MG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C21 | sing | 1.40Å | 1.33Å | |
| F2 | C21 | sing | 1.40Å | 1.32Å | |
| F6 | C20 | sing | 1.40Å | 1.33Å | |
| F5 | C20 | sing | 1.40Å | 1.33Å | |
| C21 | F1 | sing | 1.40Å | 1.32Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | F4 | sing | 1.40Å | 1.35Å | |
| C19 | O3 | sing | 1.43Å | 1.40Å | |
| C19 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.37Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C4 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | C6 | sing | 1.47Å | 1.48Å | |
| N4 | C11 | sing | 1.39Å | 1.31Å | |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| C11 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | trip | 1.17Å | 1.20Å | |
| O1 | S1 | doub | 1.42Å | 1.49Å | |
| C9 | S1 | sing | 1.76Å | 1.72Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.48Å | |
| N3 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C21 | F2 | 107.5° | 109.5° |
| F3 | C21 | F1 | 110.4° | 109.5° |
| F3 | C21 | C19 | 112.2° | 109.4° |
| F2 | C21 | F1 | 107.1° | 109.5° |
| F2 | C21 | C19 | 109.6° | 109.5° |
| F6 | C20 | F5 | 110.2° | 109.4° |
| F6 | C20 | C19 | 110.1° | 109.5° |
| F6 | C20 | F4 | 108.4° | 109.5° |
| F5 | C20 | C19 | 108.0° | 109.5° |
| F5 | C20 | F4 | 109.5° | 109.5° |
| F1 | C21 | C19 | 109.8° | 109.5° |
| C21 | C19 | C20 | 111.8° | 109.4° |
| C21 | C19 | O3 | 110.3° | 109.5° |
| C21 | C19 | C16 | 112.6° | 109.5° |
| C19 | C20 | F4 | 110.6° | 109.5° |
| C20 | C19 | O3 | 104.7° | 109.5° |
| C20 | C19 | C16 | 109.5° | 109.4° |
| O3 | C19 | C16 | 107.6° | 109.5° |
| C19 | O3 | H20 | 109.5° | 114.0° |
| C19 | C16 | C17 | 122.8° | 120.0° |
| C19 | C16 | C15 | 120.1° | 119.9° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C17 | C16 | C15 | 117.0° | 120.1° |
| C16 | C17 | H19 | 119.7° | 120.0° |
| C17 | C18 | C5 | 121.8° | 119.9° |
| C17 | C18 | H18 | 119.1° | 120.0° |
| C18 | C17 | H19 | 119.7° | 119.9° |
| C16 | C15 | C14 | 122.6° | 120.1° |
| C16 | C15 | H17 | 118.7° | 119.9° |
| C18 | C5 | C14 | 117.6° | 119.8° |
| C18 | C5 | N1 | 121.6° | 120.0° |
| C5 | C18 | H18 | 119.1° | 120.1° |
| C15 | C14 | C5 | 120.3° | 119.9° |
| C15 | C14 | H16 | 119.9° | 120.1° |
| C14 | C15 | H17 | 118.7° | 119.9° |
| C14 | C5 | N1 | 120.8° | 120.1° |
| C5 | C14 | H16 | 119.9° | 120.0° |
| C5 | N1 | C1 | 115.6° | 111.0° |
| C5 | N1 | C2 | 122.0° | 111.3° |
| N1 | C1 | C4 | 115.9° | 109.6° |
| C1 | N1 | C2 | 119.8° | 111.6° |
| N1 | C1 | H14 | 107.9° | 109.5° |
| N1 | C1 | H15 | 107.9° | 109.5° |
| C1 | C4 | N2 | 110.4° | 108.5° |
| C1 | C4 | H12 | 109.2° | 109.6° |
| C1 | C4 | H13 | 109.2° | 109.7° |
| C4 | C1 | H14 | 107.8° | 109.9° |
| C4 | C1 | H15 | 107.8° | 109.0° |
| N1 | C2 | C3 | 109.7° | 109.3° |
| N1 | C2 | C6 | 101.4° | 109.5° |
| N1 | C2 | H8 | 112.6° | 109.5° |
| C4 | N2 | C3 | 109.7° | 118.2° |
| C4 | N2 | S1 | 108.5° | 120.9° |
| N2 | C4 | H12 | 109.2° | 109.7° |
| N2 | C4 | H13 | 109.3° | 109.6° |
| C13 | C12 | C11 | 119.1° | 119.1° |
| C12 | C13 | C9 | 118.9° | 118.5° |
| C12 | C13 | H1 | 120.5° | 120.8° |
| C13 | C12 | H2 | 120.4° | 120.4° |
| C12 | C11 | N4 | 119.4° | 119.7° |
| C12 | C11 | N3 | 121.4° | 120.6° |
| C11 | C12 | H2 | 120.5° | 120.5° |
| C13 | C9 | S1 | 120.6° | 120.4° |
| C13 | C9 | C10 | 119.3° | 119.3° |
| C9 | C13 | H1 | 120.5° | 120.7° |
| C3 | C2 | C6 | 108.2° | 109.5° |
| C2 | C3 | N2 | 111.3° | 108.5° |
| C2 | C3 | H6 | 109.0° | 109.6° |
| C2 | C3 | H7 | 109.0° | 109.8° |
| C3 | C2 | H8 | 111.5° | 109.5° |
| C2 | C6 | C7 | 178.8° | 180.0° |
| C6 | C2 | H8 | 112.9° | 109.6° |
| N4 | C11 | N3 | 119.2° | 119.7° |
| C11 | N4 | H3 | 109.5° | 120.0° |
| C11 | N4 | H4 | 109.4° | 120.0° |
| C3 | N2 | S1 | 110.2° | 120.9° |
| N2 | C3 | H6 | 109.0° | 109.6° |
| N2 | C3 | H7 | 109.0° | 109.6° |
| N2 | S1 | O1 | 110.2° | 106.4° |
| N2 | S1 | C9 | 108.8° | 107.2° |
| N2 | S1 | O2 | 105.8° | 106.4° |
| C11 | N3 | C10 | 120.7° | 121.6° |
| C6 | C7 | C8 | 179.2° | 180.0° |
| O1 | S1 | C9 | 110.2° | 106.4° |
| O1 | S1 | O2 | 113.2° | 123.1° |
| S1 | C9 | C10 | 120.0° | 120.3° |
| C9 | S1 | O2 | 108.5° | 106.4° |
| C9 | C10 | N3 | 120.5° | 120.9° |
| C9 | C10 | H5 | 119.7° | 119.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.4° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| N3 | C10 | H5 | 119.7° | 119.6° |
| H3 | N4 | H4 | 109.5° | 120.0° |
| H6 | C3 | H7 | 109.5° | 109.6° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.6° |
| H14 | C1 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C21 | F2 | F1 | 118.6° | 120.0° |
| F3 | C21 | F2 | C19 | 122.2° | 119.9° |
| F3 | C21 | F1 | C19 | 124.2° | 120.0° |
| F3 | C21 | C19 | C20 | 62.0° | 180.0° |
| F3 | C21 | C19 | O3 | 178.0° | 60.1° |
| F3 | C21 | C19 | C16 | 61.8° | 60.0° |
| F2 | C21 | F1 | C19 | 119.0° | 120.0° |
| F2 | C21 | C19 | C20 | 57.5° | 60.0° |
| F2 | C21 | C19 | O3 | 58.6° | 180.0° |
| F2 | C21 | C19 | C16 | 178.8° | 59.9° |
| F6 | C20 | F5 | C19 | 120.3° | 120.0° |
| F6 | C20 | F5 | F4 | 119.1° | 120.0° |
| F6 | C20 | C19 | C21 | 57.0° | 65.6° |
| F6 | C20 | C19 | F4 | 119.8° | 120.0° |
| F6 | C20 | C19 | O3 | 62.4° | 54.5° |
| F6 | C20 | C19 | C16 | 177.6° | 174.5° |
| F5 | C20 | C19 | C21 | 63.4° | 54.4° |
| F5 | C20 | C19 | F4 | 119.9° | 120.0° |
| F5 | C20 | C19 | O3 | 177.2° | 174.5° |
| F5 | C20 | C19 | C16 | 62.1° | 65.5° |
| F1 | C21 | C19 | C20 | 174.9° | 60.0° |
| F1 | C21 | C19 | O3 | 58.8° | 60.0° |
| F1 | C21 | C19 | C16 | 61.4° | 180.0° |
| C21 | C19 | C20 | O3 | 119.4° | 120.0° |
| C21 | C19 | C20 | C16 | 125.5° | 120.0° |
| C21 | C19 | C20 | F4 | 176.8° | 174.5° |
| C21 | C19 | O3 | C16 | 123.1° | 120.1° |
| C21 | C19 | C16 | C17 | 74.0° | 63.5° |
| C21 | C19 | C16 | C15 | 106.5° | 117.4° |
| C21 | C19 | O3 | H20 | 180.0° | 180.0° |
| C20 | C19 | O3 | C16 | 116.5° | 120.0° |
| C20 | C19 | C16 | C17 | 51.0° | 56.5° |
| C20 | C19 | C16 | C15 | 128.5° | 122.7° |
| C20 | C19 | O3 | H20 | 59.6° | 60.0° |
| F4 | C20 | C19 | O3 | 57.4° | 65.5° |
| F4 | C20 | C19 | C16 | 57.8° | 54.5° |
| O3 | C19 | C16 | C17 | 164.3° | 176.4° |
| O3 | C19 | C16 | C15 | 15.2° | 2.7° |
| C19 | C16 | C17 | C15 | 179.5° | 179.2° |
| C19 | C16 | C17 | C18 | 177.2° | 180.0° |
| C19 | C16 | C15 | C14 | 178.7° | 179.7° |
| C19 | C16 | C15 | H17 | 1.3° | 0.3° |
| C19 | C16 | C17 | H19 | 2.8° | 0.8° |
| C16 | C19 | O3 | H20 | 56.9° | 60.0° |
| C16 | C17 | C18 | H19 | 180.0° | 179.2° |
| C16 | C17 | C18 | C5 | 3.4° | 0.5° |
| C17 | C16 | C15 | C14 | 0.9° | 0.6° |
| C17 | C16 | C15 | H17 | 179.2° | 179.4° |
| C16 | C17 | C18 | H18 | 176.6° | 179.5° |
| C18 | C17 | C16 | C15 | 2.3° | 0.8° |
| C17 | C18 | C5 | H18 | 180.0° | 180.0° |
| C17 | C18 | C5 | C14 | 2.8° | 0.0° |
| C17 | C18 | C5 | N1 | 179.0° | 179.7° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | C5 | 0.3° | 0.0° |
| C16 | C15 | C14 | H16 | 179.7° | 179.9° |
| C15 | C16 | C17 | H19 | 177.7° | 179.9° |
| C18 | C5 | C14 | C15 | 1.2° | 0.3° |
| C18 | C5 | C14 | N1 | 178.3° | 179.7° |
| C18 | C5 | N1 | C1 | 21.4° | 123.7° |
| C18 | C5 | N1 | C2 | 176.8° | 1.2° |
| C18 | C5 | C14 | H16 | 178.8° | 179.8° |
| C5 | C18 | C17 | H19 | 176.6° | 179.8° |
| C15 | C14 | C5 | H16 | 180.0° | 179.9° |
| C15 | C14 | C5 | N1 | 179.5° | 180.0° |
| C14 | C5 | N1 | C1 | 156.8° | 56.0° |
| C14 | C5 | N1 | C2 | 5.0° | 179.1° |
| C5 | C14 | C15 | H17 | 179.7° | 180.0° |
| C14 | C5 | C18 | H18 | 177.2° | 180.0° |
| C5 | N1 | C1 | C2 | 162.2° | 124.7° |
| C5 | N1 | C1 | C4 | 165.6° | 172.7° |
| C5 | N1 | C2 | C3 | 165.0° | 172.7° |
| C5 | N1 | C2 | C6 | 80.7° | 67.4° |
| C5 | N1 | C2 | H8 | 40.2° | 52.8° |
| C5 | N1 | C1 | H14 | 73.4° | 52.1° |
| C5 | N1 | C1 | H15 | 44.7° | 67.8° |
| N1 | C5 | C14 | H16 | 0.5° | 0.1° |
| N1 | C5 | C18 | H18 | 1.1° | 0.3° |
| N1 | C1 | C4 | H14 | 121.0° | 120.3° |
| N1 | C1 | C4 | H15 | 121.0° | 119.7° |
| N1 | C1 | C4 | N2 | 43.9° | 53.4° |
| C1 | N1 | C2 | C3 | 34.0° | 62.7° |
| C1 | N1 | C2 | C6 | 80.3° | 57.2° |
| C1 | N1 | C2 | H8 | 158.8° | 177.4° |
| N1 | C1 | C4 | H12 | 164.0° | 66.4° |
| N1 | C1 | C4 | H13 | 76.3° | 173.2° |
| N1 | C1 | H14 | H15 | 117.1° | 120.0° |
| C4 | C1 | N1 | C2 | 32.2° | 62.5° |
| C1 | C4 | N2 | H12 | 120.1° | 119.7° |
| C1 | C4 | N2 | H13 | 120.1° | 119.9° |
| C1 | C4 | N2 | C3 | 61.0° | 51.2° |
| C1 | C4 | N2 | S1 | 178.5° | 129.1° |
| C1 | C4 | H12 | H13 | 119.5° | 120.5° |
| C4 | C1 | H14 | H15 | 117.1° | 119.6° |
| N1 | C2 | C3 | C6 | 109.8° | 119.9° |
| N1 | C2 | C3 | H8 | 125.5° | 120.0° |
| N1 | C2 | C6 | H8 | 120.7° | 120.1° |
| N1 | C2 | C3 | N2 | 49.9° | 53.8° |
| N1 | C2 | C6 | C7 | 28.1° | 112.0° |
| N1 | C2 | C3 | H6 | 70.3° | 173.5° |
| N1 | C2 | C3 | H7 | 170.2° | 66.0° |
| C2 | N1 | C1 | H14 | 88.8° | 176.9° |
| C2 | N1 | C1 | H15 | 153.1° | 56.9° |
| C4 | N2 | C3 | C2 | 65.9° | 51.5° |
| C4 | N2 | C3 | S1 | 119.4° | 179.7° |
| C4 | N2 | S1 | O1 | 45.8° | 156.1° |
| C4 | N2 | S1 | C9 | 75.1° | 90.3° |
| C4 | N2 | S1 | O2 | 168.4° | 23.3° |
| C4 | N2 | C3 | H6 | 54.4° | 171.2° |
| C4 | N2 | C3 | H7 | 173.8° | 68.4° |
| N2 | C4 | H12 | H13 | 119.6° | 120.4° |
| N2 | C4 | C1 | H14 | 77.1° | 173.8° |
| N2 | C4 | C1 | H15 | 164.8° | 66.3° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C12 | C13 | C9 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | N4 | 179.7° | 180.0° |
| C13 | C12 | C11 | N3 | 0.3° | 0.1° |
| C12 | C13 | C9 | S1 | 177.3° | 179.7° |
| C12 | C13 | C9 | C10 | 0.0° | 0.0° |
| C11 | C12 | C13 | C9 | 0.1° | 0.1° |
| C12 | C11 | N4 | N3 | 179.5° | 180.0° |
| C12 | C11 | N3 | C10 | 0.2° | 0.0° |
| C11 | C12 | C13 | H1 | 179.9° | 179.7° |
| C12 | C11 | N4 | H3 | 179.5° | 0.0° |
| C12 | C11 | N4 | H4 | 59.5° | 180.0° |
| C13 | C9 | S1 | N2 | 93.6° | 89.9° |
| C13 | C9 | S1 | O1 | 27.2° | 156.5° |
| C13 | C9 | S1 | C10 | 177.3° | 179.7° |
| C13 | C9 | S1 | O2 | 151.6° | 23.6° |
| C13 | C9 | C10 | N3 | 0.1° | 0.0° |
| C9 | C13 | C12 | H2 | 179.8° | 180.0° |
| C13 | C9 | C10 | H5 | 179.9° | 180.0° |
| C3 | C2 | C6 | H8 | 123.9° | 120.0° |
| C2 | C3 | N2 | H6 | 120.3° | 119.7° |
| C2 | C3 | N2 | H7 | 120.3° | 119.9° |
| C2 | C3 | N2 | S1 | 174.6° | 128.8° |
| C3 | C2 | C6 | C7 | 87.3° | 128.2° |
| C2 | C3 | H6 | H7 | 119.2° | 120.6° |
| C6 | C2 | C3 | N2 | 59.9° | 66.1° |
| C2 | C6 | C7 | C8 | 1.8° | 16.9° |
| C6 | C2 | C3 | H6 | 179.9° | 53.6° |
| C6 | C2 | C3 | H7 | 60.4° | 174.1° |
| N4 | C11 | N3 | C10 | 179.6° | 180.0° |
| N4 | C11 | C12 | H2 | 0.3° | 0.0° |
| C11 | N4 | H3 | H4 | 120.0° | 179.9° |
| C3 | N2 | S1 | O1 | 166.0° | 23.5° |
| C3 | N2 | S1 | C9 | 45.1° | 90.0° |
| C3 | N2 | S1 | O2 | 71.4° | 156.4° |
| N2 | C3 | H6 | H7 | 119.1° | 120.4° |
| N2 | C3 | C2 | H8 | 175.4° | 173.8° |
| C3 | N2 | C4 | H12 | 178.9° | 68.5° |
| C3 | N2 | C4 | H13 | 59.1° | 171.1° |
| N2 | S1 | O1 | C9 | 120.1° | 114.1° |
| N2 | S1 | O1 | O2 | 118.2° | 122.9° |
| N2 | S1 | C9 | O2 | 114.7° | 113.5° |
| N2 | S1 | C9 | C10 | 83.7° | 90.3° |
| S1 | N2 | C3 | H6 | 65.1° | 9.1° |
| S1 | N2 | C3 | H7 | 54.4° | 111.3° |
| S1 | N2 | C4 | H12 | 58.4° | 111.2° |
| S1 | N2 | C4 | H13 | 61.4° | 9.2° |
| C11 | N3 | C10 | C9 | 0.0° | 0.0° |
| N3 | C11 | C12 | H2 | 179.7° | 180.0° |
| N3 | C11 | N4 | H3 | 0.0° | 180.0° |
| N3 | C11 | N4 | H4 | 120.0° | 0.0° |
| C11 | N3 | C10 | H5 | 180.0° | 180.0° |
| C7 | C6 | C2 | H8 | 148.8° | 8.1° |
| C6 | C7 | C8 | H9 | 180.0° | 35.0° |
| C6 | C7 | C8 | H10 | 60.0° | 155.0° |
| C6 | C7 | C8 | H11 | 60.0° | 85.0° |
| O1 | S1 | C9 | O2 | 124.4° | 132.9° |
| O1 | S1 | C9 | C10 | 155.4° | 23.2° |
| S1 | C9 | C10 | N3 | 177.3° | 179.7° |
| S1 | C9 | C13 | H1 | 2.7° | 0.0° |
| S1 | C9 | C10 | H5 | 2.7° | 0.3° |
| C10 | C9 | S1 | O2 | 31.0° | 156.2° |
| C9 | C10 | N3 | H5 | 180.0° | 180.0° |
| C10 | C9 | C13 | H1 | 179.9° | 179.7° |
| C7 | C8 | H9 | H10 | 120.0° | 119.9° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| H1 | C13 | C12 | H2 | 0.1° | 0.3° |
| H6 | C3 | C2 | H8 | 55.2° | 66.5° |
| H7 | C3 | C2 | H8 | 64.3° | 54.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H12 | C4 | C1 | H14 | 43.1° | 54.0° |
| H12 | C4 | C1 | H15 | 75.0° | 173.9° |
| H13 | C4 | C1 | H14 | 162.8° | 66.4° |
| H13 | C4 | C1 | H15 | 44.7° | 53.5° |
| H16 | C14 | C15 | H17 | 0.3° | 0.1° |
| H18 | C18 | C17 | H19 | 3.4° | 0.2° |
