5PV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | 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 | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | O1 | sing | 1.34Å | 1.24Å | |
| C11 | O2 | doub | 1.21Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.0° |
| C2 | C1 | C7 | 120.4° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C6 | C1 | C7 | 120.7° | 120.0° |
| C1 | C6 | C5 | 120.9° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C1 | C7 | C8 | 114.2° | 109.5° |
| C1 | C7 | H71 | 110.5° | 109.5° |
| C1 | C7 | H72 | 110.5° | 109.5° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C8 | C7 | H71 | 110.5° | 109.5° |
| C8 | C7 | H72 | 110.5° | 109.5° |
| C7 | C8 | C9 | 112.0° | 109.5° |
| C7 | C8 | H81 | 111.2° | 109.5° |
| C7 | C8 | H82 | 111.2° | 109.5° |
| H71 | C7 | H72 | 99.8° | 109.4° |
| C9 | C8 | H81 | 111.3° | 109.5° |
| C9 | C8 | H82 | 111.3° | 109.4° |
| C8 | C9 | C10 | 111.3° | 109.5° |
| C8 | C9 | H91 | 111.5° | 109.5° |
| C8 | C9 | H92 | 111.5° | 109.5° |
| H81 | C8 | H82 | 99.1° | 109.4° |
| C10 | C9 | H91 | 111.6° | 109.5° |
| C10 | C9 | H92 | 111.6° | 109.4° |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | H101 | 111.3° | 109.5° |
| C9 | C10 | H102 | 111.3° | 109.4° |
| H91 | C9 | H92 | 98.8° | 109.4° |
| C11 | C10 | H101 | 111.3° | 109.5° |
| C11 | C10 | H102 | 111.3° | 109.5° |
| C10 | C11 | O1 | 118.9° | 120.0° |
| C10 | C11 | O2 | 119.1° | 120.0° |
| H101 | C10 | H102 | 99.1° | 109.5° |
| O1 | C11 | O2 | 122.0° | 120.0° |
| C11 | O1 | HO1 | 118.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.1° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | C7 | C8 | 120.2° | 90.0° |
| C2 | C1 | C7 | H71 | 5.1° | 30.0° |
| C2 | C1 | C7 | H72 | 114.5° | 150.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C6 | C1 | C7 | C8 | 61.7° | 90.3° |
| C6 | C1 | C7 | H71 | 173.0° | 149.7° |
| C6 | C1 | C7 | H72 | 63.6° | 29.7° |
| C7 | C1 | C2 | C3 | 177.9° | 179.9° |
| C7 | C1 | C2 | H2 | 2.1° | 0.1° |
| C7 | C1 | C6 | C5 | 177.7° | 179.8° |
| C7 | C1 | C6 | H6 | 2.2° | 0.3° |
| C1 | C7 | C8 | H71 | 125.3° | 120.0° |
| C1 | C7 | C8 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 116.3° | 120.0° |
| C1 | C7 | C8 | C9 | 76.3° | 180.0° |
| C1 | C7 | C8 | H81 | 158.5° | 60.0° |
| C1 | C7 | C8 | H82 | 49.0° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H5 | C5 | C6 | H6 | 0.3° | 0.2° |
| C8 | C7 | H71 | H72 | 116.3° | 120.0° |
| C7 | C8 | C9 | H81 | 125.2° | 120.1° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 117.1° | 120.0° |
| C7 | C8 | C9 | C10 | 178.2° | 180.0° |
| C7 | C8 | C9 | H91 | 56.5° | 60.0° |
| C7 | C8 | C9 | H92 | 52.9° | 60.0° |
| H71 | C7 | C8 | C9 | 49.0° | 60.0° |
| H71 | C7 | C8 | H81 | 76.2° | NaN° |
| H71 | C7 | C8 | H82 | 174.3° | 60.0° |
| H72 | C7 | C8 | C9 | 158.4° | 60.0° |
| H72 | C7 | C8 | H81 | 33.2° | 60.0° |
| H72 | C7 | C8 | H82 | 76.3° | 180.0° |
| C9 | C8 | H81 | H82 | 117.2° | 119.9° |
| C8 | C9 | C10 | H91 | 125.3° | 120.1° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.4° | 120.0° |
| C8 | C9 | C10 | C11 | 49.8° | 180.0° |
| C8 | C9 | C10 | H101 | 175.1° | 60.0° |
| C8 | C9 | C10 | H102 | 75.4° | 60.0° |
| H81 | C8 | C9 | C10 | 53.0° | 59.9° |
| H81 | C8 | C9 | H91 | 178.3° | 180.0° |
| H81 | C8 | C9 | H92 | 72.3° | 60.1° |
| H82 | C8 | C9 | C10 | 56.6° | 60.0° |
| H82 | C8 | C9 | H91 | 68.7° | 60.1° |
| H82 | C8 | C9 | H92 | 178.1° | 180.0° |
| C10 | C9 | H91 | H92 | 117.4° | 119.9° |
| C9 | C10 | C11 | H101 | 125.2° | 120.0° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 117.1° | 120.0° |
| C9 | C10 | C11 | O1 | 89.7° | 180.0° |
| C9 | C10 | C11 | O2 | 89.3° | 0.0° |
| H91 | C9 | C10 | C11 | 75.4° | 59.9° |
| H91 | C9 | C10 | H101 | 49.8° | 180.0° |
| H91 | C9 | C10 | H102 | 159.3° | 60.0° |
| H92 | C9 | C10 | C11 | 175.1° | 60.0° |
| H92 | C9 | C10 | H101 | 59.6° | 60.1° |
| H92 | C9 | C10 | H102 | 49.9° | 179.9° |
| C11 | C10 | H101 | H102 | 117.3° | 120.0° |
| C10 | C11 | O1 | O2 | 178.9° | 180.0° |
| C10 | C11 | O1 | HO1 | 180.0° | 180.0° |
| H101 | C10 | C11 | O1 | 35.5° | 60.0° |
| H101 | C10 | C11 | O2 | 145.5° | 120.1° |
| H102 | C10 | C11 | O1 | 145.1° | 60.0° |
| H102 | C10 | C11 | O2 | 35.9° | 119.9° |
| O2 | C11 | O1 | HO1 | 1.0° | 0.1° |
