KPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.49Å | 1.48Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | O1 | doub | 1.21Å | 1.34Å | |
| C11 | O2 | sing | 1.35Å | 1.22Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.7° | 120.0° |
| C6 | C1 | C7 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C2 | C1 | C7 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C7 | C8 | 114.8° | 109.5° |
| C1 | C7 | H71 | 107.7° | 109.5° |
| C1 | C7 | H72 | 106.5° | 109.5° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C8 | C7 | H71 | 107.7° | 109.5° |
| C8 | C7 | H72 | 106.5° | 109.4° |
| C7 | C8 | C9 | 109.1° | 109.5° |
| C7 | C8 | H81 | 109.6° | 109.5° |
| C7 | C8 | H82 | 109.7° | 109.4° |
| H71 | C7 | H72 | 113.7° | 109.5° |
| C9 | C8 | H81 | 109.6° | 109.5° |
| C9 | C8 | H82 | 109.6° | 109.5° |
| C8 | C9 | C10 | 109.7° | 109.5° |
| C8 | C9 | H91 | 109.4° | 109.5° |
| C8 | C9 | H92 | 109.4° | 109.5° |
| H81 | C8 | H82 | 109.2° | 109.5° |
| C10 | C9 | H91 | 109.4° | 109.5° |
| C10 | C9 | H92 | 109.4° | 109.5° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | O3 | 121.4° | 120.0° |
| H91 | C9 | H92 | 109.6° | 109.4° |
| C11 | C10 | O3 | 118.9° | 120.0° |
| C10 | C11 | O1 | 119.0° | 120.0° |
| C10 | C11 | O2 | 120.6° | 120.0° |
| O1 | C11 | O2 | 120.4° | 120.0° |
| C11 | O2 | HO2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C7 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C7 | C8 | 86.9° | 90.0° |
| C6 | C1 | C7 | H71 | 33.1° | 150.0° |
| C6 | C1 | C7 | H72 | 155.5° | 29.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C2 | C1 | C7 | C8 | 93.3° | 89.7° |
| C2 | C1 | C7 | H71 | 146.7° | 30.3° |
| C2 | C1 | C7 | H72 | 24.4° | 150.3° |
| C7 | C1 | C2 | C3 | 179.7° | 179.7° |
| C7 | C1 | C2 | H2 | 0.3° | 0.3° |
| C7 | C1 | C6 | C5 | 179.7° | 179.6° |
| C7 | C1 | C6 | H6 | 0.3° | 0.2° |
| C1 | C7 | C8 | H71 | 120.0° | 120.0° |
| C1 | C7 | C8 | H72 | 117.6° | 120.0° |
| C1 | C7 | H71 | H72 | 117.8° | 120.0° |
| C1 | C7 | C8 | C9 | 91.0° | 180.0° |
| C1 | C7 | C8 | H81 | 28.9° | 60.0° |
| C1 | C7 | C8 | H82 | 148.8° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| C8 | C7 | H71 | H72 | 117.8° | 120.0° |
| C7 | C8 | C9 | H81 | 120.0° | 120.0° |
| C7 | C8 | C9 | H82 | 120.1° | 119.9° |
| C7 | C8 | H81 | H82 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 170.9° | 180.0° |
| C7 | C8 | C9 | H91 | 69.1° | 60.0° |
| C7 | C8 | C9 | H92 | 51.0° | 60.0° |
| H71 | C7 | C8 | C9 | 149.0° | 60.0° |
| H71 | C7 | C8 | H81 | 91.1° | 180.0° |
| H71 | C7 | C8 | H82 | 28.9° | 60.0° |
| H72 | C7 | C8 | C9 | 26.6° | 60.0° |
| H72 | C7 | C8 | H81 | 146.5° | 60.0° |
| H72 | C7 | C8 | H82 | 93.5° | 180.0° |
| C9 | C8 | H81 | H82 | 120.1° | 120.0° |
| C8 | C9 | C10 | H91 | 120.0° | 120.0° |
| C8 | C9 | C10 | H92 | 119.9° | 120.0° |
| C8 | C9 | H91 | H92 | 119.9° | 120.0° |
| C8 | C9 | C10 | C11 | 150.3° | 180.0° |
| C8 | C9 | C10 | O3 | 32.3° | 0.0° |
| H81 | C8 | C9 | C10 | 50.9° | 60.0° |
| H81 | C8 | C9 | H91 | 170.9° | 180.0° |
| H81 | C8 | C9 | H92 | 69.0° | 60.0° |
| H82 | C8 | C9 | C10 | 68.9° | 60.1° |
| H82 | C8 | C9 | H91 | 51.1° | 60.0° |
| H82 | C8 | C9 | H92 | 171.2° | 180.0° |
| C10 | C9 | H91 | H92 | 119.9° | 120.0° |
| C9 | C10 | C11 | O3 | 177.4° | 180.0° |
| C9 | C10 | C11 | O1 | 162.0° | 0.0° |
| C9 | C10 | C11 | O2 | 20.0° | 180.0° |
| H91 | C9 | C10 | C11 | 89.7° | 60.0° |
| H91 | C9 | C10 | O3 | 87.7° | 120.0° |
| H92 | C9 | C10 | C11 | 30.4° | 60.0° |
| H92 | C9 | C10 | O3 | 152.3° | 120.0° |
| C10 | C11 | O1 | O2 | 178.0° | 180.0° |
| C10 | C11 | O2 | HO2 | 177.9° | 180.0° |
| O3 | C10 | C11 | O1 | 20.5° | 180.0° |
| O3 | C10 | C11 | O2 | 157.4° | 0.0° |
| O1 | C11 | O2 | HO2 | 0.0° | 0.0° |
