OVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N9 | sing | 1.40Å | 1.41Å | |
| N9 | C10 | sing | 1.38Å | 1.39Å | |
| N11 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| F22 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C12 | sing | 1.48Å | 1.48Å | |
| C26 | F27 | sing | 1.35Å | 1.36Å | |
| C12 | N13 | doub | 1.33Å | 1.33Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.21Å | |
| C19 | C17 | sing | 1.48Å | 1.46Å | |
| C19 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.34Å | |
| N13 | C14 | sing | 1.32Å | 1.31Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| N16 | C15 | doub | 1.30Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 116.1° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.4° |
| O2 | C3 | C4 | 119.1° | 119.9° |
| O2 | C3 | C8 | 121.3° | 120.0° |
| C4 | C3 | C8 | 119.5° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C8 | C7 | 120.4° | 120.0° |
| C3 | C8 | H7 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C8 | C7 | C6 | 120.3° | 120.0° |
| C8 | C7 | H6 | 119.9° | 120.1° |
| C7 | C8 | H7 | 119.8° | 120.0° |
| C5 | C6 | C7 | 118.0° | 119.9° |
| C5 | C6 | N9 | 115.9° | 120.0° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| C7 | C6 | N9 | 126.1° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C6 | N9 | C10 | 128.8° | 120.0° |
| C6 | N9 | H11 | 115.6° | 120.0° |
| N9 | C10 | N11 | 124.8° | 120.9° |
| N9 | C10 | C19 | 118.3° | 120.8° |
| C10 | N9 | H11 | 115.6° | 120.0° |
| C10 | N11 | C12 | 121.6° | 121.0° |
| N11 | C10 | C19 | 116.9° | 118.4° |
| N11 | C12 | C20 | 119.8° | 118.8° |
| N11 | C12 | N13 | 122.1° | 122.3° |
| C10 | C19 | C17 | 133.3° | 136.0° |
| C10 | C19 | C14 | 119.3° | 118.8° |
| C24 | C23 | C21 | 120.2° | 120.2° |
| C23 | C24 | C25 | 120.1° | 120.4° |
| C24 | C23 | H9 | 119.9° | 119.9° |
| C23 | C24 | H10 | 119.9° | 119.9° |
| C23 | C21 | F22 | 119.5° | 120.1° |
| C23 | C21 | C20 | 119.8° | 119.9° |
| C21 | C23 | H9 | 119.9° | 119.9° |
| C24 | C25 | C26 | 120.9° | 120.1° |
| C25 | C24 | H10 | 119.9° | 119.8° |
| C24 | C25 | H12 | 119.5° | 120.0° |
| F22 | C21 | C20 | 120.7° | 120.1° |
| C21 | C20 | C26 | 119.6° | 119.6° |
| C21 | C20 | C12 | 120.3° | 120.2° |
| C25 | C26 | C20 | 119.3° | 119.9° |
| C25 | C26 | F27 | 119.1° | 120.1° |
| C26 | C25 | H12 | 119.6° | 120.0° |
| C26 | C20 | C12 | 120.1° | 120.2° |
| C20 | C26 | F27 | 121.6° | 120.0° |
| C20 | C12 | N13 | 118.1° | 118.9° |
| C12 | N13 | C14 | 120.7° | 120.5° |
| O18 | C17 | C19 | 123.8° | 125.9° |
| O18 | C17 | N16 | 124.9° | 125.9° |
| C17 | C19 | C14 | 107.5° | 105.3° |
| C19 | C17 | N16 | 111.3° | 108.2° |
| C19 | C14 | N13 | 119.5° | 119.1° |
| C19 | C14 | C15 | 106.8° | 105.3° |
| C17 | N16 | C15 | 108.2° | 112.0° |
| N13 | C14 | C15 | 133.7° | 135.5° |
| C14 | C15 | N16 | 106.3° | 109.2° |
| C14 | C15 | H8 | 126.9° | 125.4° |
| N16 | C15 | H8 | 126.9° | 125.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 68.4° | 180.0° |
| C1 | O2 | C3 | C8 | 111.1° | 0.2° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 119.9° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 179.5° | 179.8° |
| O2 | C3 | C4 | C5 | 179.3° | 179.8° |
| O2 | C3 | C8 | C7 | 179.3° | 179.8° |
| C3 | O2 | C1 | H1 | 180.0° | 59.9° |
| C3 | O2 | C1 | H2 | 60.0° | 179.9° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.7° | 0.3° |
| O2 | C3 | C8 | H7 | 0.7° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C8 | H7 | 179.9° | 180.0° |
| C8 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.7° | 0.0° |
| C8 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C8 | C7 | H6 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.1° |
| C4 | C5 | C6 | N9 | 179.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.4° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | N9 | 178.7° | 180.0° |
| C5 | C6 | C7 | N9 | 177.3° | 179.9° |
| C5 | C6 | N9 | C10 | 151.9° | 147.3° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C6 | C7 | H6 | 178.6° | 180.0° |
| C5 | C6 | N9 | H11 | 28.1° | 32.7° |
| C7 | C6 | N9 | C10 | 30.7° | 32.6° |
| C7 | C6 | C5 | H5 | 178.6° | 179.9° |
| C6 | C7 | C8 | H7 | 179.3° | 179.9° |
| C7 | C6 | N9 | H11 | 149.3° | 147.4° |
| C6 | N9 | C10 | H11 | 180.0° | 180.0° |
| C6 | N9 | C10 | N11 | 10.4° | 1.1° |
| C6 | N9 | C10 | C19 | 170.4° | 178.9° |
| N9 | C6 | C5 | H5 | 1.1° | 0.0° |
| N9 | C6 | C7 | H6 | 1.3° | 0.1° |
| N9 | C10 | N11 | C19 | 179.2° | 179.9° |
| N9 | C10 | N11 | C12 | 179.5° | 180.0° |
| N9 | C10 | C19 | C17 | 0.8° | 0.1° |
| N9 | C10 | C19 | C14 | 179.6° | 180.0° |
| C10 | N11 | C12 | C20 | 179.7° | 179.7° |
| C10 | N11 | C12 | N13 | 0.3° | 0.0° |
| N11 | C10 | C19 | C17 | 179.9° | 180.0° |
| N11 | C10 | C19 | C14 | 0.3° | 0.1° |
| N11 | C10 | N9 | H11 | 169.6° | 178.9° |
| C12 | N11 | C10 | C19 | 0.3° | 0.1° |
| N11 | C12 | C20 | C21 | 52.2° | 133.1° |
| N11 | C12 | C20 | C26 | 127.7° | 47.0° |
| N11 | C12 | C20 | N13 | 180.0° | 179.7° |
| N11 | C12 | N13 | C14 | 0.2° | 0.0° |
| C10 | C19 | C17 | O18 | 0.6° | 0.1° |
| C10 | C19 | C17 | C14 | 179.6° | 179.9° |
| C10 | C19 | C17 | N16 | 179.2° | 179.9° |
| C10 | C19 | C14 | N13 | 0.2° | 0.0° |
| C10 | C19 | C14 | C15 | 179.5° | 180.0° |
| C19 | C10 | N9 | H11 | 9.6° | 1.0° |
| C24 | C23 | C21 | H9 | 180.0° | 180.0° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C24 | C23 | C21 | F22 | 180.0° | 179.7° |
| C24 | C23 | C21 | C20 | 0.2° | 0.1° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C21 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C21 | F22 | C20 | 179.8° | 179.7° |
| C23 | C21 | C20 | C26 | 0.1° | 0.1° |
| C23 | C21 | C20 | C12 | 179.9° | 180.0° |
| C21 | C23 | C24 | H10 | 179.8° | 180.0° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | C20 | 0.2° | 0.0° |
| C24 | C25 | C26 | F27 | 179.9° | 180.0° |
| C25 | C24 | C23 | H9 | 179.9° | 180.0° |
| F22 | C21 | C20 | C26 | 179.9° | 179.7° |
| F22 | C21 | C20 | C12 | 0.1° | 0.3° |
| F22 | C21 | C23 | H9 | 0.0° | 0.3° |
| C21 | C20 | C26 | C25 | 0.1° | 0.0° |
| C21 | C20 | C26 | C12 | 180.0° | 180.0° |
| C21 | C20 | C26 | F27 | 179.8° | 180.0° |
| C21 | C20 | C12 | N13 | 127.8° | 47.2° |
| C20 | C21 | C23 | H9 | 179.8° | 180.0° |
| C25 | C26 | C20 | F27 | 179.7° | 180.0° |
| C25 | C26 | C20 | C12 | 179.9° | 180.0° |
| C26 | C25 | C24 | H10 | 180.0° | 180.0° |
| C26 | C20 | C12 | N13 | 52.3° | 132.8° |
| C20 | C26 | C25 | H12 | 179.8° | 180.0° |
| C12 | C20 | C26 | F27 | 0.2° | 0.0° |
| C20 | C12 | N13 | C14 | 179.8° | 179.7° |
| F27 | C26 | C25 | H12 | 0.1° | 0.0° |
| C12 | N13 | C14 | C19 | 0.2° | 0.0° |
| C12 | N13 | C14 | C15 | 179.5° | 180.0° |
| O18 | C17 | C19 | N16 | 179.8° | 180.0° |
| O18 | C17 | C19 | C14 | 179.8° | 180.0° |
| O18 | C17 | N16 | C15 | 179.8° | 180.0° |
| C17 | C19 | C14 | N13 | 179.9° | 180.0° |
| C17 | C19 | C14 | C15 | 0.2° | 0.0° |
| C19 | C17 | N16 | C15 | 0.5° | 0.0° |
| C14 | C19 | C17 | N16 | 0.4° | 0.0° |
| C19 | C14 | N13 | C15 | 179.7° | 180.0° |
| C19 | C14 | C15 | N16 | 0.1° | 0.0° |
| C19 | C14 | C15 | H8 | 179.9° | 180.0° |
| C17 | N16 | C15 | C14 | 0.3° | 0.0° |
| C17 | N16 | C15 | H8 | 179.7° | 180.0° |
| N13 | C14 | C15 | N16 | 179.6° | 179.9° |
| N13 | C14 | C15 | H8 | 0.4° | 0.0° |
| C14 | C15 | N16 | H8 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H6 | C7 | C8 | H7 | 0.7° | 0.0° |
| H9 | C23 | C24 | H10 | 0.2° | 0.0° |
| H10 | C24 | C25 | H12 | 0.0° | 0.0° |
