1°
C6	C5	H2	120.1°	120.1°
C5	C6	H3	119.5°	119.9°
C7	C6	H3	119.5°	119.9°
C6	C7	H4	121.3°	119.9°
H5	C1	H6	109.5°	109.5°
H5	C1	H7	109.4°	109.5°
H6	C1	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	S1	N1	177.1°	180.0°
C1	C2	S1	C3	179.5°	180.0°
C1	C2	N1	N2	163.9°	180.0°
C2	C1	H5	H6	120.0°	120.0°
C2	C1	H5	H7	120.0°	120.0°
C2	C1	H6	H7	120.0°	120.0°
S1	C2	N1	N2	13.2°	0.0°
C2	S1	C3	N2	18.4°	0.0°
C2	S1	C3	N3	160.2°	180.0°
S1	C2	C1	H5	0.0°	90.0°
S1	C2	C1	H6	120.0°	150.0°
S1	C2	C1	H7	120.0°	30.1°
N1	C2	S1	C3	2.3°	0.0°
C2	N1	N2	C3	27.5°	0.0°
N1	C2	C1	H5	176.8°	90.0°
N1	C2	C1	H6	63.2°	30.0°
N1	C2	C1	H7	56.8°	150.0°
S1	C3	N2	N1	29.6°	0.0°
S1	C3	N2	N3	178.6°	180.0°
S1	C3	N3	C4	164.5°	174.1°
S1	C3	N3	H1	15.5°	5.9°
N1	N2	C3	N3	149.1°	180.0°
N2	C3	N3	C4	13.9°	5.9°
N2	C3	N3	H1	166.0°	174.1°
C3	N3	C4	H1	180.0°	180.0°
C3	N3	C4	C9	37.6°	29.2°
C3	N3	C4	C5	138.9°	151.0°
N3	C4	C9	C5	176.6°	179.7°
N3	C4	C9	C8	177.0°	179.7°
N3	C4	C5	C6	176.7°	180.0°
N3	C4	C5	H2	3.3°	0.0°
N3	C4	C9	H9	2.9°	0.0°
C4	C9	C8	H9	180.0°	179.8°
C4	C9	C8	F1	179.5°	179.7°
C4	C9	C8	C7	0.3°	0.6°
C9	C4	C5	C6	0.4°	0.3°
C9	C4	C5	H2	179.6°	179.8°
C9	C4	N3	H1	142.5°	150.8°
C8	C9	C4	C5	0.5°	0.5°
C9	C8	F1	C7	179.2°	179.7°
C9	C8	C7	C6	0.2°	0.4°
C9	C8	C7	H4	179.8°	179.7°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	0.3°	0.0°
C4	C5	C6	H3	179.7°	180.0°
C5	C4	C9	H9	179.5°	179.7°
C5	C4	N3	H1	41.1°	28.9°
F1	C8	C7	C6	179.3°	180.0°
F1	C8	C7	H4	0.7°	0.0°
F1	C8	C9	H9	0.5°	0.0°
C8	C7	C6	C5	0.1°	0.1°
C8	C7	C6	H4	180.0°	179.9°
C8	C7	C6	H3	179.9°	179.9°
C7	C8	C9	H9	179.6°	179.7°
C5	C6	C7	H3	180.0°	180.0°
C5	C6	C7	H4	179.9°	180.0°
C7	C6	C5	H2	179.7°	180.0°
H2	C5	C6	H3	0.3°	0.0°
H3	C6	C7	H4	0.1°	0.0°
H5	C1	H6	H7	120.0°	120.0°

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