MG2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C5 | sing | 1.40Å | 1.32Å | |
| C5 | F20 | sing | 1.40Å | 1.31Å | |
| C5 | F21 | sing | 1.40Å | 1.32Å | |
| C5 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.67Å | |
| S1 | O14 | doub | 1.42Å | 1.43Å | |
| S1 | O15 | doub | 1.42Å | 1.43Å | |
| S1 | C2 | sing | 1.81Å | 1.71Å | |
| C2 | C16 | sing | 1.54Å | 1.54Å | |
| C2 | C8 | sing | 1.54Å | 1.53Å | |
| C16 | N9 | sing | 1.49Å | 1.46Å | |
| N9 | C10 | sing | 1.49Å | 1.46Å | |
| C10 | C8 | sing | 1.54Å | 1.52Å | |
| C10 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O19 | doub | 1.21Å | 1.22Å | |
| C7 | N11 | sing | 1.35Å | 1.32Å | |
| N11 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C18 | sing | 1.53Å | 1.52Å | |
| C6 | C17 | sing | 1.53Å | 1.55Å | |
| C6 | C12 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C12 | N13 | doub | 1.28Å | 1.27Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | HA | sing | 1.08Å | 1.08Å | |
| C25 | HB | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C5 | F20 | 107.0° | 109.5° |
| F22 | C5 | F21 | 108.7° | 109.5° |
| F22 | C5 | C3 | 110.5° | 109.5° |
| F20 | C5 | F21 | 106.8° | 109.5° |
| F20 | C5 | C3 | 110.1° | 109.4° |
| F21 | C5 | C3 | 113.5° | 109.5° |
| C5 | C3 | C23 | 120.2° | 120.0° |
| C5 | C3 | C4 | 121.4° | 120.0° |
| C23 | C3 | C4 | 118.4° | 120.0° |
| C3 | C23 | C25 | 121.4° | 120.0° |
| C3 | C23 | HA | 119.3° | 120.0° |
| C3 | C4 | C24 | 116.3° | 120.0° |
| C3 | C4 | S1 | 127.6° | 120.0° |
| C23 | C25 | C26 | 121.8° | 120.0° |
| C25 | C23 | HA | 119.3° | 120.0° |
| C23 | C25 | HB | 119.1° | 120.0° |
| C25 | C26 | C24 | 118.2° | 120.1° |
| C25 | C26 | H23 | 120.9° | 120.0° |
| C26 | C25 | HB | 119.1° | 120.1° |
| C26 | C24 | C4 | 123.9° | 120.0° |
| C24 | C26 | H23 | 120.9° | 120.0° |
| C26 | C24 | H24 | 118.1° | 120.0° |
| C24 | C4 | S1 | 116.1° | 120.0° |
| C4 | C24 | H24 | 118.0° | 120.0° |
| C4 | S1 | O14 | 110.5° | 104.3° |
| C4 | S1 | O15 | 105.5° | 104.3° |
| C4 | S1 | C2 | 106.9° | 104.4° |
| O14 | S1 | O15 | 115.9° | 121.0° |
| O14 | S1 | C2 | 110.8° | 110.5° |
| O15 | S1 | C2 | 106.8° | 110.5° |
| S1 | C2 | C16 | 116.6° | 110.3° |
| S1 | C2 | C8 | 109.0° | 110.3° |
| S1 | C2 | H25 | 107.6° | 110.3° |
| C16 | C2 | C8 | 104.1° | 105.1° |
| C2 | C16 | N9 | 106.3° | 104.6° |
| C16 | C2 | H25 | 109.7° | 110.3° |
| C2 | C16 | H26 | 110.3° | 110.4° |
| C2 | C16 | H16 | 110.3° | 110.5° |
| C2 | C8 | C10 | 105.2° | 105.1° |
| C8 | C2 | H25 | 109.8° | 110.4° |
| C2 | C8 | H81C | 110.6° | 110.4° |
| C2 | C8 | H82C | 110.5° | 110.3° |
| C16 | N9 | C10 | 109.2° | 104.2° |
| N9 | C16 | H26 | 110.2° | 110.4° |
| N9 | C16 | H16 | 110.2° | 110.4° |
| C16 | N9 | H9 | 109.5° | 111.0° |
| N9 | C10 | C8 | 102.7° | 104.6° |
| N9 | C10 | C7 | 116.7° | 110.4° |
| C10 | N9 | H9 | 109.6° | 111.0° |
| N9 | C10 | H10 | 107.9° | 110.4° |
| C8 | C10 | C7 | 114.3° | 110.4° |
| C10 | C8 | H81C | 110.6° | 110.3° |
| C10 | C8 | H82C | 110.6° | 110.3° |
| C8 | C10 | H10 | 107.2° | 110.4° |
| C10 | C7 | O19 | 121.0° | 120.0° |
| C10 | C7 | N11 | 113.7° | 120.0° |
| C7 | C10 | H10 | 107.5° | 110.5° |
| O19 | C7 | N11 | 125.3° | 120.0° |
| C7 | N11 | C6 | 123.3° | 120.0° |
| C7 | N11 | H11 | 118.3° | 119.9° |
| N11 | C6 | C18 | 115.9° | 117.5° |
| N11 | C6 | C17 | 116.5° | 117.5° |
| N11 | C6 | C12 | 116.8° | 115.5° |
| C6 | N11 | H11 | 118.4° | 120.0° |
| C18 | C6 | C17 | 59.8° | 60.0° |
| C18 | C6 | C12 | 119.2° | 117.5° |
| C6 | C18 | C17 | 61.1° | 60.0° |
| C6 | C18 | H181 | 119.8° | 117.5° |
| C6 | C18 | H182 | 119.8° | 117.5° |
| C17 | C6 | C12 | 116.5° | 117.5° |
| C6 | C17 | C18 | 59.1° | 60.0° |
| C6 | C17 | H171 | 120.1° | 117.5° |
| C6 | C17 | H172 | 120.1° | 117.5° |
| C6 | C12 | N13 | 121.8° | 120.0° |
| C6 | C12 | H12 | 119.1° | 120.0° |
| C17 | C18 | H181 | 119.8° | 117.5° |
| C17 | C18 | H182 | 119.8° | 117.5° |
| C18 | C17 | H171 | 120.2° | 117.5° |
| C18 | C17 | H172 | 120.1° | 117.5° |
| N13 | C12 | H12 | 119.1° | 120.0° |
| C12 | N13 | H13 | 112.0° | 119.9° |
| H26 | C16 | H16 | 109.4° | 110.5° |
| H81C | C8 | H82C | 109.4° | 110.4° |
| H181 | C18 | H182 | 109.5° | 115.6° |
| H171 | C17 | H172 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C5 | F20 | F21 | 116.2° | 120.0° |
| F22 | C5 | F20 | C3 | 120.1° | 120.0° |
| F22 | C5 | F21 | C3 | 123.3° | 120.0° |
| F22 | C5 | C3 | C23 | 104.7° | 6.1° |
| F22 | C5 | C3 | C4 | 75.5° | 174.1° |
| F20 | C5 | F21 | C3 | 121.6° | 120.0° |
| F20 | C5 | C3 | C23 | 13.3° | 113.9° |
| F20 | C5 | C3 | C4 | 166.5° | 65.9° |
| F21 | C5 | C3 | C23 | 133.0° | 126.1° |
| F21 | C5 | C3 | C4 | 46.8° | 54.1° |
| C5 | C3 | C23 | C4 | 179.8° | 179.8° |
| C5 | C3 | C23 | C25 | 178.3° | 180.0° |
| C5 | C3 | C4 | C24 | 179.5° | 179.8° |
| C5 | C3 | C4 | S1 | 1.9° | 0.0° |
| C5 | C3 | C23 | HA | 1.7° | 0.1° |
| C3 | C23 | C25 | HA | 180.0° | 180.0° |
| C3 | C23 | C25 | C26 | 2.8° | 0.0° |
| C23 | C3 | C4 | C24 | 0.7° | 0.4° |
| C23 | C3 | C4 | S1 | 178.3° | 179.8° |
| C3 | C23 | C25 | HB | 177.2° | 180.0° |
| C4 | C3 | C23 | C25 | 1.9° | 0.2° |
| C3 | C4 | C24 | C26 | 0.4° | 0.5° |
| C3 | C4 | C24 | S1 | 177.9° | 179.8° |
| C3 | C4 | S1 | O14 | 38.6° | 139.9° |
| C3 | C4 | S1 | O15 | 164.6° | 12.1° |
| C3 | C4 | S1 | C2 | 81.9° | 104.0° |
| C3 | C4 | C24 | H24 | 179.6° | 179.8° |
| C4 | C3 | C23 | HA | 178.1° | 179.7° |
| C23 | C25 | C26 | HB | 180.0° | 180.0° |
| C23 | C25 | C26 | C24 | 2.4° | 0.0° |
| C23 | C25 | C26 | H23 | 177.7° | 180.0° |
| C25 | C26 | C24 | H23 | 180.0° | 179.9° |
| C25 | C26 | C24 | C4 | 1.2° | 0.2° |
| C25 | C26 | C24 | H24 | 178.8° | 180.0° |
| C26 | C25 | C23 | HA | 177.2° | 179.9° |
| C26 | C24 | C4 | H24 | 180.0° | 179.8° |
| C26 | C24 | C4 | S1 | 178.2° | 179.8° |
| C24 | C26 | C25 | HB | 177.6° | 180.0° |
| C24 | C4 | S1 | O14 | 139.0° | 40.3° |
| C24 | C4 | S1 | O15 | 13.0° | 168.1° |
| C24 | C4 | S1 | C2 | 100.5° | 75.8° |
| C4 | C24 | C26 | H23 | 178.9° | 179.8° |
| C4 | S1 | O14 | O15 | 119.9° | 116.8° |
| C4 | S1 | O14 | C2 | 118.2° | 111.7° |
| C4 | S1 | O15 | C2 | 113.5° | 111.7° |
| C4 | S1 | C2 | C16 | 57.2° | 62.4° |
| C4 | S1 | C2 | C8 | 174.6° | 178.1° |
| S1 | C4 | C24 | H24 | 1.8° | 0.0° |
| C4 | S1 | C2 | H25 | 66.4° | 59.7° |
| O14 | S1 | O15 | C2 | 124.0° | 131.5° |
| O14 | S1 | C2 | C16 | 177.6° | 49.2° |
| O14 | S1 | C2 | C8 | 65.1° | 66.4° |
| O14 | S1 | C2 | H25 | 53.9° | 171.3° |
| O15 | S1 | C2 | C16 | 55.3° | 174.1° |
| O15 | S1 | C2 | C8 | 62.0° | 70.3° |
| O15 | S1 | C2 | H25 | 179.0° | 51.9° |
| S1 | C2 | C16 | C8 | 120.0° | 118.9° |
| S1 | C2 | C16 | H25 | 122.6° | 122.1° |
| S1 | C2 | C8 | H25 | 117.7° | 122.2° |
| S1 | C2 | C16 | N9 | 117.0° | 142.7° |
| S1 | C2 | C8 | C10 | 101.9° | 118.9° |
| S1 | C2 | C16 | H26 | 123.5° | 98.5° |
| S1 | C2 | C16 | H16 | 2.5° | 24.0° |
| S1 | C2 | C8 | H81C | 17.5° | 0.0° |
| S1 | C2 | C8 | H82C | 138.8° | 122.3° |
| C16 | C2 | C8 | H25 | 117.3° | 118.9° |
| C2 | C16 | N9 | H26 | 119.5° | 118.8° |
| C2 | C16 | N9 | H16 | 119.5° | 118.8° |
| C2 | C16 | N9 | C10 | 19.5° | 39.5° |
| C16 | C2 | C8 | C10 | 23.2° | 0.0° |
| C2 | C16 | H26 | H16 | 121.5° | 122.5° |
| C16 | C2 | C8 | H81C | 142.5° | 118.9° |
| C16 | C2 | C8 | H82C | 96.2° | 118.9° |
| C2 | C16 | N9 | H9 | 100.5° | 80.0° |
| C8 | C2 | C16 | N9 | 3.0° | 23.9° |
| C2 | C8 | C10 | N9 | 34.6° | 23.8° |
| C2 | C8 | C10 | H81C | 119.3° | 119.0° |
| C2 | C8 | C10 | H82C | 119.3° | 118.9° |
| C2 | C8 | C10 | C7 | 162.0° | 142.6° |
| C8 | C2 | C16 | H26 | 116.5° | 142.6° |
| C8 | C2 | C16 | H16 | 122.5° | 94.9° |
| C2 | C8 | H81C | H82C | 122.0° | 122.2° |
| C2 | C8 | C10 | H10 | 79.0° | 95.0° |
| C16 | N9 | C10 | H9 | 120.0° | 119.5° |
| C16 | N9 | C10 | C8 | 33.9° | 39.4° |
| C16 | N9 | C10 | C7 | 159.7° | 158.3° |
| N9 | C16 | C2 | H25 | 120.3° | 95.1° |
| N9 | C16 | H26 | H16 | 121.4° | 122.3° |
| C16 | N9 | C10 | H10 | 79.2° | 79.3° |
| N9 | C10 | C8 | C7 | 127.4° | 118.8° |
| N9 | C10 | C8 | H10 | 113.6° | 118.8° |
| N9 | C10 | C7 | H10 | 121.3° | 122.4° |
| N9 | C10 | C7 | O19 | 41.4° | 18.6° |
| N9 | C10 | C7 | N11 | 137.2° | 161.4° |
| C10 | N9 | C16 | H26 | 139.0° | 158.3° |
| C10 | N9 | C16 | H16 | 100.1° | 79.3° |
| N9 | C10 | C8 | H81C | 154.0° | 142.8° |
| N9 | C10 | C8 | H82C | 84.7° | 95.1° |
| C8 | C10 | C7 | H10 | 118.9° | 122.3° |
| C8 | C10 | C7 | O19 | 78.4° | 96.7° |
| C8 | C10 | C7 | N11 | 103.0° | 83.4° |
| C10 | C8 | C2 | H25 | 140.5° | 118.9° |
| C10 | C8 | H81C | H82C | 122.0° | 122.1° |
| C8 | C10 | N9 | H9 | 86.1° | 80.0° |
| C10 | C7 | O19 | N11 | 178.5° | 180.0° |
| C10 | C7 | N11 | C6 | 178.0° | 180.0° |
| C7 | C10 | C8 | H81C | 78.6° | 98.4° |
| C7 | C10 | C8 | H82C | 42.7° | 23.8° |
| C7 | C10 | N9 | H9 | 39.8° | 38.8° |
| C10 | C7 | N11 | H11 | 2.0° | 0.0° |
| O19 | C7 | N11 | C6 | 0.6° | 0.0° |
| O19 | C7 | C10 | H10 | 162.7° | 141.0° |
| O19 | C7 | N11 | H11 | 179.4° | 180.0° |
| C7 | N11 | C6 | H11 | 180.0° | 180.0° |
| C7 | N11 | C6 | C18 | 129.6° | 180.0° |
| C7 | N11 | C6 | C17 | 62.1° | 111.4° |
| C7 | N11 | C6 | C12 | 82.1° | 34.3° |
| N11 | C7 | C10 | H10 | 15.9° | 39.0° |
| N11 | C6 | C18 | C17 | 106.9° | 107.5° |
| N11 | C6 | C18 | C12 | 147.6° | 145.0° |
| N11 | C6 | C17 | C12 | 144.3° | 145.0° |
| N11 | C6 | C12 | N13 | 178.1° | 25.6° |
| N11 | C6 | C12 | H12 | 2.0° | 154.4° |
| N11 | C6 | C18 | H181 | 2.8° | 0.0° |
| N11 | C6 | C18 | H182 | 143.3° | 145.0° |
| N11 | C6 | C17 | H171 | 144.9° | 145.0° |
| N11 | C6 | C17 | H172 | 3.3° | 0.0° |
| C18 | C6 | C17 | C12 | 109.8° | 107.5° |
| C6 | C18 | C17 | H181 | 109.8° | 107.5° |
| C6 | C18 | C17 | H182 | 109.8° | 107.5° |
| C18 | C6 | C12 | N13 | 30.8° | 120.1° |
| C18 | C6 | C12 | H12 | 149.2° | 59.9° |
| C18 | C6 | N11 | H11 | 50.4° | 0.0° |
| C6 | C18 | H181 | H182 | 144.2° | 145.7° |
| C18 | C6 | C17 | H171 | 109.2° | 107.5° |
| C18 | C6 | C17 | H172 | 109.2° | 107.5° |
| C17 | C6 | C12 | N13 | 37.8° | 171.3° |
| C17 | C6 | C12 | H12 | 142.2° | 8.7° |
| C17 | C6 | N11 | H11 | 117.9° | 68.7° |
| C6 | C17 | H171 | H172 | 145.2° | 145.7° |
| C6 | C12 | N13 | H12 | 180.0° | 180.0° |
| C12 | C6 | N11 | H11 | 97.9° | 145.6° |
| C12 | C6 | C18 | H181 | 144.7° | 145.0° |
| C12 | C6 | C18 | H182 | 4.2° | 0.1° |
| C12 | C6 | C17 | H171 | 0.6° | 0.0° |
| C12 | C6 | C17 | H172 | 140.9° | 145.1° |
| C6 | C12 | N13 | H13 | 180.0° | 180.0° |
| C17 | C18 | H181 | H182 | 144.1° | 145.6° |
| C18 | C17 | H171 | H172 | 145.2° | 145.7° |
| H12 | C12 | N13 | H13 | 0.0° | 0.0° |
| H23 | C26 | C24 | H24 | 1.1° | 0.0° |
| H23 | C26 | C25 | HB | 2.3° | 0.1° |
| H25 | C2 | C16 | H26 | 0.8° | 23.6° |
| H25 | C2 | C16 | H16 | 120.2° | 146.1° |
| H25 | C2 | C8 | H81C | 100.2° | 122.2° |
| H25 | C2 | C8 | H82C | 21.1° | 0.1° |
| H26 | C16 | N9 | H9 | 19.0° | 38.7° |
| HA | C23 | C25 | HB | 2.8° | 0.0° |
| H16 | C16 | N9 | H9 | 140.0° | 161.1° |
| H81C | C8 | C10 | H10 | 40.4° | 24.0° |
| H82C | C8 | C10 | H10 | 161.7° | 146.2° |
| H9 | N9 | C10 | H10 | 160.8° | 161.2° |
| H181 | C18 | C17 | H171 | 141.0° | 145.0° |
| H181 | C18 | C17 | H172 | 0.5° | 0.1° |
| H182 | C18 | C17 | H171 | 0.6° | 0.0° |
| H182 | C18 | C17 | H172 | 141.0° | 145.1° |
