VMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C22 | sing | 1.40Å | 1.35Å | |
| F25 | C22 | sing | 1.40Å | 1.36Å | |
| F33 | C32 | sing | 1.40Å | 1.36Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C19 | sing | 1.51Å | 1.48Å | |
| C22 | F23 | sing | 1.40Å | 1.36Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C30 | sing | 1.51Å | 1.49Å | |
| C32 | F34 | sing | 1.40Å | 1.35Å | |
| C32 | F35 | sing | 1.40Å | 1.37Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C6 | sing | 1.51Å | 1.51Å | |
| C15 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.37Å | |
| C8 | O9 | doub | 1.21Å | 1.22Å | |
| N7 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| C1 | N2 | sing | 1.47Å | 1.42Å | |
| N2 | C3 | sing | 1.46Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C22 | F25 | 103.0° | 109.5° |
| F24 | C22 | C19 | 112.6° | 109.5° |
| F24 | C22 | F23 | 104.8° | 109.5° |
| F25 | C22 | C19 | 113.3° | 109.5° |
| F25 | C22 | F23 | 107.8° | 109.4° |
| F33 | C32 | C30 | 111.9° | 109.5° |
| F33 | C32 | F34 | 105.8° | 109.5° |
| F33 | C32 | F35 | 103.3° | 109.5° |
| C28 | C29 | C30 | 119.4° | 120.0° |
| C29 | C28 | C27 | 120.4° | 120.0° |
| C29 | C28 | H13 | 119.8° | 120.0° |
| C28 | C29 | H14 | 120.3° | 120.0° |
| C29 | C30 | C32 | 119.8° | 120.0° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C30 | C29 | H14 | 120.3° | 120.0° |
| C28 | C27 | C26 | 120.7° | 120.0° |
| C28 | C27 | H12 | 119.7° | 120.0° |
| C27 | C28 | H13 | 119.8° | 120.1° |
| C19 | C22 | F23 | 114.3° | 109.5° |
| C22 | C19 | C20 | 118.9° | 119.9° |
| C22 | C19 | C18 | 120.9° | 119.9° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C20 | C19 | C18 | 120.2° | 120.3° |
| C19 | C20 | H10 | 120.0° | 119.9° |
| C20 | C21 | C16 | 120.0° | 119.9° |
| C21 | C20 | H10 | 120.0° | 120.0° |
| C20 | C21 | H11 | 120.0° | 120.1° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H9 | 120.2° | 119.9° |
| C21 | C16 | C17 | 119.7° | 119.7° |
| C21 | C16 | C15 | 120.0° | 120.1° |
| C16 | C21 | H11 | 120.0° | 120.1° |
| C30 | C32 | F34 | 116.0° | 109.5° |
| C30 | C32 | F35 | 112.4° | 109.4° |
| C32 | C30 | C31 | 120.3° | 120.0° |
| F34 | C32 | F35 | 106.3° | 109.5° |
| C30 | C31 | C26 | 121.0° | 120.0° |
| C30 | C31 | H18 | 119.5° | 120.1° |
| C27 | C26 | C31 | 118.6° | 120.0° |
| C27 | C26 | C6 | 120.7° | 120.0° |
| C26 | C27 | H12 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.5° | 119.9° |
| C18 | C17 | H8 | 119.8° | 120.1° |
| C17 | C18 | H9 | 120.1° | 119.9° |
| C17 | C16 | C15 | 120.3° | 120.2° |
| C16 | C17 | H8 | 119.7° | 120.0° |
| C16 | C15 | C14 | 116.6° | 120.2° |
| C16 | C15 | C10 | 124.6° | 120.2° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C14 | C15 | C10 | 118.6° | 119.6° |
| C15 | C14 | H7 | 119.6° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.4° |
| C14 | C13 | H6 | 120.2° | 119.8° |
| C13 | C14 | H7 | 119.6° | 120.0° |
| C31 | C26 | C6 | 120.7° | 120.0° |
| C26 | C31 | H18 | 119.5° | 119.9° |
| C26 | C6 | N7 | 105.3° | 109.5° |
| C26 | C6 | C4 | 118.7° | 109.5° |
| C26 | C6 | H19 | 109.2° | 109.4° |
| C15 | C10 | C8 | 120.0° | 120.2° |
| C15 | C10 | C11 | 120.9° | 119.5° |
| C13 | C12 | C11 | 120.0° | 120.4° |
| C13 | C12 | H5 | 120.0° | 119.8° |
| C12 | C13 | H6 | 120.1° | 119.8° |
| C8 | C10 | C11 | 119.0° | 120.3° |
| C10 | C8 | N7 | 118.5° | 120.0° |
| C10 | C8 | O9 | 115.8° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | H4 | 120.1° | 120.0° |
| C12 | C11 | H4 | 120.1° | 120.0° |
| C11 | C12 | H5 | 120.0° | 119.9° |
| N7 | C8 | O9 | 125.7° | 120.0° |
| C8 | N7 | C6 | 120.1° | 120.0° |
| C8 | N7 | H20 | 119.9° | 120.0° |
| N7 | C6 | C4 | 103.8° | 109.5° |
| N7 | C6 | H19 | 110.1° | 109.5° |
| C6 | N7 | H20 | 120.0° | 120.0° |
| C6 | C4 | O5 | 125.5° | 120.0° |
| C6 | C4 | N2 | 112.6° | 120.0° |
| C4 | C6 | H19 | 109.4° | 109.5° |
| O5 | C4 | N2 | 121.7° | 120.0° |
| C4 | N2 | C1 | 125.7° | 120.0° |
| C4 | N2 | C3 | 118.5° | 120.0° |
| C1 | N2 | C3 | 115.7° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.4° |
| N2 | C1 | H2 | 109.4° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C3 | H15 | 109.5° | 109.5° |
| N2 | C3 | H16 | 109.5° | 109.5° |
| N2 | C3 | H17 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H15 | C3 | H17 | 109.4° | 109.4° |
| H16 | C3 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C22 | F25 | C19 | 121.9° | 120.0° |
| F24 | C22 | F25 | F23 | 110.5° | 120.0° |
| F24 | C22 | C19 | F23 | 119.5° | 120.1° |
| F24 | C22 | C19 | C20 | 94.1° | 30.0° |
| F24 | C22 | C19 | C18 | 85.7° | 150.0° |
| F25 | C22 | C19 | F23 | 124.1° | 119.9° |
| F25 | C22 | C19 | C20 | 22.3° | 150.0° |
| F25 | C22 | C19 | C18 | 157.9° | 30.0° |
| F33 | C32 | C30 | C29 | 25.1° | 120.0° |
| F33 | C32 | C30 | F34 | 121.5° | 120.0° |
| F33 | C32 | C30 | F35 | 115.8° | 120.0° |
| F33 | C32 | F34 | F35 | 109.4° | 120.0° |
| F33 | C32 | C30 | C31 | 154.4° | 60.2° |
| C28 | C29 | C30 | H14 | 180.0° | 180.0° |
| C29 | C28 | C27 | H13 | 180.0° | 180.0° |
| C28 | C29 | C30 | C32 | 178.6° | 180.0° |
| C28 | C29 | C30 | C31 | 0.8° | 0.2° |
| C29 | C28 | C27 | C26 | 0.7° | 0.0° |
| C29 | C28 | C27 | H12 | 179.3° | 180.0° |
| C30 | C29 | C28 | C27 | 0.2° | 0.0° |
| C29 | C30 | C32 | C31 | 179.4° | 179.8° |
| C29 | C30 | C32 | F34 | 96.4° | 0.0° |
| C29 | C30 | C32 | F35 | 140.9° | 120.0° |
| C29 | C30 | C31 | C26 | 0.5° | 0.5° |
| C30 | C29 | C28 | H13 | 179.8° | 180.0° |
| C29 | C30 | C31 | H18 | 179.5° | 180.0° |
| C28 | C27 | C26 | H12 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 1.0° | 0.2° |
| C28 | C27 | C26 | C6 | 179.5° | 179.9° |
| C27 | C28 | C29 | H14 | 179.8° | 180.0° |
| C22 | C19 | C20 | C18 | 179.8° | 180.0° |
| C22 | C19 | C20 | C21 | 179.8° | 179.7° |
| C22 | C19 | C18 | C17 | 179.7° | 179.9° |
| C22 | C19 | C18 | H9 | 0.3° | 0.0° |
| C22 | C19 | C20 | H10 | 0.2° | 0.0° |
| F23 | C22 | C19 | C20 | 146.4° | 90.1° |
| F23 | C22 | C19 | C18 | 33.8° | 89.9° |
| C19 | C20 | C21 | H10 | 180.0° | 179.8° |
| C19 | C20 | C21 | C16 | 0.4° | 0.6° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H9 | 179.9° | 180.0° |
| C19 | C20 | C21 | H11 | 179.6° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C16 | H11 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 1.1° | 0.5° |
| C20 | C21 | C16 | C15 | 179.6° | 179.7° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.8° | 0.1° |
| C19 | C18 | C17 | H8 | 179.2° | 180.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 1.3° | 0.2° |
| C21 | C16 | C17 | C15 | 178.5° | 179.7° |
| C21 | C16 | C15 | C14 | 125.4° | 58.1° |
| C21 | C16 | C15 | C10 | 49.8° | 122.5° |
| C21 | C16 | C17 | H8 | 178.7° | 179.7° |
| C16 | C21 | C20 | H10 | 179.6° | 179.7° |
| C30 | C32 | F34 | F35 | 125.8° | 120.0° |
| C32 | C30 | C31 | C26 | 178.9° | 179.7° |
| C32 | C30 | C29 | H14 | 1.4° | 0.0° |
| C32 | C30 | C31 | H18 | 1.1° | 0.2° |
| F34 | C32 | C30 | C31 | 84.1° | 179.8° |
| F35 | C32 | C30 | C31 | 38.6° | 59.8° |
| C30 | C31 | C26 | C27 | 0.4° | 0.5° |
| C30 | C31 | C26 | H18 | 180.0° | 179.5° |
| C30 | C31 | C26 | C6 | 178.9° | 179.7° |
| C31 | C30 | C29 | H14 | 179.2° | 179.7° |
| C27 | C26 | C31 | C6 | 178.5° | 179.8° |
| C27 | C26 | C6 | N7 | 66.7° | 47.5° |
| C27 | C26 | C6 | C4 | 48.8° | 72.5° |
| C26 | C27 | C28 | H13 | 179.3° | 180.0° |
| C27 | C26 | C31 | H18 | 179.6° | 180.0° |
| C27 | C26 | C6 | H19 | 175.1° | 167.5° |
| C18 | C17 | C16 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 53.0° | 121.7° |
| C17 | C16 | C15 | C10 | 131.8° | 57.7° |
| C16 | C17 | C18 | H9 | 179.2° | 180.0° |
| C17 | C16 | C21 | H11 | 178.9° | 180.0° |
| C16 | C15 | C14 | C10 | 175.5° | 179.4° |
| C16 | C15 | C14 | C13 | 174.9° | 180.0° |
| C16 | C15 | C10 | C8 | 8.2° | 0.3° |
| C16 | C15 | C10 | C11 | 173.1° | 180.0° |
| C16 | C15 | C14 | H7 | 5.1° | 0.6° |
| C15 | C16 | C17 | H8 | 0.3° | 0.0° |
| C15 | C16 | C21 | H11 | 0.4° | 0.3° |
| C15 | C14 | C13 | H7 | 180.0° | 179.4° |
| C15 | C14 | C13 | C12 | 1.9° | 0.3° |
| C14 | C15 | C10 | C8 | 176.6° | 179.7° |
| C14 | C15 | C10 | C11 | 2.0° | 0.6° |
| C15 | C14 | C13 | H6 | 178.1° | 179.7° |
| C13 | C14 | C15 | C10 | 0.6° | 0.6° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 3.1° | 0.1° |
| C14 | C13 | C12 | H5 | 176.8° | 180.0° |
| C31 | C26 | C6 | N7 | 111.7° | 132.7° |
| C31 | C26 | C6 | C4 | 132.8° | 107.3° |
| C31 | C26 | C27 | H12 | 179.0° | 179.8° |
| C31 | C26 | C6 | H19 | 6.4° | 12.7° |
| C26 | C6 | N7 | C8 | 74.5° | 155.0° |
| C26 | C6 | N7 | C4 | 125.4° | 120.0° |
| C26 | C6 | N7 | H19 | 117.6° | 120.0° |
| C26 | C6 | C4 | H19 | 126.2° | 120.0° |
| C26 | C6 | C4 | O5 | 111.8° | 89.7° |
| C26 | C6 | C4 | N2 | 72.7° | 90.3° |
| C6 | C26 | C27 | H12 | 0.5° | 0.1° |
| C6 | C26 | C31 | H18 | 1.1° | 0.2° |
| C26 | C6 | N7 | H20 | 105.6° | 25.0° |
| C15 | C10 | C8 | C11 | 178.7° | 179.8° |
| C15 | C10 | C11 | C12 | 0.8° | 0.2° |
| C15 | C10 | C8 | N7 | 147.6° | 173.5° |
| C15 | C10 | C8 | O9 | 33.8° | 6.6° |
| C15 | C10 | C11 | H4 | 179.1° | 179.7° |
| C10 | C15 | C14 | H7 | 179.4° | 180.0° |
| C13 | C12 | C11 | C10 | 1.8° | 0.1° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | H4 | 178.2° | 180.0° |
| C12 | C13 | C14 | H7 | 178.1° | 179.7° |
| C8 | C10 | C11 | C12 | 177.8° | 180.0° |
| C10 | C8 | N7 | O9 | 178.5° | 180.0° |
| C10 | C8 | N7 | C6 | 176.7° | 180.0° |
| C8 | C10 | C11 | H4 | 2.2° | 0.0° |
| C10 | C8 | N7 | H20 | 3.3° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C11 | C10 | C8 | N7 | 33.7° | 6.7° |
| C11 | C10 | C8 | O9 | 144.9° | 173.2° |
| C10 | C11 | C12 | H5 | 178.2° | 180.0° |
| C11 | C12 | C13 | H6 | 176.9° | 179.9° |
| C8 | N7 | C6 | H20 | 180.0° | 180.0° |
| C8 | N7 | C6 | C4 | 160.1° | 85.0° |
| C8 | N7 | C6 | H19 | 43.1° | 35.1° |
| O9 | C8 | N7 | C6 | 4.8° | 0.1° |
| O9 | C8 | N7 | H20 | 175.2° | 180.0° |
| N7 | C6 | C4 | H19 | 117.4° | 120.0° |
| N7 | C6 | C4 | O5 | 4.5° | 30.4° |
| N7 | C6 | C4 | N2 | 170.9° | 149.7° |
| C6 | C4 | O5 | N2 | 175.1° | 179.9° |
| C6 | C4 | N2 | C1 | 5.2° | 174.3° |
| C6 | C4 | N2 | C3 | 179.3° | 5.6° |
| C4 | C6 | N7 | H20 | 19.9° | 95.0° |
| O5 | C4 | N2 | C1 | 179.2° | 5.7° |
| O5 | C4 | N2 | C3 | 3.6° | 174.4° |
| O5 | C4 | C6 | H19 | 122.0° | 150.4° |
| C4 | N2 | C1 | C3 | 175.7° | 179.9° |
| C4 | N2 | C1 | H1 | 180.0° | 0.1° |
| C4 | N2 | C1 | H2 | 60.0° | 119.9° |
| C4 | N2 | C1 | H3 | 60.0° | 120.0° |
| C4 | N2 | C3 | H15 | 180.0° | 93.5° |
| C4 | N2 | C3 | H16 | 60.0° | 26.6° |
| C4 | N2 | C3 | H17 | 60.0° | 146.5° |
| N2 | C4 | C6 | H19 | 53.5° | 29.7° |
| N2 | C1 | H1 | H2 | 120.0° | 120.1° |
| N2 | C1 | H1 | H3 | 120.0° | 119.9° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H15 | 4.0° | 86.4° |
| C1 | N2 | C3 | H16 | 116.0° | 153.5° |
| C1 | N2 | C3 | H17 | 124.0° | 33.5° |
| C3 | N2 | C1 | H1 | 4.3° | 180.0° |
| C3 | N2 | C1 | H2 | 124.3° | 60.0° |
| C3 | N2 | C1 | H3 | 115.7° | 60.1° |
| N2 | C3 | H15 | H16 | 120.0° | 120.0° |
| N2 | C3 | H15 | H17 | 120.0° | 120.0° |
| N2 | C3 | H16 | H17 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H5 | 1.8° | 0.0° |
| H5 | C12 | C13 | H6 | 3.2° | 0.0° |
| H6 | C13 | C14 | H7 | 1.9° | 0.3° |
| H8 | C17 | C18 | H9 | 0.8° | 0.1° |
| H10 | C20 | C21 | H11 | 0.4° | 0.2° |
| H12 | C27 | C28 | H13 | 0.7° | 0.0° |
| H13 | C28 | C29 | H14 | 0.2° | 0.0° |
| H15 | C3 | H16 | H17 | 120.0° | 120.0° |
| H19 | C6 | N7 | H20 | 136.9° | 145.0° |
