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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
C13	C10	sing	1.51Å	1.52Å
C10	S11	sing	1.71Å	1.75Å	Aromatic
C10	N9	doub	1.29Å	1.36Å	Aromatic
S11	C12	sing	1.76Å	1.77Å	Aromatic
N9	C8	sing	1.33Å	1.38Å	Aromatic
C12	C8	doub	1.35Å	1.41Å	Aromatic
C8	C3	sing	1.48Å	1.49Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.37Å	Aromatic
C3	C4	sing	1.39Å	1.41Å	Aromatic
C1	C6	doub	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.42Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C5	N7	sing	1.40Å	1.38Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
N7	H5	sing	0.97Å	1.00Å
N7	H6	sing	0.97Å	1.00Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C10	S11	116.8°	124.7°
C13	C10	N9	131.9°	124.8°
C10	C13	H8	109.5°	109.5°
C10	C13	H9	109.4°	109.5°
C10	C13	H10	109.5°	109.5°
S11	C10	N9	111.4°	110.5°
C10	S11	C12	90.4°	90.4°
C10	N9	C8	115.2°	117.1°
S11	C12	C8	110.6°	107.9°
S11	C12	H7	124.7°	126.1°
N9	C8	C12	112.4°	114.1°
N9	C8	C3	121.4°	123.0°
C12	C8	C3	125.9°	123.0°
C8	C12	H7	124.7°	126.1°
C8	C3	C2	111.9°	120.1°
C8	C3	C4	128.3°	120.1°
C3	C2	C1	121.8°	120.1°
C2	C3	C4	119.7°	119.8°
C3	C2	H2	119.1°	120.0°
C2	C1	C6	117.7°	120.2°
C2	C1	H1	121.1°	119.9°
C1	C2	H2	119.1°	119.9°
C3	C4	C5	119.7°	119.8°
C3	C4	H3	120.1°	120.1°
C1	C6	C5	123.8°	120.2°
C6	C1	H1	121.1°	119.9°
C1	C6	H4	118.1°	119.9°
C4	C5	C6	117.2°	120.0°
C4	C5	N7	124.7°	120.0°
C5	C4	H3	120.1°	120.1°
C6	C5	N7	118.1°	120.0°
C5	C6	H4	118.1°	119.9°
C5	N7	H5	109.5°	120.0°
C5	N7	H6	109.5°	120.0°
H5	N7	H6	109.4°	119.9°
H8	C13	H9	109.5°	109.5°
H8	C13	H10	109.4°	109.5°
H9	C13	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C10	S11	N9	179.3°	179.8°
C13	C10	S11	C12	179.2°	180.0°
C13	C10	N9	C8	178.6°	179.8°
C10	C13	H8	H9	120.0°	120.0°
C10	C13	H8	H10	120.0°	120.0°
C10	C13	H9	H10	120.0°	120.0°
S11	C10	N9	C8	2.2°	0.4°
C10	S11	C12	C8	0.3°	0.0°
C10	S11	C12	H7	179.7°	180.0°
S11	C10	C13	H8	0.0°	0.0°
S11	C10	C13	H9	120.0°	120.1°
S11	C10	C13	H10	120.0°	120.0°
N9	C10	S11	C12	1.4°	0.2°
C10	N9	C8	C12	2.0°	0.5°
C10	N9	C8	C3	176.7°	179.8°
N9	C10	C13	H8	179.2°	179.7°
N9	C10	C13	H9	59.2°	59.7°
N9	C10	C13	H10	60.8°	60.3°
S11	C12	C8	N9	0.8°	0.3°
S11	C12	C8	H7	180.0°	180.0°
S11	C12	C8	C3	175.2°	180.0°
N9	C8	C12	C3	174.4°	179.8°
N9	C8	C3	C2	39.8°	175.2°
N9	C8	C3	C4	143.9°	4.7°
N9	C8	C12	H7	179.2°	179.8°
C12	C8	C3	C2	134.1°	5.0°
C12	C8	C3	C4	42.2°	175.0°
C8	C3	C2	C4	176.6°	179.9°
C8	C3	C2	C1	176.9°	180.0°
C8	C3	C4	C5	177.6°	180.0°
C8	C3	C2	H2	3.1°	0.1°
C8	C3	C4	H3	2.4°	0.0°
C3	C8	C12	H7	4.8°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C6	0.6°	0.0°
C2	C3	C4	C5	1.5°	0.1°
C3	C2	C1	H1	179.4°	179.7°
C2	C3	C4	H3	178.5°	179.9°
C1	C2	C3	C4	0.3°	0.0°
C2	C1	C6	H1	180.0°	179.8°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	H4	179.7°	179.8°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	1.9°	0.1°
C3	C4	C5	N7	177.5°	180.0°
C4	C3	C2	H2	179.7°	180.0°
C1	C6	C5	C4	1.0°	0.0°
C1	C6	C5	H4	180.0°	179.7°
C1	C6	C5	N7	178.4°	179.9°
C6	C1	C2	H2	179.4°	180.0°
C4	C5	C6	N7	179.4°	179.9°
C4	C5	C6	H4	179.0°	179.8°
C4	C5	N7	H5	180.0°	0.1°
C4	C5	N7	H6	60.0°	180.0°
C5	C6	C1	H1	179.8°	179.7°
C6	C5	C4	H3	178.1°	179.9°
C6	C5	N7	H5	0.6°	180.0°
C6	C5	N7	H6	120.6°	0.1°
N7	C5	C4	H3	2.5°	0.0°
N7	C5	C6	H4	1.6°	0.3°
C5	N7	H5	H6	120.0°	179.9°
H1	C1	C2	H2	0.6°	0.2°
H1	C1	C6	H4	0.3°	0.0°
H8	C13	H9	H10	120.0°	120.0°

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