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Summary Geometry Related PDB entries

U13

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F7	C3	sing	1.35Å	1.35Å
C3	C6	sing	1.39Å	1.39Å	Aromatic
C3	C1	doub	1.39Å	1.39Å	Aromatic
C6	C2	doub	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C2	C5	sing	1.40Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C5	C4	doub	1.40Å	1.39Å	Aromatic
C5	N9	sing	1.36Å	1.40Å
C4	C1	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
N9	N13	doub	1.29Å	1.23Å
N13	C14	sing	1.35Å	1.37Å
C14	C19	doub	1.39Å	1.47Å
C14	C15	sing	1.49Å	1.46Å
C19	N16	sing	1.38Å	1.38Å
C19	N20	sing	1.35Å	1.36Å
N16	H161	sing	0.97Å	1.00Å
N16	H162	sing	0.97Å	1.00Å
N20	N17	doub	1.28Å	1.41Å
N17	C15	sing	1.38Å	1.36Å
C15	N18	doub	1.30Å	1.36Å
N18	H182	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F7	C3	C6	121.0°	119.8°
F7	C3	C1	118.6°	119.9°
C6	C3	C1	120.4°	120.3°
C3	C6	C2	119.6°	120.1°
C3	C6	H6	120.2°	119.9°
C3	C1	C4	120.4°	120.2°
C3	C1	H1	119.8°	120.0°
C2	C6	H6	120.2°	119.9°
C6	C2	C5	119.4°	119.9°
C6	C2	H2	120.3°	120.1°
C5	C2	H2	120.3°	120.1°
C2	C5	C4	120.7°	119.7°
C2	C5	N9	122.6°	120.2°
C4	C5	N9	116.4°	120.1°
C5	C4	C1	119.4°	119.8°
C5	C4	H4	120.3°	120.1°
C5	N9	N13	114.9°	119.9°
C1	C4	H4	120.3°	120.1°
C4	C1	H1	119.8°	119.9°
N9	N13	C14	122.7°	120.0°
N13	C14	C19	131.8°	127.9°
N13	C14	C15	126.9°	127.9°
C19	C14	C15	101.3°	104.2°
C14	C19	N16	127.8°	126.0°
C14	C19	N20	110.4°	107.9°
C14	C15	N17	111.5°	105.2°
C14	C15	N18	123.8°	127.4°
N16	C19	N20	121.8°	126.1°
C19	N16	H161	109.5°	120.0°
C19	N16	H162	109.5°	120.0°
C19	N20	N17	109.1°	112.5°
H161	N16	H162	109.4°	120.0°
N20	N17	C15	107.7°	110.1°
N17	C15	N18	124.7°	127.4°
C15	N18	H182	124.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F7	C3	C6	C1	179.7°	180.0°
F7	C3	C6	C2	179.8°	179.8°
F7	C3	C6	H6	0.1°	0.0°
F7	C3	C1	C4	179.9°	180.0°
F7	C3	C1	H1	0.1°	0.0°
C3	C6	C2	H6	180.0°	179.8°
C3	C6	C2	C5	2.0°	0.5°
C3	C6	C2	H2	178.0°	180.0°
C6	C3	C1	C4	0.4°	0.0°
C6	C3	C1	H1	179.6°	180.0°
C1	C3	C6	C2	0.4°	0.2°
C1	C3	C6	H6	179.6°	180.0°
C3	C1	C4	C5	1.9°	0.0°
C3	C1	C4	H1	180.0°	180.0°
C3	C1	C4	H4	178.1°	180.0°
C6	C2	C5	H2	180.0°	179.5°
C6	C2	C5	C4	3.6°	0.5°
C6	C2	C5	N9	177.2°	179.8°
H6	C6	C2	C5	178.0°	179.7°
H6	C6	C2	H2	2.0°	0.2°
C2	C5	C4	N9	174.0°	179.7°
C2	C5	C4	C1	3.5°	0.2°
C2	C5	C4	H4	176.5°	179.7°
C2	C5	N9	N13	16.3°	0.3°
H2	C2	C5	C4	176.4°	180.0°
H2	C2	C5	N9	2.8°	0.3°
C5	C4	C1	H4	180.0°	180.0°
C5	C4	C1	H1	178.1°	180.0°
C4	C5	N9	N13	157.6°	180.0°
N9	C5	C4	C1	177.5°	180.0°
N9	C5	C4	H4	2.5°	0.0°
C5	N9	N13	C14	177.3°	180.0°
H4	C4	C1	H1	1.9°	0.0°
N9	N13	C14	C19	1.0°	0.0°
N9	N13	C14	C15	179.1°	180.0°
N13	C14	C19	C15	178.5°	180.0°
N13	C14	C19	N16	1.9°	0.0°
N13	C14	C19	N20	178.8°	179.7°
N13	C14	C15	N17	179.3°	180.0°
N13	C14	C15	N18	1.8°	0.0°
C14	C19	N16	N20	179.2°	179.7°
C14	C19	N16	H161	153.0°	0.0°
C14	C19	N16	H162	87.0°	179.7°
C14	C19	N20	N17	0.1°	0.5°
C19	C14	C15	N17	0.7°	0.0°
C19	C14	C15	N18	179.7°	180.0°
C15	C14	C19	N16	179.7°	180.0°
C15	C14	C19	N20	0.4°	0.3°
C14	C15	N17	N20	0.8°	0.3°
C14	C15	N17	N18	178.9°	180.0°
C14	C15	N18	H182	1.2°	180.0°
C19	N16	H161	H162	120.0°	179.7°
N16	C19	N20	N17	179.3°	179.8°
N20	C19	N16	H161	26.2°	179.7°
N20	C19	N16	H162	93.8°	0.6°
C19	N20	N17	C15	0.5°	0.5°
N20	N17	C15	N18	179.7°	179.7°
N17	C15	N18	H182	180.0°	0.0°

222415

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