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Summary Geometry Related PDB entries

I1Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C9	doub	1.30Å	1.30Å	Aromatic
N2	N1	sing	1.29Å	1.39Å	Aromatic
C9	N3	sing	1.38Å	1.34Å	Aromatic
N1	C8	doub	1.31Å	1.30Å	Aromatic
N3	C8	sing	1.36Å	1.36Å	Aromatic
N3	C5	sing	1.40Å	1.40Å	Aromatic
C8	S1	sing	1.77Å	1.74Å	Aromatic
C4	C5	sing	1.40Å	1.38Å	Aromatic
C4	C3	doub	1.37Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.41Å	Aromatic
S1	C6	sing	1.77Å	1.76Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C2	C7	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C4	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
C3	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

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	N2	N1	108.3°	110.1°
N2	C9	N3	109.0°	107.5°
N2	C9	H3	125.5°	126.2°
N2	N1	C8	106.5°	109.4°
C9	N3	C8	106.7°	104.7°
C9	N3	C5	140.6°	138.4°
N3	C9	H3	125.5°	126.3°
N1	C8	N3	109.6°	108.3°
N1	C8	S1	134.7°	144.8°
C8	N3	C5	112.7°	116.9°
N3	C8	S1	115.7°	106.9°
N3	C5	C4	129.0°	127.2°
N3	C5	C6	110.2°	115.1°
C8	S1	C6	87.0°	94.8°
C5	C4	C3	118.0°	120.7°
C4	C5	C6	120.9°	117.6°
C5	C4	H1	121.0°	119.7°
C4	C3	C2	122.1°	120.8°
C3	C4	H1	121.0°	119.6°
C4	C3	H4	119.0°	119.6°
C5	C6	S1	114.4°	106.3°
C5	C6	C7	120.2°	121.5°
S1	C6	C7	125.4°	132.2°
C3	C2	C7	119.4°	119.5°
C3	C2	C1	120.6°	120.3°
C2	C3	H4	119.0°	119.6°
C6	C7	C2	119.5°	119.8°
C6	C7	H2	120.3°	120.1°
C7	C2	C1	120.0°	120.2°
C2	C7	H2	120.3°	120.1°
C2	C1	H5	109.5°	109.5°
C2	C1	H6	109.5°	109.5°
C2	C1	H7	109.5°	109.5°
H5	C1	H6	109.4°	109.5°
H5	C1	H7	109.5°	109.5°
H6	C1	H7	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C9	N3	H3	180.0°	180.0°
C9	N2	N1	C8	0.9°	0.1°
N2	C9	N3	C8	0.3°	0.0°
N2	C9	N3	C5	178.5°	180.0°
N1	N2	C9	N3	0.7°	0.1°
N2	N1	C8	N3	0.8°	0.0°
N2	N1	C8	S1	179.2°	180.0°
N1	N2	C9	H3	179.3°	179.9°
C9	N3	C8	N1	0.4°	0.0°
C9	N3	C8	C5	178.8°	180.0°
C9	N3	C8	S1	179.7°	180.0°
C9	N3	C5	C4	0.1°	0.0°
C9	N3	C5	C6	178.4°	180.0°
N1	C8	N3	S1	180.0°	180.0°
N1	C8	N3	C5	178.4°	180.0°
N1	C8	S1	C6	178.2°	180.0°
C8	N3	C5	C4	178.1°	180.0°
C8	N3	C5	C6	0.3°	0.0°
N3	C8	S1	C6	1.8°	0.0°
C8	N3	C9	H3	179.8°	179.9°
C5	N3	C8	S1	1.6°	0.0°
N3	C5	C4	C6	178.2°	180.0°
N3	C5	C4	C3	178.4°	180.0°
N3	C5	C6	S1	1.1°	0.0°
N3	C5	C6	C7	178.5°	180.0°
N3	C5	C4	H1	1.6°	0.3°
C5	N3	C9	H3	1.5°	0.1°
C8	S1	C6	C5	1.6°	0.0°
C8	S1	C6	C7	177.9°	180.0°
C5	C4	C3	H1	180.0°	179.7°
C4	C5	C6	S1	179.6°	180.0°
C5	C4	C3	C2	0.1°	0.0°
C4	C5	C6	C7	0.0°	0.0°
C5	C4	C3	H4	179.9°	179.9°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C2	H4	180.0°	180.0°
C4	C3	C2	C7	0.1°	0.1°
C4	C3	C2	C1	179.5°	179.9°
C5	C6	S1	C7	179.6°	180.0°
C5	C6	C7	C2	0.3°	0.0°
C6	C5	C4	H1	179.8°	179.7°
C5	C6	C7	H2	179.8°	180.0°
S1	C6	C7	C2	179.8°	180.0°
S1	C6	C7	H2	0.2°	0.0°
C3	C2	C7	C6	0.3°	0.1°
C3	C2	C7	C1	179.6°	179.8°
C2	C3	C4	H1	179.9°	179.6°
C3	C2	C7	H2	179.7°	180.0°
C3	C2	C1	H5	90.2°	90.0°
C3	C2	C1	H6	149.8°	150.0°
C3	C2	C1	H7	29.9°	30.1°
C6	C7	C2	H2	180.0°	180.0°
C6	C7	C2	C1	179.4°	179.9°
C7	C2	C3	H4	179.9°	179.9°
C7	C2	C1	H5	90.2°	89.8°
C7	C2	C1	H6	29.8°	30.2°
C7	C2	C1	H7	149.8°	150.1°
C1	C2	C7	H2	0.6°	0.1°
C1	C2	C3	H4	0.4°	0.1°
C2	C1	H5	H6	120.0°	120.0°
C2	C1	H5	H7	120.0°	120.0°
C2	C1	H6	H7	120.0°	120.0°
H1	C4	C3	H4	0.2°	0.4°
H5	C1	H6	H7	120.0°	120.0°

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