VQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.45Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.55Å | |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | sing | 1.47Å | 1.52Å | |
| N11 | C24 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C19 | sing | 1.47Å | 1.51Å | |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.35Å | |
| C20 | C21 | sing | 1.46Å | 1.49Å | |
| C21 | O22 | doub | 1.22Å | 1.25Å | |
| C21 | O23 | sing | 1.35Å | 1.32Å | |
| C24 | C25 | sing | 1.53Å | 1.61Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | C27 | sing | 1.53Å | 1.51Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.1° | 120.1° |
| C1 | C2 | C7 | 122.2° | 120.1° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.4° | 109.4° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C3 | C2 | C7 | 125.7° | 119.8° |
| C2 | C3 | C4 | 115.4° | 120.4° |
| C2 | C3 | H3 | 122.3° | 119.8° |
| C2 | C7 | C6 | 119.2° | 119.7° |
| C2 | C7 | O8 | 120.9° | 120.2° |
| C3 | C4 | C5 | 118.4° | 119.8° |
| C3 | C4 | C12 | 119.1° | 118.4° |
| C4 | C3 | H3 | 122.3° | 119.8° |
| C5 | C4 | C12 | 121.8° | 121.8° |
| C4 | C5 | C6 | 126.4° | 119.9° |
| C4 | C5 | C9 | 120.9° | 121.6° |
| C4 | C12 | N11 | 116.8° | 110.5° |
| C4 | C12 | C13 | 113.3° | 109.2° |
| C4 | C12 | H12 | 106.8° | 109.3° |
| C6 | C5 | C9 | 112.7° | 118.4° |
| C5 | C6 | C7 | 114.4° | 120.3° |
| C5 | C6 | H6 | 122.8° | 119.9° |
| C5 | C9 | C10 | 106.6° | 110.0° |
| C5 | C9 | H91C | 110.1° | 109.3° |
| C5 | C9 | H92C | 110.2° | 109.4° |
| C6 | C7 | O8 | 119.8° | 120.1° |
| C7 | C6 | H6 | 122.8° | 119.9° |
| C7 | O8 | H8 | 109.5° | 114.0° |
| C9 | C10 | N11 | 108.6° | 108.5° |
| C10 | C9 | H91C | 110.2° | 109.5° |
| C10 | C9 | H92C | 110.2° | 109.4° |
| C9 | C10 | H101 | 109.7° | 109.6° |
| C9 | C10 | H102 | 109.7° | 109.6° |
| C10 | N11 | C12 | 108.4° | 110.3° |
| C10 | N11 | C24 | 114.9° | 111.0° |
| N11 | C10 | H101 | 109.7° | 109.6° |
| N11 | C10 | H102 | 109.7° | 109.7° |
| C12 | N11 | C24 | 108.5° | 111.0° |
| N11 | C12 | C13 | 106.9° | 109.2° |
| N11 | C12 | H12 | 106.0° | 109.3° |
| N11 | C24 | C25 | 109.9° | 109.5° |
| N11 | C24 | H241 | 109.4° | 109.5° |
| N11 | C24 | H242 | 109.4° | 109.5° |
| C12 | C13 | C14 | 116.3° | 119.8° |
| C12 | C13 | C18 | 121.3° | 119.8° |
| C13 | C12 | H12 | 106.3° | 109.3° |
| C14 | C13 | C18 | 122.4° | 120.4° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | H14 | 119.7° | 119.9° |
| C13 | C18 | C17 | 115.7° | 120.1° |
| C13 | C18 | H18 | 122.1° | 119.9° |
| C14 | C15 | C16 | 118.3° | 119.8° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | H15 | 120.9° | 120.0° |
| C15 | C16 | C17 | 119.1° | 119.7° |
| C15 | C16 | C19 | 124.5° | 120.1° |
| C16 | C15 | H15 | 120.8° | 120.1° |
| C17 | C16 | C19 | 116.3° | 120.2° |
| C16 | C17 | C18 | 123.8° | 119.9° |
| C16 | C17 | H17 | 118.1° | 120.1° |
| C16 | C19 | C20 | 119.3° | 120.0° |
| C16 | C19 | H19 | 120.3° | 120.0° |
| C17 | C18 | H18 | 122.1° | 119.9° |
| C18 | C17 | H17 | 118.1° | 120.1° |
| C19 | C20 | C21 | 116.8° | 119.9° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | H20 | 121.6° | 120.0° |
| C20 | C21 | O22 | 121.8° | 120.0° |
| C20 | C21 | O23 | 116.1° | 120.0° |
| C21 | C20 | H20 | 121.6° | 120.0° |
| O22 | C21 | O23 | 122.0° | 120.0° |
| C21 | O23 | H23 | 109.5° | 114.0° |
| C24 | C25 | C26 | 113.3° | 109.5° |
| C24 | C25 | C27 | 111.6° | 109.4° |
| C25 | C24 | H241 | 109.3° | 109.4° |
| C25 | C24 | H242 | 109.4° | 109.5° |
| C24 | C25 | H25 | 107.4° | 109.4° |
| C26 | C25 | C27 | 107.9° | 109.5° |
| C26 | C25 | H25 | 108.0° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.4° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| C27 | C25 | H25 | 108.6° | 109.5° |
| C25 | C27 | H271 | 109.5° | 109.4° |
| C25 | C27 | H272 | 109.5° | 109.5° |
| C25 | C27 | H273 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.3° |
| H101 | C10 | H102 | 109.5° | 109.8° |
| H241 | C24 | H242 | 109.4° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 176.0° | 180.0° |
| C1 | C2 | C7 | C6 | 175.2° | 179.9° |
| C1 | C2 | C7 | O8 | 1.4° | 0.1° |
| C2 | C1 | H11C | H12C | 120.0° | 119.9° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 3.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.1° | 0.3° |
| C2 | C3 | C4 | C12 | 174.4° | 179.5° |
| C3 | C2 | C7 | C6 | 5.5° | 0.4° |
| C3 | C2 | C7 | O8 | 177.9° | 179.9° |
| C3 | C2 | C1 | H11C | 90.2° | 90.0° |
| C3 | C2 | C1 | H12C | 149.8° | 150.0° |
| C3 | C2 | C1 | H13C | 29.8° | 30.0° |
| C7 | C2 | C3 | C4 | 4.6° | 0.3° |
| C2 | C7 | C6 | C5 | 5.4° | 0.5° |
| C2 | C7 | C6 | O8 | 176.6° | 179.7° |
| C7 | C2 | C1 | H11C | 90.3° | 90.3° |
| C7 | C2 | C1 | H12C | 29.7° | 29.7° |
| C7 | C2 | C1 | H13C | 149.6° | 149.7° |
| C7 | C2 | C3 | H3 | 175.5° | 179.7° |
| C2 | C7 | C6 | H6 | 174.5° | 179.7° |
| C2 | C7 | O8 | H8 | 180.0° | 90.0° |
| C3 | C4 | C5 | C12 | 170.0° | 179.7° |
| C3 | C4 | C5 | C6 | 5.3° | 0.4° |
| C3 | C4 | C5 | C9 | 177.3° | 179.5° |
| C3 | C4 | C12 | N11 | 173.5° | 162.5° |
| C3 | C4 | C12 | C13 | 48.6° | 42.3° |
| C3 | C4 | C12 | H12 | 68.1° | 77.2° |
| C4 | C5 | C6 | C9 | 177.6° | 179.9° |
| C4 | C5 | C6 | C7 | 5.8° | 0.5° |
| C4 | C5 | C9 | C10 | 24.8° | 17.2° |
| C5 | C4 | C12 | N11 | 3.6° | 17.8° |
| C5 | C4 | C12 | C13 | 121.3° | 138.0° |
| C5 | C4 | C3 | H3 | 175.9° | 179.8° |
| C5 | C4 | C12 | H12 | 122.0° | 102.6° |
| C4 | C5 | C6 | H6 | 174.2° | 179.8° |
| C4 | C5 | C9 | H91C | 94.7° | 103.0° |
| C4 | C5 | C9 | H92C | 144.4° | 137.3° |
| C12 | C4 | C5 | C6 | 175.2° | 179.4° |
| C12 | C4 | C5 | C9 | 7.4° | 0.8° |
| C4 | C12 | N11 | C10 | 33.2° | 52.6° |
| C4 | C12 | N11 | C13 | 128.1° | 120.2° |
| C4 | C12 | N11 | H12 | 118.8° | 120.3° |
| C4 | C12 | N11 | C24 | 158.6° | 176.0° |
| C4 | C12 | C13 | H12 | 117.0° | 119.5° |
| C4 | C12 | C13 | C14 | 57.1° | 100.1° |
| C4 | C12 | C13 | C18 | 122.5° | 79.7° |
| C12 | C4 | C3 | H3 | 5.7° | 0.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | O8 | 177.9° | 179.7° |
| C6 | C5 | C9 | C10 | 152.9° | 163.0° |
| C6 | C5 | C9 | H91C | 87.5° | 76.8° |
| C6 | C5 | C9 | H92C | 33.4° | 42.8° |
| C9 | C5 | C6 | C7 | 176.6° | 179.3° |
| C5 | C9 | C10 | H91C | 119.5° | 120.1° |
| C5 | C9 | C10 | H92C | 119.6° | 120.1° |
| C5 | C9 | C10 | N11 | 61.6° | 50.5° |
| C9 | C5 | C6 | H6 | 3.4° | 0.4° |
| C5 | C9 | H91C | H92C | 121.3° | 119.7° |
| C5 | C9 | C10 | H101 | 178.6° | 170.2° |
| C5 | C9 | C10 | H102 | 58.3° | 69.2° |
| C6 | C7 | O8 | H8 | 3.4° | 89.7° |
| O8 | C7 | C6 | H6 | 2.1° | 0.0° |
| C9 | C10 | N11 | H101 | 119.9° | 119.7° |
| C9 | C10 | N11 | H102 | 119.9° | 119.7° |
| C9 | C10 | N11 | C12 | 66.5° | 71.3° |
| C9 | C10 | N11 | C24 | 171.9° | 165.3° |
| C10 | C9 | H91C | H92C | 121.3° | 119.8° |
| C9 | C10 | H101 | H102 | 120.4° | 120.5° |
| C10 | N11 | C12 | C24 | 125.4° | 123.4° |
| C10 | N11 | C12 | C13 | 161.3° | 172.8° |
| C10 | N11 | C24 | C25 | 94.2° | 66.0° |
| C10 | N11 | C12 | H12 | 85.6° | 67.7° |
| N11 | C10 | C9 | H91C | 58.0° | 69.6° |
| N11 | C10 | C9 | H92C | 178.9° | 170.6° |
| N11 | C10 | H101 | H102 | 120.4° | 120.5° |
| C10 | N11 | C24 | H241 | 25.9° | 53.9° |
| C10 | N11 | C24 | H242 | 145.8° | 174.0° |
| N11 | C12 | C13 | H12 | 112.9° | 119.5° |
| N11 | C12 | C13 | C14 | 73.0° | 139.0° |
| N11 | C12 | C13 | C18 | 107.3° | 41.2° |
| C12 | N11 | C24 | C25 | 144.3° | 171.0° |
| C12 | N11 | C10 | H101 | 173.6° | 169.0° |
| C12 | N11 | C10 | H102 | 53.3° | 48.4° |
| C12 | N11 | C24 | H241 | 95.6° | 69.1° |
| C12 | N11 | C24 | H242 | 24.2° | 51.0° |
| C24 | N11 | C12 | C13 | 73.3° | 63.8° |
| N11 | C24 | C25 | H241 | 120.1° | 120.0° |
| N11 | C24 | C25 | H242 | 120.1° | 120.0° |
| N11 | C24 | C25 | C26 | 58.3° | 175.0° |
| N11 | C24 | C25 | C27 | 179.6° | 65.0° |
| C24 | N11 | C12 | H12 | 39.8° | 55.7° |
| C24 | N11 | C10 | H101 | 52.0° | 45.6° |
| C24 | N11 | C10 | H102 | 68.3° | 75.0° |
| N11 | C24 | H241 | H242 | 119.8° | 120.0° |
| N11 | C24 | C25 | H25 | 60.8° | 55.0° |
| C12 | C13 | C14 | C18 | 179.6° | 179.8° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C18 | C17 | 179.5° | 179.7° |
| C12 | C13 | C14 | H14 | 0.0° | 0.0° |
| C12 | C13 | C18 | H18 | 0.5° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.5° |
| C14 | C13 | C12 | H12 | 174.1° | 19.4° |
| C14 | C13 | C18 | H18 | 179.9° | 179.7° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C18 | C13 | C14 | C15 | 0.4° | 0.2° |
| C13 | C18 | C17 | C16 | 0.5° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C18 | C13 | C12 | H12 | 5.5° | 160.7° |
| C18 | C13 | C14 | H14 | 179.6° | 179.8° |
| C13 | C18 | C17 | H17 | 179.5° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | C19 | 177.3° | 179.9° |
| C15 | C16 | C17 | C19 | 177.3° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C15 | C16 | C19 | C20 | 29.7° | 180.0° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C15 | C16 | C19 | H19 | 150.3° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C19 | C20 | 153.2° | 0.1° |
| C16 | C17 | C18 | H18 | 179.5° | 179.6° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C17 | C16 | C19 | H19 | 26.8° | 179.9° |
| C19 | C16 | C17 | C18 | 177.0° | 179.8° |
| C16 | C19 | C20 | H19 | 180.0° | 180.0° |
| C16 | C19 | C20 | C21 | 178.5° | 180.0° |
| C19 | C16 | C15 | H15 | 2.7° | 0.1° |
| C19 | C16 | C17 | H17 | 3.0° | 0.1° |
| C16 | C19 | C20 | H20 | 1.5° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | O22 | 3.3° | 0.1° |
| C19 | C20 | C21 | O23 | 179.7° | 180.0° |
| C20 | C21 | O22 | O23 | 176.8° | 179.9° |
| C21 | C20 | C19 | H19 | 1.5° | 0.0° |
| C20 | C21 | O23 | H23 | 177.0° | 180.0° |
| O22 | C21 | C20 | H20 | 176.7° | 180.0° |
| O22 | C21 | O23 | H23 | 0.0° | 0.1° |
| O23 | C21 | C20 | H20 | 0.3° | 0.1° |
| C24 | C25 | C26 | C27 | 124.1° | 119.9° |
| C24 | C25 | C26 | H25 | 118.8° | 120.0° |
| C24 | C25 | C27 | H25 | 118.1° | 119.9° |
| C25 | C24 | H241 | H242 | 119.8° | 119.9° |
| C24 | C25 | C26 | H261 | 180.0° | 60.0° |
| C24 | C25 | C26 | H262 | 60.0° | 180.0° |
| C24 | C25 | C26 | H263 | 60.0° | 60.1° |
| C24 | C25 | C27 | H271 | 180.0° | 180.0° |
| C24 | C25 | C27 | H272 | 60.0° | 60.0° |
| C24 | C25 | C27 | H273 | 60.0° | 60.0° |
| C26 | C25 | C27 | H25 | 116.8° | 120.1° |
| C26 | C25 | C24 | H241 | 178.4° | 55.0° |
| C26 | C25 | C24 | H242 | 61.8° | 64.9° |
| C25 | C26 | H261 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.1° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C26 | C25 | C27 | H271 | 54.9° | 60.1° |
| C26 | C25 | C27 | H272 | 174.9° | 60.0° |
| C26 | C25 | C27 | H273 | 65.1° | 180.0° |
| C27 | C25 | C24 | H241 | 59.5° | 175.0° |
| C27 | C25 | C24 | H242 | 60.3° | 55.0° |
| C27 | C25 | C26 | H261 | 55.9° | 59.9° |
| C27 | C25 | C26 | H262 | 64.1° | 60.1° |
| C27 | C25 | C26 | H263 | 175.9° | 180.0° |
| C25 | C27 | H271 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H273 | 120.0° | 120.0° |
| C25 | C27 | H272 | H273 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H91C | C9 | C10 | H101 | 61.9° | 50.1° |
| H91C | C9 | C10 | H102 | 177.8° | 170.6° |
| H92C | C9 | C10 | H101 | 59.0° | 69.7° |
| H92C | C9 | C10 | H102 | 61.3° | 50.9° |
| H241 | C24 | C25 | H25 | 59.3° | 65.0° |
| H242 | C24 | C25 | H25 | 179.1° | 175.0° |
| H14 | C14 | C15 | H15 | 0.6° | 0.0° |
| H18 | C18 | C17 | H17 | 0.5° | 0.0° |
| H19 | C19 | C20 | H20 | 178.5° | 180.0° |
| H25 | C25 | C26 | H261 | 61.2° | 180.0° |
| H25 | C25 | C26 | H262 | 178.8° | 60.0° |
| H25 | C25 | C26 | H263 | 58.8° | 59.9° |
| H25 | C25 | C27 | H271 | 61.8° | 60.0° |
| H25 | C25 | C27 | H272 | 58.2° | 179.9° |
| H25 | C25 | C27 | H273 | 178.2° | 59.9° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
