MG0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C9 | sing | 1.40Å | 1.36Å | |
| F2 | C9 | sing | 1.40Å | 1.33Å | |
| F5 | C8 | sing | 1.40Å | 1.32Å | |
| F6 | C8 | sing | 1.40Å | 1.36Å | |
| C9 | F3 | sing | 1.40Å | 1.33Å | |
| C9 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | F4 | sing | 1.40Å | 1.33Å | |
| C7 | O1 | sing | 1.43Å | 1.39Å | |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.39Å | |
| C10 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | C13 | sing | 1.46Å | 1.46Å | |
| C11 | N2 | sing | 1.47Å | 1.43Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C18 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| N4 | C16 | sing | 1.39Å | 1.32Å | |
| C16 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.50Å | |
| C14 | S1 | sing | 1.76Å | 1.74Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.46Å | |
| N3 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C9 | F2 | 110.4° | 109.5° |
| F1 | C9 | F3 | 114.9° | 109.5° |
| F1 | C9 | C7 | 108.2° | 109.5° |
| F2 | C9 | F3 | 106.2° | 109.5° |
| F2 | C9 | C7 | 109.6° | 109.5° |
| F5 | C8 | F6 | 109.5° | 109.4° |
| F5 | C8 | C7 | 109.6° | 109.5° |
| F5 | C8 | F4 | 108.8° | 109.5° |
| F6 | C8 | C7 | 109.2° | 109.5° |
| F6 | C8 | F4 | 112.6° | 109.5° |
| F3 | C9 | C7 | 107.4° | 109.5° |
| C9 | C7 | C8 | 111.1° | 109.5° |
| C9 | C7 | O1 | 110.7° | 109.5° |
| C9 | C7 | C2 | 111.5° | 109.5° |
| C7 | C8 | F4 | 107.1° | 109.5° |
| C8 | C7 | O1 | 103.2° | 109.5° |
| C8 | C7 | C2 | 112.0° | 109.5° |
| O1 | C7 | C2 | 108.0° | 109.5° |
| C7 | O1 | H18 | 109.5° | 114.0° |
| C7 | C2 | C3 | 122.6° | 119.9° |
| C7 | C2 | C1 | 119.6° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C3 | C2 | C1 | 117.8° | 120.2° |
| C2 | C3 | H15 | 120.3° | 120.0° |
| C3 | C4 | C5 | 123.0° | 119.9° |
| C3 | C4 | H14 | 118.5° | 120.1° |
| C4 | C3 | H15 | 120.3° | 119.9° |
| C2 | C1 | C6 | 121.5° | 120.1° |
| C2 | C1 | H17 | 119.2° | 120.0° |
| C4 | C5 | C6 | 116.8° | 119.9° |
| C4 | C5 | N1 | 121.4° | 120.1° |
| C5 | C4 | H14 | 118.5° | 120.0° |
| C1 | C6 | C5 | 121.5° | 119.9° |
| C1 | C6 | H16 | 119.3° | 120.0° |
| C6 | C1 | H17 | 119.3° | 119.9° |
| C6 | C5 | N1 | 121.8° | 120.0° |
| C5 | C6 | H16 | 119.3° | 120.1° |
| C5 | N1 | C10 | 117.6° | 111.0° |
| C5 | N1 | C13 | 121.1° | 111.1° |
| N1 | C10 | C11 | 114.6° | 109.3° |
| C10 | N1 | C13 | 120.0° | 111.4° |
| N1 | C10 | H8 | 108.2° | 109.5° |
| N1 | C10 | H9 | 108.2° | 109.5° |
| C10 | C11 | N2 | 108.1° | 108.5° |
| C10 | C11 | H6 | 109.8° | 109.6° |
| C10 | C11 | H7 | 109.8° | 109.8° |
| C11 | C10 | H8 | 108.2° | 109.5° |
| C11 | C10 | H9 | 108.2° | 109.5° |
| N1 | C13 | C12 | 113.6° | 109.7° |
| N1 | C13 | H12 | 108.4° | 109.1° |
| N1 | C13 | H13 | 108.4° | 109.6° |
| C11 | N2 | C12 | 108.3° | 118.2° |
| C11 | N2 | S1 | 111.2° | 120.9° |
| N2 | C11 | H6 | 109.8° | 109.6° |
| N2 | C11 | H7 | 109.8° | 109.6° |
| C18 | C17 | C16 | 118.6° | 119.1° |
| C17 | C18 | C14 | 120.0° | 118.5° |
| C17 | C18 | H1 | 120.0° | 120.7° |
| C18 | C17 | H2 | 120.7° | 120.5° |
| C17 | C16 | N4 | 119.1° | 119.7° |
| C17 | C16 | N3 | 121.1° | 120.6° |
| C16 | C17 | H2 | 120.7° | 120.4° |
| C13 | C12 | N2 | 112.9° | 108.5° |
| C13 | C12 | H10 | 108.6° | 109.7° |
| C13 | C12 | H11 | 108.6° | 109.8° |
| C12 | C13 | H12 | 108.4° | 109.4° |
| C12 | C13 | H13 | 108.5° | 109.5° |
| C18 | C14 | S1 | 119.6° | 120.3° |
| C18 | C14 | C15 | 119.3° | 119.3° |
| C14 | C18 | H1 | 120.0° | 120.8° |
| C12 | N2 | S1 | 106.9° | 120.9° |
| N2 | C12 | H10 | 108.6° | 109.6° |
| N2 | C12 | H11 | 108.6° | 109.6° |
| N2 | S1 | O2 | 109.2° | 106.4° |
| N2 | S1 | C14 | 109.1° | 107.2° |
| N2 | S1 | O3 | 104.7° | 106.4° |
| N4 | C16 | N3 | 119.9° | 119.6° |
| C16 | N4 | H3 | 109.5° | 120.0° |
| C16 | N4 | H4 | 109.5° | 120.0° |
| C16 | N3 | C15 | 121.0° | 121.6° |
| O2 | S1 | C14 | 108.6° | 106.4° |
| O2 | S1 | O3 | 115.1° | 123.1° |
| S1 | C14 | C15 | 120.9° | 120.4° |
| C14 | S1 | O3 | 110.0° | 106.4° |
| C14 | C15 | N3 | 120.0° | 120.9° |
| C14 | C15 | H5 | 120.0° | 119.5° |
| N3 | C15 | H5 | 120.0° | 119.6° |
| H3 | N4 | H4 | 109.4° | 120.0° |
| H6 | C11 | H7 | 109.4° | 109.7° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C9 | F2 | F3 | 125.2° | 120.0° |
| F1 | C9 | F2 | C7 | 119.1° | 120.0° |
| F1 | C9 | F3 | C7 | 120.4° | 120.0° |
| F1 | C9 | C7 | C8 | 60.1° | 60.0° |
| F1 | C9 | C7 | O1 | 174.2° | 180.0° |
| F1 | C9 | C7 | C2 | 65.6° | 60.0° |
| F2 | C9 | F3 | C7 | 117.2° | 120.0° |
| F2 | C9 | C7 | C8 | 60.3° | 180.0° |
| F2 | C9 | C7 | O1 | 53.7° | 60.0° |
| F2 | C9 | C7 | C2 | 173.9° | 60.0° |
| F5 | C8 | F6 | C7 | 120.0° | 120.0° |
| F5 | C8 | F6 | F4 | 121.2° | 120.0° |
| F5 | C8 | C7 | C9 | 58.2° | 54.5° |
| F5 | C8 | C7 | F4 | 117.9° | 120.0° |
| F5 | C8 | C7 | O1 | 176.9° | 174.5° |
| F5 | C8 | C7 | C2 | 67.2° | 65.5° |
| F6 | C8 | C7 | C9 | 61.7° | 65.4° |
| F6 | C8 | C7 | F4 | 122.2° | 120.0° |
| F6 | C8 | C7 | O1 | 57.0° | 54.6° |
| F6 | C8 | C7 | C2 | 172.9° | 174.6° |
| F3 | C9 | C7 | C8 | 175.3° | 60.0° |
| F3 | C9 | C7 | O1 | 61.3° | 60.0° |
| F3 | C9 | C7 | C2 | 58.9° | 180.0° |
| C9 | C7 | C8 | O1 | 118.7° | 120.0° |
| C9 | C7 | C8 | C2 | 125.4° | 120.0° |
| C9 | C7 | C8 | F4 | 176.2° | 174.5° |
| C9 | C7 | O1 | C2 | 122.3° | 120.0° |
| C9 | C7 | C2 | C3 | 76.7° | 61.2° |
| C9 | C7 | C2 | C1 | 105.2° | 119.0° |
| C9 | C7 | O1 | H18 | 180.0° | 60.0° |
| C8 | C7 | O1 | C2 | 118.8° | 120.0° |
| C8 | C7 | C2 | C3 | 48.5° | 58.8° |
| C8 | C7 | C2 | C1 | 129.6° | 121.0° |
| C8 | C7 | O1 | H18 | 61.1° | 180.0° |
| F4 | C8 | C7 | O1 | 65.2° | 65.5° |
| F4 | C8 | C7 | C2 | 50.7° | 54.5° |
| O1 | C7 | C2 | C3 | 161.5° | 178.8° |
| O1 | C7 | C2 | C1 | 16.7° | 1.0° |
| C7 | C2 | C3 | C1 | 178.2° | 179.8° |
| C7 | C2 | C3 | C4 | 176.7° | 180.0° |
| C7 | C2 | C1 | C6 | 178.2° | 179.8° |
| C7 | C2 | C3 | H15 | 3.4° | 0.0° |
| C7 | C2 | C1 | H17 | 1.8° | 0.2° |
| C2 | C7 | O1 | H18 | 57.7° | 60.0° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.5° |
| C2 | C3 | C4 | H14 | 177.4° | 180.0° |
| C3 | C2 | C1 | H17 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.2° |
| C3 | C4 | C5 | H14 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | N1 | 179.0° | 179.7° |
| C2 | C1 | C6 | H17 | 180.0° | 179.5° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C1 | C2 | C3 | H15 | 178.4° | 179.8° |
| C2 | C1 | C6 | H16 | 179.5° | 179.5° |
| C4 | C5 | C6 | C1 | 0.4° | 0.3° |
| C4 | C5 | C6 | N1 | 179.0° | 179.7° |
| C4 | C5 | N1 | C10 | 16.5° | 0.3° |
| C4 | C5 | N1 | C13 | 176.2° | 124.2° |
| C5 | C4 | C3 | H15 | 177.4° | 180.0° |
| C4 | C5 | C6 | H16 | 179.6° | 179.7° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C1 | C6 | C5 | N1 | 179.4° | 180.0° |
| C6 | C5 | N1 | C10 | 162.5° | 180.0° |
| C6 | C5 | N1 | C13 | 4.8° | 55.5° |
| C6 | C5 | C4 | H14 | 178.0° | 180.0° |
| C5 | C6 | C1 | H17 | 179.5° | 180.0° |
| C5 | N1 | C10 | C13 | 167.4° | 124.3° |
| C5 | N1 | C10 | C11 | 163.7° | 172.7° |
| C5 | N1 | C13 | C12 | 173.4° | 172.9° |
| C5 | N1 | C10 | H8 | 75.6° | 52.7° |
| C5 | N1 | C10 | H9 | 42.9° | 67.3° |
| C5 | N1 | C13 | H12 | 52.8° | 67.2° |
| C5 | N1 | C13 | H13 | 66.0° | 52.7° |
| N1 | C5 | C4 | H14 | 1.0° | 0.3° |
| N1 | C5 | C6 | H16 | 0.5° | 0.0° |
| N1 | C10 | C11 | H8 | 120.8° | 120.0° |
| N1 | C10 | C11 | H9 | 120.8° | 119.9° |
| N1 | C10 | C11 | N2 | 53.0° | 53.8° |
| C10 | N1 | C13 | C12 | 19.6° | 62.8° |
| N1 | C10 | C11 | H6 | 172.8° | 65.9° |
| N1 | C10 | C11 | H7 | 66.8° | 173.6° |
| N1 | C10 | H8 | H9 | 117.7° | 120.1° |
| C10 | N1 | C13 | H12 | 140.3° | 57.0° |
| C10 | N1 | C13 | H13 | 101.0° | 177.0° |
| C11 | C10 | N1 | C13 | 28.9° | 62.9° |
| C10 | C11 | N2 | H6 | 119.8° | 119.7° |
| C10 | C11 | N2 | H7 | 119.8° | 119.9° |
| C10 | C11 | N2 | C12 | 69.0° | 51.1° |
| C10 | C11 | N2 | S1 | 173.9° | 128.5° |
| C10 | C11 | H6 | H7 | 120.6° | 120.6° |
| C11 | C10 | H8 | H9 | 117.6° | 120.0° |
| N1 | C13 | C12 | H12 | 120.6° | 119.7° |
| N1 | C13 | C12 | H13 | 120.6° | 120.3° |
| N1 | C13 | C12 | N2 | 35.0° | 53.5° |
| C13 | N1 | C10 | H8 | 91.9° | 177.1° |
| C13 | N1 | C10 | H9 | 149.7° | 57.0° |
| N1 | C13 | C12 | H10 | 85.5° | 173.2° |
| N1 | C13 | C12 | H11 | 155.5° | 66.2° |
| N1 | C13 | H12 | H13 | 118.1° | 120.0° |
| C11 | N2 | C12 | C13 | 61.2° | 50.8° |
| C11 | N2 | C12 | S1 | 119.9° | 179.7° |
| C11 | N2 | S1 | O2 | 51.1° | 156.7° |
| C11 | N2 | S1 | C14 | 67.4° | 89.7° |
| C11 | N2 | S1 | O3 | 174.9° | 23.8° |
| N2 | C11 | H6 | H7 | 120.7° | 120.4° |
| N2 | C11 | C10 | H8 | 67.8° | 173.8° |
| N2 | C11 | C10 | H9 | 173.8° | 66.1° |
| C11 | N2 | C12 | H10 | 59.3° | 170.7° |
| C11 | N2 | C12 | H11 | 178.2° | 69.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C18 | C14 | H1 | 180.0° | 179.7° |
| C18 | C17 | C16 | N4 | 179.8° | 180.0° |
| C18 | C17 | C16 | N3 | 0.2° | 0.0° |
| C17 | C18 | C14 | S1 | 176.4° | 179.7° |
| C17 | C18 | C14 | C15 | 0.9° | 0.0° |
| C16 | C17 | C18 | C14 | 0.2° | 0.0° |
| C17 | C16 | N4 | N3 | 180.0° | 180.0° |
| C17 | C16 | N3 | C15 | 0.9° | 0.0° |
| C16 | C17 | C18 | H1 | 179.8° | 179.7° |
| C17 | C16 | N4 | H3 | 179.9° | 0.1° |
| C17 | C16 | N4 | H4 | 60.0° | 180.0° |
| C13 | C12 | N2 | H10 | 120.5° | 119.8° |
| C13 | C12 | N2 | H11 | 120.5° | 119.9° |
| C13 | C12 | N2 | S1 | 178.9° | 128.8° |
| C13 | C12 | H10 | H11 | 118.4° | 120.6° |
| C12 | C13 | H12 | H13 | 118.1° | 120.0° |
| C18 | C14 | S1 | N2 | 85.6° | 90.0° |
| C18 | C14 | S1 | O2 | 33.3° | 156.4° |
| C18 | C14 | S1 | C15 | 175.4° | 179.7° |
| C18 | C14 | S1 | O3 | 160.1° | 23.5° |
| C18 | C14 | C15 | N3 | 2.0° | 0.0° |
| C14 | C18 | C17 | H2 | 179.9° | 180.0° |
| C18 | C14 | C15 | H5 | 178.0° | 180.0° |
| C12 | N2 | S1 | O2 | 169.2° | 23.6° |
| C12 | N2 | S1 | C14 | 50.6° | 90.0° |
| C12 | N2 | S1 | O3 | 67.1° | 156.5° |
| C12 | N2 | C11 | H6 | 171.2° | 68.6° |
| C12 | N2 | C11 | H7 | 50.8° | 171.0° |
| N2 | C12 | H10 | H11 | 118.4° | 120.3° |
| N2 | C12 | C13 | H12 | 155.6° | 66.2° |
| N2 | C12 | C13 | H13 | 85.6° | 173.8° |
| N2 | S1 | O2 | C14 | 118.9° | 114.1° |
| N2 | S1 | O2 | O3 | 117.3° | 122.9° |
| N2 | S1 | C14 | O3 | 114.3° | 113.5° |
| N2 | S1 | C14 | C15 | 89.7° | 90.3° |
| S1 | N2 | C11 | H6 | 54.1° | 111.8° |
| S1 | N2 | C11 | H7 | 66.3° | 8.6° |
| S1 | N2 | C12 | H10 | 60.6° | 9.0° |
| S1 | N2 | C12 | H11 | 58.4° | 111.3° |
| N4 | C16 | N3 | C15 | 179.1° | 180.0° |
| N4 | C16 | C17 | H2 | 0.2° | 0.0° |
| C16 | N4 | H3 | H4 | 120.0° | 179.9° |
| C16 | N3 | C15 | C14 | 2.0° | 0.0° |
| N3 | C16 | C17 | H2 | 179.8° | 180.0° |
| N3 | C16 | N4 | H3 | 0.0° | 180.0° |
| N3 | C16 | N4 | H4 | 120.0° | 0.1° |
| C16 | N3 | C15 | H5 | 178.0° | 180.0° |
| O2 | S1 | C14 | O3 | 126.8° | 132.9° |
| O2 | S1 | C14 | C15 | 151.3° | 23.3° |
| S1 | C14 | C15 | N3 | 177.4° | 179.7° |
| S1 | C14 | C18 | H1 | 3.6° | 0.0° |
| S1 | C14 | C15 | H5 | 2.6° | 0.2° |
| C15 | C14 | S1 | O3 | 24.5° | 156.2° |
| C14 | C15 | N3 | H5 | 180.0° | 180.0° |
| C15 | C14 | C18 | H1 | 179.0° | 179.7° |
| H1 | C18 | C17 | H2 | 0.1° | 0.3° |
| H6 | C11 | C10 | H8 | 52.0° | 54.1° |
| H6 | C11 | C10 | H9 | 66.4° | 174.2° |
| H7 | C11 | C10 | H8 | 172.4° | 66.4° |
| H7 | C11 | C10 | H9 | 54.0° | 53.7° |
| H10 | C12 | C13 | H12 | 35.1° | 53.6° |
| H10 | C12 | C13 | H13 | 153.9° | 66.4° |
| H11 | C12 | C13 | H12 | 83.9° | 174.1° |
| H11 | C12 | C13 | H13 | 34.9° | 54.1° |
| H14 | C4 | C3 | H15 | 2.6° | 0.0° |
| H16 | C6 | C1 | H17 | 0.5° | 0.0° |
