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Summary Geometry Related PDB entries

791

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.42Å	Aromatic
C1	C6	sing	1.38Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.38Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.42Å	Aromatic
C4	C12	sing	1.51Å	1.50Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C12	C13	sing	1.51Å	1.52Å
C12	C14	sing	1.51Å	1.54Å
C12	H12	sing	1.09Å	1.11Å
C13	O16	sing	1.34Å	1.28Å
C13	O17	doub	1.21Å	1.16Å
C14	O18	sing	1.34Å	1.34Å
C14	O19	doub	1.21Å	1.12Å
O16	H16	sing	0.97Å	0.95Å
O18	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.6°	120.0°
C2	C1	H1	120.1°	119.9°
C1	C2	C3	121.8°	120.0°
C1	C2	H2	118.6°	120.0°
C6	C1	H1	119.3°	120.0°
C1	C6	C5	116.6°	120.0°
C1	C6	H6	122.1°	120.0°
C3	C2	H2	119.5°	120.0°
C2	C3	C4	117.5°	120.0°
C2	C3	H3	122.1°	120.0°
C4	C3	H3	120.4°	120.0°
C3	C4	C5	119.0°	120.0°
C3	C4	C12	124.1°	120.0°
C5	C4	C12	116.9°	120.0°
C4	C5	C6	124.4°	120.0°
C4	C5	H5	118.6°	120.0°
C4	C12	C13	116.2°	109.4°
C4	C12	C14	122.0°	109.5°
C4	C12	H12	95.7°	109.5°
C6	C5	H5	117.0°	120.0°
C5	C6	H6	121.3°	120.0°
C13	C12	C14	119.1°	109.5°
C13	C12	H12	104.4°	109.5°
C12	C13	O16	112.0°	120.0°
C12	C13	O17	120.2°	120.0°
C14	C12	H12	86.9°	109.4°
C12	C14	O18	121.1°	120.0°
C12	C14	O19	111.8°	120.0°
O16	C13	O17	127.1°	120.0°
C13	O16	H16	112.1°	120.0°
O18	C14	O19	126.7°	120.0°
C14	O18	H18	121.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	1.2°	0.0°
C1	C2	C3	H3	178.7°	180.0°
C2	C1	C6	C5	0.0°	0.2°
C2	C1	C6	H6	179.9°	180.0°
C6	C1	C2	C3	1.1°	0.0°
C6	C1	C2	H2	179.0°	180.0°
C1	C6	C5	C4	0.8°	0.5°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.2°	180.0°
H1	C1	C2	C3	178.9°	180.0°
H1	C1	C2	H2	1.1°	0.1°
H1	C1	C6	C5	179.9°	179.8°
H1	C1	C6	H6	0.1°	0.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.4°	0.3°
C2	C3	C4	C12	177.8°	180.0°
H2	C2	C3	C4	178.8°	179.9°
H2	C2	C3	H3	1.2°	0.1°
C3	C4	C5	C12	177.5°	179.7°
C3	C4	C5	C6	0.6°	0.5°
C3	C4	C5	H5	179.4°	179.9°
C3	C4	C12	C13	127.6°	120.0°
C3	C4	C12	C14	71.3°	120.0°
C3	C4	C12	H12	18.5°	0.0°
H3	C3	C4	C5	179.6°	179.7°
H3	C3	C4	C12	2.2°	0.0°
C4	C5	C6	H5	180.0°	179.5°
C4	C5	C6	H6	179.2°	179.7°
C5	C4	C12	C13	55.0°	60.3°
C5	C4	C12	C14	106.1°	59.7°
C5	C4	C12	H12	164.1°	179.7°
C12	C4	C5	C6	176.9°	179.8°
C12	C4	C5	H5	3.0°	0.2°
C4	C12	C13	C14	161.6°	120.0°
C4	C12	C13	H12	103.9°	120.0°
C4	C12	C14	H12	94.8°	120.0°
C4	C12	C13	O16	138.6°	180.0°
C4	C12	C13	O17	50.3°	0.0°
C4	C12	C14	O18	140.1°	60.0°
C4	C12	C14	O19	46.9°	120.0°
H5	C5	C6	H6	0.7°	0.2°
C13	C12	C14	H12	104.7°	120.0°
C12	C13	O16	O17	170.3°	180.0°
C13	C12	C14	O18	59.3°	180.0°
C13	C12	C14	O19	113.6°	0.0°
C12	C13	O16	H16	179.9°	180.0°
C14	C12	C13	O16	23.1°	60.0°
C14	C12	C13	O17	148.0°	120.0°
C12	C14	O18	O19	171.9°	179.9°
C12	C14	O18	H18	180.0°	180.0°
H12	C12	C13	O16	117.6°	60.0°
H12	C12	C13	O17	53.5°	120.0°
H12	C12	C14	O18	45.4°	60.0°
H12	C12	C14	O19	141.6°	120.0°
O17	C13	O16	H16	9.7°	0.0°
O19	C14	O18	H18	8.1°	0.0°

222415

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