VMQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F35 | C32 | sing | 1.40Å | 1.36Å | |
| F34 | C32 | sing | 1.40Å | 1.35Å | |
| F33 | C32 | sing | 1.40Å | 1.34Å | |
| C32 | C30 | sing | 1.51Å | 1.49Å | |
| F24 | C22 | sing | 1.40Å | 1.36Å | |
| F25 | C22 | sing | 1.40Å | 1.36Å | |
| C22 | C19 | sing | 1.51Å | 1.48Å | |
| C22 | F23 | sing | 1.40Å | 1.36Å | |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| F38 | C36 | sing | 1.40Å | 1.35Å | |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C36 | sing | 1.51Å | 1.48Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | F39 | sing | 1.40Å | 1.34Å | |
| C36 | F37 | sing | 1.40Å | 1.36Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.45Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C6 | sing | 1.51Å | 1.49Å | |
| C13 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.45Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| O5 | C4 | doub | 1.21Å | 1.22Å | |
| N7 | C8 | sing | 1.35Å | 1.36Å | |
| N7 | C6 | sing | 1.46Å | 1.43Å | |
| N12 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.21Å | |
| C6 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N2 | sing | 1.35Å | 1.39Å | |
| C3 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C1 | sing | 1.47Å | 1.44Å | |
| 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 | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F35 | C32 | F34 | 107.2° | 109.5° |
| F35 | C32 | F33 | 104.2° | 109.5° |
| F35 | C32 | C30 | 112.7° | 109.5° |
| F34 | C32 | F33 | 106.4° | 109.5° |
| F34 | C32 | C30 | 112.3° | 109.5° |
| F33 | C32 | C30 | 113.4° | 109.4° |
| C32 | C30 | C29 | 118.5° | 120.0° |
| C32 | C30 | C31 | 121.6° | 120.0° |
| F24 | C22 | F25 | 105.0° | 109.4° |
| F24 | C22 | C19 | 110.8° | 109.5° |
| F24 | C22 | F23 | 107.5° | 109.5° |
| F25 | C22 | C19 | 112.5° | 109.5° |
| F25 | C22 | F23 | 107.0° | 109.4° |
| C19 | C22 | F23 | 113.6° | 109.5° |
| C22 | C19 | C20 | 117.9° | 119.9° |
| C22 | C19 | C18 | 122.2° | 119.8° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C30 | C29 | C28 | 119.5° | 120.0° |
| C30 | C29 | H12 | 120.3° | 120.0° |
| C30 | C31 | C26 | 120.2° | 120.0° |
| C30 | C31 | H16 | 119.9° | 120.0° |
| C29 | C28 | C36 | 121.3° | 120.1° |
| C29 | C28 | C27 | 121.0° | 120.0° |
| C28 | C29 | H12 | 120.3° | 120.0° |
| C19 | C20 | C21 | 120.9° | 120.1° |
| C20 | C19 | C18 | 119.9° | 120.3° |
| C19 | C20 | H9 | 119.5° | 119.9° |
| C20 | C21 | C16 | 119.7° | 119.9° |
| C21 | C20 | H9 | 119.6° | 120.0° |
| C20 | C21 | H10 | 120.2° | 120.1° |
| C19 | C18 | C17 | 119.0° | 120.1° |
| C19 | C18 | H8 | 120.5° | 120.0° |
| F38 | C36 | C28 | 113.1° | 109.5° |
| F38 | C36 | F39 | 108.9° | 109.5° |
| F38 | C36 | F37 | 105.5° | 109.4° |
| C21 | C16 | C17 | 119.6° | 119.7° |
| C21 | C16 | C15 | 119.5° | 120.2° |
| C16 | C21 | H10 | 120.2° | 120.0° |
| C31 | C26 | C27 | 119.7° | 120.0° |
| C31 | C26 | C6 | 123.3° | 120.0° |
| C26 | C31 | H16 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.9° | 119.9° |
| C18 | C17 | H7 | 119.5° | 120.0° |
| C17 | C18 | H8 | 120.5° | 119.9° |
| C36 | C28 | C27 | 117.7° | 119.9° |
| C28 | C36 | F39 | 107.6° | 109.5° |
| C28 | C36 | F37 | 112.8° | 109.5° |
| C28 | C27 | C26 | 119.9° | 119.9° |
| C28 | C27 | H11 | 120.0° | 120.1° |
| F39 | C36 | F37 | 108.6° | 109.4° |
| C17 | C16 | C15 | 120.9° | 120.1° |
| C16 | C17 | H7 | 119.5° | 120.1° |
| C16 | C15 | C14 | 117.9° | 121.0° |
| C16 | C15 | C10 | 124.5° | 121.0° |
| C15 | C14 | C13 | 118.4° | 119.2° |
| C14 | C15 | C10 | 117.6° | 118.1° |
| C15 | C14 | H6 | 120.8° | 120.4° |
| C14 | C13 | N12 | 124.6° | 121.2° |
| C14 | C13 | H5 | 117.7° | 119.4° |
| C13 | C14 | H6 | 120.8° | 120.4° |
| C15 | C10 | C8 | 119.7° | 120.7° |
| C15 | C10 | C11 | 120.7° | 118.7° |
| C27 | C26 | C6 | 116.9° | 120.0° |
| C26 | C27 | H11 | 120.1° | 120.0° |
| C26 | C6 | N7 | 98.8° | 109.5° |
| C26 | C6 | C4 | 112.2° | 109.5° |
| C26 | C6 | H17 | 112.5° | 109.5° |
| C13 | N12 | C11 | 116.0° | 122.1° |
| N12 | C13 | H5 | 117.7° | 119.4° |
| C8 | C10 | C11 | 119.6° | 120.7° |
| C10 | C8 | N7 | 113.6° | 120.1° |
| C10 | C8 | O9 | 120.2° | 120.0° |
| C10 | C11 | N12 | 122.6° | 120.7° |
| C10 | C11 | H4 | 118.7° | 119.6° |
| O5 | C4 | C6 | 121.5° | 120.1° |
| O5 | C4 | N2 | 124.8° | 120.0° |
| C8 | N7 | C6 | 120.2° | 120.0° |
| N7 | C8 | O9 | 126.2° | 119.9° |
| C8 | N7 | H18 | 119.9° | 119.9° |
| N7 | C6 | C4 | 106.3° | 109.5° |
| N7 | C6 | H17 | 113.6° | 109.5° |
| C6 | N7 | H18 | 119.9° | 120.0° |
| N12 | C11 | H4 | 118.7° | 119.7° |
| C6 | C4 | N2 | 113.7° | 120.0° |
| C4 | C6 | H17 | 112.5° | 109.5° |
| C4 | N2 | C3 | 121.3° | 120.0° |
| C4 | N2 | C1 | 120.6° | 120.0° |
| C3 | N2 | C1 | 117.2° | 120.0° |
| N2 | C3 | H13 | 109.5° | 109.5° |
| N2 | C3 | H14 | 109.5° | 109.5° |
| N2 | C3 | H15 | 109.5° | 109.4° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.4° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F35 | C32 | F34 | F33 | 111.0° | 120.0° |
| F35 | C32 | F34 | C30 | 124.4° | 120.0° |
| F35 | C32 | F33 | C30 | 122.9° | 120.0° |
| F35 | C32 | C30 | C29 | 60.2° | 120.0° |
| F35 | C32 | C30 | C31 | 119.5° | 60.3° |
| F34 | C32 | F33 | C30 | 124.0° | 120.0° |
| F34 | C32 | C30 | C29 | 61.1° | 120.0° |
| F34 | C32 | C30 | C31 | 119.2° | 59.7° |
| F33 | C32 | C30 | C29 | 178.3° | 0.0° |
| F33 | C32 | C30 | C31 | 1.5° | 179.7° |
| C32 | C30 | C29 | C31 | 179.8° | 179.7° |
| C32 | C30 | C29 | C28 | 179.2° | 180.0° |
| C32 | C30 | C31 | C26 | 179.7° | 179.7° |
| C32 | C30 | C29 | H12 | 0.8° | 0.1° |
| C32 | C30 | C31 | H16 | 0.3° | 0.3° |
| F24 | C22 | F25 | C19 | 120.5° | 120.0° |
| F24 | C22 | F25 | F23 | 114.0° | 120.0° |
| F24 | C22 | C19 | F23 | 121.1° | 120.0° |
| F24 | C22 | C19 | C20 | 93.6° | 30.0° |
| F24 | C22 | C19 | C18 | 86.0° | 150.0° |
| F25 | C22 | C19 | F23 | 121.8° | 120.0° |
| F25 | C22 | C19 | C20 | 23.5° | 150.0° |
| F25 | C22 | C19 | C18 | 156.9° | 30.0° |
| C22 | C19 | C20 | C18 | 179.6° | 180.0° |
| C22 | C19 | C20 | C21 | 179.5° | 179.7° |
| C22 | C19 | C18 | C17 | 179.3° | 180.0° |
| C22 | C19 | C18 | H8 | 0.7° | 0.1° |
| C22 | C19 | C20 | H9 | 0.5° | 0.0° |
| F23 | C22 | C19 | C20 | 145.3° | 90.0° |
| F23 | C22 | C19 | C18 | 35.1° | 90.0° |
| C30 | C29 | C28 | H12 | 180.0° | 179.9° |
| C29 | C30 | C31 | C26 | 0.1° | 0.6° |
| C30 | C29 | C28 | C36 | 179.8° | 180.0° |
| C30 | C29 | C28 | C27 | 0.3° | 0.1° |
| C29 | C30 | C31 | H16 | 179.9° | 179.9° |
| C31 | C30 | C29 | C28 | 0.6° | 0.4° |
| C30 | C31 | C26 | H16 | 180.0° | 179.4° |
| C30 | C31 | C26 | C27 | 0.7° | 0.6° |
| C30 | C31 | C26 | C6 | 178.3° | 179.7° |
| C31 | C30 | C29 | H12 | 179.4° | 179.8° |
| C29 | C28 | C36 | F38 | 32.0° | 150.0° |
| C29 | C28 | C36 | C27 | 179.6° | 180.0° |
| C29 | C28 | C36 | F39 | 88.4° | 90.0° |
| C29 | C28 | C36 | F37 | 151.7° | 30.0° |
| C29 | C28 | C27 | C26 | 0.5° | 0.0° |
| C29 | C28 | C27 | H11 | 179.5° | 180.0° |
| C19 | C20 | C21 | H9 | 180.0° | 179.8° |
| C19 | C20 | C21 | C16 | 0.3° | 0.6° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | H8 | 179.6° | 179.9° |
| C19 | C20 | C21 | H10 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C21 | C16 | H10 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 0.4° | 0.6° |
| C20 | C21 | C16 | C15 | 178.4° | 179.7° |
| C19 | C18 | C17 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H7 | 179.8° | 180.0° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| F38 | C36 | C28 | F39 | 120.4° | 120.1° |
| F38 | C36 | C28 | F37 | 119.7° | 120.0° |
| F38 | C36 | C28 | C27 | 148.4° | 30.0° |
| F38 | C36 | F39 | F37 | 114.5° | 119.9° |
| C21 | C16 | C17 | C18 | 0.2° | 0.3° |
| C21 | C16 | C17 | C15 | 178.8° | 179.7° |
| C21 | C16 | C15 | C14 | 121.8° | 57.7° |
| C21 | C16 | C15 | C10 | 59.6° | 122.2° |
| C21 | C16 | C17 | H7 | 179.8° | 179.7° |
| C16 | C21 | C20 | H9 | 179.7° | 179.7° |
| C31 | C26 | C27 | C28 | 1.0° | 0.3° |
| C31 | C26 | C27 | C6 | 177.7° | 179.7° |
| C31 | C26 | C6 | N7 | 64.7° | 46.9° |
| C31 | C26 | C6 | C4 | 47.0° | 73.1° |
| C31 | C26 | C27 | H11 | 179.0° | 179.7° |
| C31 | C26 | C6 | H17 | 175.1° | 166.9° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 178.6° | 180.0° |
| C28 | C36 | F39 | F37 | 122.5° | 120.0° |
| C36 | C28 | C27 | C26 | 179.1° | 180.0° |
| C36 | C28 | C27 | H11 | 1.0° | 0.0° |
| C36 | C28 | C29 | H12 | 0.2° | 0.1° |
| C27 | C28 | C36 | F39 | 91.2° | 90.0° |
| C27 | C28 | C36 | F37 | 28.7° | 150.0° |
| C28 | C27 | C26 | H11 | 180.0° | 180.0° |
| C28 | C27 | C26 | C6 | 178.7° | 180.0° |
| C27 | C28 | C29 | H12 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 57.0° | 122.0° |
| C17 | C16 | C15 | C10 | 121.6° | 58.1° |
| C16 | C17 | C18 | H8 | 179.8° | 179.9° |
| C17 | C16 | C21 | H10 | 179.5° | 180.0° |
| C16 | C15 | C14 | C10 | 178.7° | 180.0° |
| C16 | C15 | C14 | C13 | 179.6° | 179.9° |
| C16 | C15 | C10 | C8 | 0.7° | 0.0° |
| C16 | C15 | C10 | C11 | 179.4° | 179.6° |
| C16 | C15 | C14 | H6 | 0.5° | 0.0° |
| C15 | C16 | C17 | H7 | 1.4° | 0.1° |
| C15 | C16 | C21 | H10 | 1.7° | 0.3° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 0.4° | 0.2° |
| C14 | C15 | C10 | C8 | 179.4° | 180.0° |
| C14 | C15 | C10 | C11 | 0.8° | 0.3° |
| C15 | C14 | C13 | H5 | 179.6° | 180.0° |
| C13 | C14 | C15 | C10 | 0.9° | 0.1° |
| C14 | C13 | N12 | H5 | 180.0° | 179.8° |
| C14 | C13 | N12 | C11 | 0.2° | 0.2° |
| C15 | C10 | C8 | C11 | 179.8° | 179.7° |
| C15 | C10 | C8 | N7 | 129.4° | 173.9° |
| C15 | C10 | C11 | N12 | 0.3° | 0.4° |
| C15 | C10 | C8 | O9 | 51.2° | 6.0° |
| C15 | C10 | C11 | H4 | 179.7° | 179.7° |
| C10 | C15 | C14 | H6 | 179.2° | 180.0° |
| C27 | C26 | C6 | N7 | 112.9° | 132.8° |
| C27 | C26 | C6 | C4 | 135.4° | 107.2° |
| C27 | C26 | C31 | H16 | 179.3° | 180.0° |
| C27 | C26 | C6 | H17 | 7.3° | 12.8° |
| C26 | C6 | C4 | O5 | 96.9° | 96.4° |
| C26 | C6 | N7 | C8 | 77.9° | 155.0° |
| C26 | C6 | N7 | C4 | 116.3° | 120.0° |
| C26 | C6 | N7 | H17 | 119.4° | 120.0° |
| C26 | C6 | C4 | H17 | 128.1° | 120.0° |
| C26 | C6 | C4 | N2 | 84.8° | 83.6° |
| C6 | C26 | C27 | H11 | 1.3° | 0.0° |
| C6 | C26 | C31 | H16 | 1.7° | 0.3° |
| C26 | C6 | N7 | H18 | 102.1° | 25.0° |
| C13 | N12 | C11 | C10 | 0.2° | 0.1° |
| C13 | N12 | C11 | H4 | 179.7° | 180.0° |
| N12 | C13 | C14 | H6 | 179.7° | 179.7° |
| C10 | C8 | N7 | O9 | 179.4° | 180.0° |
| C10 | C8 | N7 | C6 | 178.2° | 180.0° |
| C8 | C10 | C11 | N12 | 179.9° | 180.0° |
| C8 | C10 | C11 | H4 | 0.1° | 0.1° |
| C10 | C8 | N7 | H18 | 1.7° | 0.0° |
| C11 | C10 | C8 | N7 | 50.4° | 6.4° |
| C10 | C11 | N12 | H4 | 180.0° | 179.9° |
| C11 | C10 | C8 | O9 | 129.0° | 173.6° |
| O5 | C4 | C6 | N7 | 10.0° | 23.6° |
| O5 | C4 | C6 | N2 | 178.3° | 180.0° |
| O5 | C4 | N2 | C3 | 156.1° | 4.7° |
| O5 | C4 | N2 | C1 | 13.1° | 175.3° |
| O5 | C4 | C6 | H17 | 135.0° | 143.6° |
| C8 | N7 | C6 | H18 | 180.0° | 180.0° |
| C8 | N7 | C6 | C4 | 165.7° | 85.0° |
| C8 | N7 | C6 | H17 | 41.5° | 35.0° |
| C6 | N7 | C8 | O9 | 2.4° | 0.0° |
| N7 | C6 | C4 | H17 | 124.9° | 120.0° |
| N7 | C6 | C4 | N2 | 168.3° | 156.5° |
| C11 | N12 | C13 | H5 | 179.8° | 180.0° |
| O9 | C8 | N7 | H18 | 177.6° | 180.0° |
| C6 | C4 | N2 | C3 | 25.7° | 175.4° |
| C6 | C4 | N2 | C1 | 165.2° | 4.6° |
| C4 | C6 | N7 | H18 | 14.3° | 95.0° |
| C4 | N2 | C3 | C1 | 169.5° | 180.0° |
| C4 | N2 | C1 | H1 | 180.0° | 179.6° |
| C4 | N2 | C1 | H2 | 60.0° | 59.6° |
| C4 | N2 | C1 | H3 | 60.0° | 60.4° |
| C4 | N2 | C3 | H13 | 180.0° | 90.0° |
| C4 | N2 | C3 | H14 | 60.0° | 150.0° |
| C4 | N2 | C3 | H15 | 60.0° | 30.0° |
| N2 | C4 | C6 | H17 | 43.3° | 36.4° |
| C3 | N2 | C1 | H1 | 10.4° | 0.4° |
| C3 | N2 | C1 | H2 | 109.6° | 120.4° |
| C3 | N2 | C1 | H3 | 130.4° | 119.6° |
| N2 | C3 | H13 | H14 | 120.0° | 120.0° |
| N2 | C3 | H13 | H15 | 120.0° | 120.0° |
| N2 | C3 | H14 | H15 | 120.0° | 120.0° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H13 | 10.5° | 90.0° |
| C1 | N2 | C3 | H14 | 130.5° | 30.0° |
| C1 | N2 | C3 | H15 | 109.5° | 150.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C13 | C14 | H6 | 0.3° | 0.1° |
| H7 | C17 | C18 | H8 | 0.2° | 0.0° |
| H9 | C20 | C21 | H10 | 0.3° | 0.3° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
| H17 | C6 | N7 | H18 | 138.5° | 145.0° |
