VOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | O2 | sing | 1.43Å | 1.41Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O2 | sing | 1.36Å | 1.40Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.54Å | |
| C11 | O3 | sing | 1.36Å | 1.40Å | |
| O1 | C1 | doub | 1.21Å | 1.19Å | |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| O3 | C12 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C12 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.32Å | Aromatic |
| C15 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C20 | sing | 1.36Å | 1.29Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.43Å | 1.53Å | |
| C19 | N3 | trip | 1.14Å | 1.14Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 121.6° | 120.1° |
| C8 | C7 | C6 | 117.5° | 120.0° |
| C8 | C7 | H17 | 121.3° | 120.0° |
| C7 | C8 | H18 | 119.2° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C9 | C8 | H18 | 119.2° | 119.9° |
| C8 | C9 | H19 | 119.6° | 119.9° |
| C7 | C6 | O2 | 121.3° | 120.1° |
| C7 | C6 | C11 | 121.1° | 119.8° |
| C6 | C7 | H17 | 121.3° | 120.0° |
| C9 | C10 | C11 | 118.1° | 120.0° |
| C9 | C10 | H1 | 120.9° | 120.0° |
| C10 | C9 | H19 | 119.6° | 119.9° |
| O2 | C5 | C4 | 107.7° | 109.5° |
| C5 | O2 | C6 | 123.0° | 117.0° |
| O2 | C5 | H15 | 109.9° | 109.5° |
| O2 | C5 | H16 | 109.9° | 109.5° |
| C5 | C4 | C1 | 111.7° | 109.5° |
| C5 | C4 | H13 | 108.9° | 109.5° |
| C5 | C4 | H14 | 108.9° | 109.4° |
| C4 | C5 | H15 | 109.9° | 109.5° |
| C4 | C5 | H16 | 109.9° | 109.4° |
| O2 | C6 | C11 | 117.6° | 120.1° |
| C6 | C11 | C10 | 120.8° | 119.9° |
| C6 | C11 | O3 | 119.9° | 120.1° |
| C10 | C11 | O3 | 119.2° | 120.1° |
| C11 | C10 | H1 | 121.0° | 120.0° |
| C4 | C1 | O1 | 119.6° | 120.0° |
| C4 | C1 | N1 | 121.7° | 120.0° |
| C1 | C4 | H13 | 108.9° | 109.5° |
| C1 | C4 | H14 | 108.9° | 109.4° |
| C11 | O3 | C12 | 114.7° | 118.0° |
| O1 | C1 | N1 | 118.7° | 120.0° |
| C1 | N1 | C2 | 120.7° | 120.0° |
| C1 | N1 | C3 | 121.7° | 120.0° |
| O3 | C12 | C13 | 123.2° | 120.3° |
| O3 | C12 | C16 | 118.0° | 120.4° |
| C12 | C13 | C14 | 119.3° | 119.6° |
| C13 | C12 | C16 | 118.7° | 119.3° |
| C12 | C13 | H2 | 120.4° | 120.2° |
| C13 | C14 | C15 | 120.7° | 120.6° |
| C14 | C13 | H2 | 120.3° | 120.2° |
| C13 | C14 | H3 | 119.6° | 119.7° |
| C2 | N1 | C3 | 117.5° | 120.0° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C2 | H7 | 109.5° | 109.5° |
| N1 | C2 | H8 | 109.5° | 109.4° |
| N1 | C3 | H10 | 109.5° | 109.5° |
| N1 | C3 | H11 | 109.4° | 109.5° |
| N1 | C3 | H12 | 109.5° | 109.5° |
| C12 | C16 | C17 | 133.0° | 132.0° |
| C12 | C16 | N2 | 121.5° | 119.7° |
| C14 | C15 | N2 | 119.0° | 120.9° |
| C15 | C14 | H3 | 119.6° | 119.7° |
| C14 | C15 | H4 | 120.5° | 119.5° |
| C17 | C16 | N2 | 105.5° | 108.3° |
| C16 | C17 | C18 | 107.1° | 107.0° |
| C16 | C17 | H5 | 126.4° | 126.5° |
| C16 | N2 | C15 | 120.7° | 119.9° |
| C16 | N2 | C20 | 116.0° | 108.8° |
| C15 | N2 | C20 | 123.2° | 131.3° |
| N2 | C15 | H4 | 120.5° | 119.6° |
| C17 | C18 | C20 | 105.7° | 107.2° |
| C17 | C18 | C19 | 125.7° | 126.4° |
| C18 | C17 | H5 | 126.5° | 126.5° |
| N2 | C20 | C18 | 105.7° | 108.7° |
| N2 | C20 | H9 | 127.1° | 125.7° |
| C20 | C18 | C19 | 128.7° | 126.4° |
| C18 | C20 | H9 | 127.1° | 125.7° |
| C18 | C19 | N3 | 179.4° | 180.0° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H8 | 109.4° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H12 | 109.4° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.4° | 109.5° |
| H15 | C5 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H18 | 180.0° | 179.7° |
| C8 | C7 | C6 | H17 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C7 | C6 | O2 | 178.5° | 179.9° |
| C8 | C7 | C6 | C11 | 1.6° | 0.0° |
| C7 | C8 | C9 | H19 | 179.8° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.3° |
| C8 | C9 | C10 | H19 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 1.0° | 0.5° |
| C8 | C9 | C10 | H1 | 179.1° | 179.7° |
| C9 | C8 | C7 | H17 | 179.5° | 179.7° |
| C7 | C6 | O2 | C5 | 51.1° | 0.0° |
| C7 | C6 | O2 | C11 | 176.9° | 180.0° |
| C7 | C6 | C11 | C10 | 2.5° | 0.1° |
| C7 | C6 | C11 | O3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H18 | 179.5° | 180.0° |
| C9 | C10 | C11 | C6 | 2.1° | 0.2° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | O3 | 179.8° | 179.8° |
| C10 | C9 | C8 | H18 | 179.8° | 179.8° |
| O2 | C5 | C4 | H15 | 119.7° | 120.0° |
| O2 | C5 | C4 | H16 | 119.8° | 120.0° |
| C5 | O2 | C6 | C11 | 131.9° | 180.0° |
| O2 | C5 | C4 | C1 | 95.1° | 180.0° |
| O2 | C5 | C4 | H13 | 25.2° | 60.0° |
| O2 | C5 | C4 | H14 | 144.5° | 60.1° |
| O2 | C5 | H15 | H16 | 120.8° | 120.0° |
| C4 | C5 | O2 | C6 | 161.2° | 180.0° |
| C5 | C4 | C1 | H13 | 120.4° | 120.0° |
| C5 | C4 | C1 | H14 | 120.3° | 119.9° |
| C5 | C4 | C1 | O1 | 84.0° | 0.3° |
| C5 | C4 | C1 | N1 | 96.8° | 180.0° |
| C5 | C4 | H13 | H14 | 119.0° | 120.0° |
| C4 | C5 | H15 | H16 | 120.8° | 120.0° |
| O2 | C6 | C11 | C10 | 179.4° | 180.0° |
| O2 | C6 | C11 | O3 | 2.8° | 0.0° |
| C6 | O2 | C5 | H15 | 79.1° | 60.0° |
| C6 | O2 | C5 | H16 | 41.4° | 60.0° |
| O2 | C6 | C7 | H17 | 1.5° | 0.0° |
| C6 | C11 | C10 | O3 | 177.8° | 180.0° |
| C6 | C11 | O3 | C12 | 109.2° | 174.4° |
| C6 | C11 | C10 | H1 | 177.9° | 180.0° |
| C11 | C6 | C7 | H17 | 178.3° | 180.0° |
| C10 | C11 | O3 | C12 | 73.0° | 5.7° |
| C11 | C10 | C9 | H19 | 179.1° | 180.0° |
| C4 | C1 | O1 | N1 | 179.2° | 179.7° |
| C4 | C1 | N1 | C2 | 0.2° | 180.0° |
| C4 | C1 | N1 | C3 | 179.6° | 0.0° |
| C1 | C4 | H13 | H14 | 119.0° | 120.0° |
| C1 | C4 | C5 | H15 | 145.1° | 60.0° |
| C1 | C4 | C5 | H16 | 24.6° | 60.0° |
| C11 | O3 | C12 | C13 | 35.6° | 113.2° |
| C11 | O3 | C12 | C16 | 146.4° | 67.1° |
| O3 | C11 | C10 | H1 | 0.2° | 0.0° |
| O1 | C1 | N1 | C2 | 179.4° | 0.2° |
| O1 | C1 | N1 | C3 | 0.4° | 179.8° |
| O1 | C1 | C4 | H13 | 155.7° | 119.7° |
| O1 | C1 | C4 | H14 | 36.3° | 120.2° |
| C1 | N1 | C2 | C3 | 179.9° | 180.0° |
| C1 | N1 | C2 | H6 | 180.0° | 90.0° |
| C1 | N1 | C2 | H7 | 60.0° | 150.0° |
| C1 | N1 | C2 | H8 | 60.0° | 30.0° |
| C1 | N1 | C3 | H10 | 180.0° | 0.0° |
| C1 | N1 | C3 | H11 | 60.0° | 120.0° |
| C1 | N1 | C3 | H12 | 60.0° | 120.1° |
| N1 | C1 | C4 | H13 | 23.5° | 60.0° |
| N1 | C1 | C4 | H14 | 142.8° | 60.0° |
| O3 | C12 | C13 | C16 | 178.0° | 179.8° |
| O3 | C12 | C13 | C14 | 179.1° | 179.7° |
| O3 | C12 | C16 | C17 | 0.8° | 0.2° |
| O3 | C12 | C16 | N2 | 179.0° | 179.7° |
| O3 | C12 | C13 | H2 | 0.9° | 0.3° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C16 | C17 | 178.9° | 180.0° |
| C13 | C12 | C16 | N2 | 0.9° | 0.0° |
| C12 | C13 | C14 | H3 | 179.3° | 180.0° |
| C14 | C13 | C12 | C16 | 1.1° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | N2 | 0.0° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| N1 | C2 | H6 | H7 | 120.0° | 120.0° |
| N1 | C2 | H6 | H8 | 120.0° | 119.9° |
| N1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C2 | N1 | C3 | H10 | 0.2° | 180.0° |
| C2 | N1 | C3 | H11 | 119.9° | 60.0° |
| C2 | N1 | C3 | H12 | 120.1° | 59.9° |
| C3 | N1 | C2 | H6 | 0.1° | 90.0° |
| C3 | N1 | C2 | H7 | 120.1° | 30.0° |
| C3 | N1 | C2 | H8 | 119.9° | 150.0° |
| N1 | C3 | H10 | H11 | 120.0° | 120.0° |
| N1 | C3 | H10 | H12 | 120.0° | 120.0° |
| N1 | C3 | H11 | H12 | 120.0° | 120.0° |
| C12 | C16 | C17 | N2 | 179.8° | 180.0° |
| C12 | C16 | N2 | C15 | 0.2° | 0.0° |
| C12 | C16 | C17 | C18 | 179.7° | 179.9° |
| C12 | C16 | N2 | C20 | 179.9° | 179.9° |
| C16 | C12 | C13 | H2 | 178.9° | 180.0° |
| C12 | C16 | C17 | H5 | 0.3° | 0.0° |
| C14 | C15 | N2 | C16 | 0.3° | 0.0° |
| C14 | C15 | N2 | H4 | 180.0° | 179.9° |
| C14 | C15 | N2 | C20 | 179.4° | 179.9° |
| C15 | C14 | C13 | H2 | 179.3° | 180.0° |
| C17 | C16 | N2 | C15 | 179.6° | 179.9° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C17 | C16 | N2 | C20 | 0.1° | 0.0° |
| C16 | C17 | C18 | C20 | 0.7° | 0.0° |
| C16 | C17 | C18 | C19 | 179.3° | 179.9° |
| C16 | N2 | C15 | C20 | 179.7° | 179.9° |
| N2 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | N2 | C20 | C18 | 0.4° | 0.0° |
| C16 | N2 | C15 | H4 | 179.7° | 180.0° |
| N2 | C16 | C17 | H5 | 179.5° | 180.0° |
| C16 | N2 | C20 | H9 | 179.6° | 179.9° |
| C15 | N2 | C20 | C18 | 179.9° | 179.9° |
| N2 | C15 | C14 | H3 | 180.0° | 180.0° |
| C15 | N2 | C20 | H9 | 0.1° | 0.1° |
| C17 | C18 | C20 | N2 | 0.7° | 0.0° |
| C17 | C18 | C20 | C19 | 180.0° | 179.9° |
| C17 | C18 | C19 | N3 | 7.2° | 75.3° |
| C17 | C18 | C20 | H9 | 179.4° | 180.0° |
| N2 | C20 | C18 | H9 | 180.0° | 180.0° |
| N2 | C20 | C18 | C19 | 179.4° | 179.9° |
| C20 | N2 | C15 | H4 | 0.6° | 0.1° |
| C20 | C18 | C19 | N3 | 172.8° | 104.5° |
| C20 | C18 | C17 | H5 | 179.3° | 180.0° |
| C19 | C18 | C17 | H5 | 0.7° | 0.1° |
| C19 | C18 | C20 | H9 | 0.6° | 0.1° |
| H1 | C10 | C9 | H19 | 0.9° | 0.2° |
| H2 | C13 | C14 | H3 | 0.7° | 0.0° |
| H3 | C14 | C15 | H4 | 0.0° | 0.1° |
| H6 | C2 | H7 | H8 | 120.0° | 120.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.1° |
| H13 | C4 | C5 | H15 | 94.5° | 180.0° |
| H13 | C4 | C5 | H16 | 145.0° | 60.0° |
| H14 | C4 | C5 | H15 | 24.8° | 60.0° |
| H14 | C4 | C5 | H16 | 95.7° | 180.0° |
| H17 | C7 | C8 | H18 | 0.5° | 0.1° |
| H18 | C8 | C9 | H19 | 0.2° | 0.3° |
