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Summary Geometry Related PDB entries

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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	N9	doub	1.31Å	1.31Å	Aromatic
C10	N11	sing	1.36Å	1.35Å	Aromatic
N9	N8	sing	1.29Å	1.33Å	Aromatic
N11	C7	sing	1.37Å	1.35Å	Aromatic
N8	C7	doub	1.31Å	1.31Å	Aromatic
C7	C5	sing	1.48Å	1.53Å
C4	C5	doub	1.39Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
BR1	C3	sing	1.89Å	1.94Å
C3	C2	doub	1.39Å	1.38Å	Aromatic
C6	N13	sing	1.39Å	1.45Å
C6	C1	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
N11	H5	sing	0.97Å	1.00Å
N13	H6	sing	0.97Å	1.00Å
N13	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N9	C10	N11	107.9°	107.5°
C10	N9	N8	109.0°	110.1°
N9	C10	H2	126.1°	126.3°
C10	N11	C7	106.7°	105.7°
N11	C10	H2	126.1°	126.3°
C10	N11	H5	126.6°	127.1°
N9	N8	C7	108.1°	109.8°
N11	C7	N8	108.3°	106.9°
N11	C7	C5	124.3°	126.5°
C7	N11	H5	126.7°	127.1°
N8	C7	C5	127.4°	126.6°
C7	C5	C4	117.0°	120.2°
C7	C5	C6	123.0°	120.2°
C5	C4	C3	120.5°	119.9°
C4	C5	C6	120.0°	119.6°
C5	C4	H1	119.8°	120.1°
C4	C3	BR1	118.8°	119.8°
C4	C3	C2	119.9°	120.3°
C3	C4	H1	119.8°	120.0°
C5	C6	N13	121.2°	120.1°
C5	C6	C1	119.5°	119.7°
BR1	C3	C2	121.3°	119.9°
C3	C2	C1	119.9°	120.4°
C3	C2	H4	120.1°	119.8°
N13	C6	C1	119.3°	120.1°
C6	N13	H6	109.5°	120.0°
C6	N13	H7	109.5°	120.0°
C6	C1	C2	120.3°	120.0°
C6	C1	H3	119.9°	119.9°
C2	C1	H3	119.9°	120.0°
C1	C2	H4	120.0°	119.8°
H6	N13	H7	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N9	C10	N11	H2	180.0°	180.0°
N9	C10	N11	C7	0.2°	0.1°
C10	N9	N8	C7	0.0°	0.1°
N9	C10	N11	H5	179.8°	179.8°
N11	C10	N9	N8	0.1°	0.0°
C10	N11	C7	H5	180.0°	180.0°
C10	N11	C7	N8	0.2°	0.2°
C10	N11	C7	C5	180.0°	180.0°
N9	N8	C7	N11	0.1°	0.2°
N9	N8	C7	C5	179.9°	180.0°
N8	N9	C10	H2	179.9°	180.0°
N11	C7	N8	C5	179.8°	179.8°
N11	C7	C5	C4	18.7°	0.1°
N11	C7	C5	C6	161.3°	179.9°
C7	N11	C10	H2	179.8°	179.8°
N8	C7	C5	C4	161.1°	179.7°
N8	C7	C5	C6	18.9°	0.3°
N8	C7	N11	H5	179.8°	179.8°
C7	C5	C4	C6	180.0°	180.0°
C7	C5	C4	C3	180.0°	180.0°
C7	C5	C6	N13	0.1°	0.0°
C7	C5	C6	C1	180.0°	180.0°
C7	C5	C4	H1	0.0°	0.3°
C5	C7	N11	H5	0.0°	0.1°
C5	C4	C3	H1	180.0°	179.6°
C5	C4	C3	BR1	179.9°	180.0°
C5	C4	C3	C2	0.1°	0.1°
C4	C5	C6	N13	179.9°	180.0°
C4	C5	C6	C1	0.1°	0.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	BR1	C2	180.0°	179.9°
C4	C3	C2	C1	0.2°	0.1°
C4	C3	C2	H4	179.8°	180.0°
C5	C6	N13	C1	179.8°	180.0°
C5	C6	C1	C2	0.0°	0.1°
C6	C5	C4	H1	180.0°	179.7°
C5	C6	C1	H3	180.0°	180.0°
C5	C6	N13	H6	180.0°	0.0°
C5	C6	N13	H7	60.0°	180.0°
BR1	C3	C2	C1	179.8°	180.0°
BR1	C3	C4	H1	0.1°	0.4°
BR1	C3	C2	H4	0.2°	0.0°
C3	C2	C1	C6	0.1°	0.1°
C3	C2	C1	H4	180.0°	179.9°
C2	C3	C4	H1	179.9°	179.7°
C3	C2	C1	H3	179.9°	180.0°
N13	C6	C1	C2	179.8°	180.0°
N13	C6	C1	H3	0.1°	0.0°
C6	N13	H6	H7	120.0°	180.0°
C6	C1	C2	H3	180.0°	179.9°
C6	C1	C2	H4	179.8°	180.0°
C1	C6	N13	H6	0.2°	180.0°
C1	C6	N13	H7	119.9°	0.0°
H2	C10	N11	H5	0.2°	0.2°
H3	C1	C2	H4	0.1°	0.0°

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