MB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | S13 | doub | 1.42Å | 1.44Å | |
| O14 | S13 | doub | 1.42Å | 1.43Å | |
| S13 | C16 | sing | 1.76Å | 1.60Å | |
| S13 | N12 | sing | 1.66Å | 1.60Å | |
| C22 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | C10 | sing | 1.35Å | 1.34Å | |
| C21 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.22Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.34Å | |
| N9 | C8 | sing | 1.40Å | 1.36Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| N24 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.61Å | |
| N4 | S1 | sing | 1.66Å | 1.60Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | S13 | O14 | 109.6° | 123.2° |
| O15 | S13 | C16 | 111.7° | 106.4° |
| O15 | S13 | N12 | 110.9° | 106.4° |
| O14 | S13 | C16 | 108.9° | 106.5° |
| O14 | S13 | N12 | 108.3° | 106.3° |
| C16 | S13 | N12 | 107.4° | 107.2° |
| S13 | C16 | C22 | 120.9° | 120.0° |
| S13 | C16 | C17 | 119.1° | 120.0° |
| S13 | N12 | C10 | 124.1° | 120.0° |
| S13 | N12 | H5 | 117.9° | 120.0° |
| C16 | C22 | C21 | 119.8° | 120.0° |
| C22 | C16 | C17 | 120.0° | 120.0° |
| C16 | C22 | H4 | 120.1° | 120.0° |
| C22 | C21 | C19 | 120.0° | 120.0° |
| C22 | C21 | H3 | 120.0° | 120.1° |
| C21 | C22 | H4 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H2 | 120.0° | 120.0° |
| N12 | C10 | O11 | 123.2° | 120.0° |
| N12 | C10 | N9 | 113.7° | 120.0° |
| C10 | N12 | H5 | 117.9° | 120.0° |
| C21 | C19 | C18 | 120.3° | 119.9° |
| C21 | C19 | F20 | 120.0° | 120.0° |
| C19 | C21 | H3 | 120.0° | 120.0° |
| O11 | C10 | N9 | 123.1° | 120.0° |
| C10 | N9 | C8 | 128.7° | 120.0° |
| C10 | N9 | H6 | 115.7° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C17 | C18 | H1 | 120.0° | 120.0° |
| C18 | C17 | H2 | 120.0° | 120.0° |
| C18 | C19 | F20 | 119.7° | 120.1° |
| C19 | C18 | H1 | 120.1° | 120.0° |
| N9 | C8 | C7 | 129.3° | 120.5° |
| N9 | C8 | C23 | 112.4° | 120.4° |
| C8 | N9 | H6 | 115.7° | 120.0° |
| C7 | C8 | C23 | 118.3° | 119.1° |
| C8 | C7 | C6 | 119.0° | 118.3° |
| C8 | C7 | H7 | 120.5° | 120.8° |
| C8 | C23 | N24 | 121.7° | 120.6° |
| C8 | C23 | H9 | 119.2° | 119.7° |
| C7 | C6 | C5 | 119.2° | 119.3° |
| C6 | C7 | H7 | 120.5° | 120.8° |
| C7 | C6 | H8 | 120.4° | 120.4° |
| C23 | N24 | C5 | 122.7° | 121.9° |
| N24 | C23 | H9 | 119.1° | 119.7° |
| C6 | C5 | N24 | 119.2° | 120.9° |
| C6 | C5 | S1 | 125.9° | 119.5° |
| C5 | C6 | H8 | 120.4° | 120.4° |
| N24 | C5 | S1 | 114.9° | 119.6° |
| C5 | S1 | N4 | 107.0° | 107.2° |
| C5 | S1 | O3 | 110.5° | 106.4° |
| C5 | S1 | O2 | 109.7° | 106.4° |
| N4 | S1 | O3 | 111.0° | 106.4° |
| N4 | S1 | O2 | 107.0° | 106.4° |
| S1 | N4 | H10 | 109.5° | 120.0° |
| S1 | N4 | H11 | 109.5° | 120.0° |
| O3 | S1 | O2 | 111.4° | 123.2° |
| H10 | N4 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | S13 | O14 | C16 | 122.4° | 123.0° |
| O15 | S13 | O14 | N12 | 121.1° | 122.9° |
| O15 | S13 | C16 | N12 | 121.8° | 113.5° |
| O15 | S13 | C16 | C22 | 24.0° | 23.5° |
| O15 | S13 | C16 | C17 | 156.3° | 155.7° |
| O15 | S13 | N12 | C10 | 37.1° | 178.5° |
| O15 | S13 | N12 | H5 | 142.9° | 1.4° |
| O14 | S13 | C16 | N12 | 117.1° | 113.5° |
| O14 | S13 | C16 | C22 | 97.1° | 156.5° |
| O14 | S13 | C16 | C17 | 82.6° | 22.7° |
| O14 | S13 | N12 | C10 | 157.3° | 48.6° |
| O14 | S13 | N12 | H5 | 22.7° | 131.5° |
| S13 | C16 | C22 | C17 | 179.8° | 179.2° |
| S13 | C16 | C22 | C21 | 180.0° | 180.0° |
| C16 | S13 | N12 | C10 | 85.2° | 65.0° |
| S13 | C16 | C17 | C18 | 179.9° | 179.7° |
| S13 | C16 | C17 | H2 | 0.1° | 0.2° |
| S13 | C16 | C22 | H4 | 0.0° | 0.7° |
| C16 | S13 | N12 | H5 | 94.8° | 114.9° |
| N12 | S13 | C16 | C22 | 145.7° | 90.0° |
| N12 | S13 | C16 | C17 | 34.5° | 90.8° |
| S13 | N12 | C10 | H5 | 180.0° | 179.9° |
| S13 | N12 | C10 | O11 | 2.2° | 0.0° |
| S13 | N12 | C10 | N9 | 179.0° | 180.0° |
| C16 | C22 | C21 | H4 | 180.0° | 179.3° |
| C16 | C22 | C21 | C19 | 0.2° | 0.6° |
| C22 | C16 | C17 | C18 | 0.1° | 0.5° |
| C22 | C16 | C17 | H2 | 179.9° | 179.4° |
| C16 | C22 | C21 | H3 | 179.8° | 179.5° |
| C21 | C22 | C16 | C17 | 0.2° | 0.8° |
| C22 | C21 | C19 | H3 | 180.0° | 179.9° |
| C22 | C21 | C19 | C18 | 0.1° | 0.1° |
| C22 | C21 | C19 | F20 | 179.9° | 179.7° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H1 | 180.0° | 180.0° |
| C17 | C16 | C22 | H4 | 179.8° | 179.9° |
| N12 | C10 | O11 | N9 | 178.8° | 180.0° |
| N12 | C10 | N9 | C8 | 170.3° | 175.4° |
| N12 | C10 | N9 | H6 | 9.7° | 4.6° |
| C21 | C19 | C18 | C17 | 0.0° | 0.2° |
| C21 | C19 | C18 | F20 | 180.0° | 179.8° |
| C21 | C19 | C18 | H1 | 180.0° | 179.8° |
| C19 | C21 | C22 | H4 | 179.8° | 179.8° |
| O11 | C10 | N9 | C8 | 8.6° | 4.6° |
| O11 | C10 | N12 | H5 | 177.8° | 179.9° |
| O11 | C10 | N9 | H6 | 171.4° | 175.4° |
| C10 | N9 | C8 | H6 | 180.0° | 180.0° |
| C10 | N9 | C8 | C7 | 7.3° | 35.0° |
| C10 | N9 | C8 | C23 | 171.7° | 145.3° |
| N9 | C10 | N12 | H5 | 1.0° | 0.1° |
| C17 | C18 | C19 | H1 | 180.0° | 180.0° |
| C17 | C18 | C19 | F20 | 179.9° | 180.0° |
| C19 | C18 | C17 | H2 | 180.0° | 179.9° |
| C18 | C19 | C21 | H3 | 179.9° | 180.0° |
| F20 | C19 | C18 | H1 | 0.0° | 0.0° |
| F20 | C19 | C21 | H3 | 0.1° | 0.2° |
| N9 | C8 | C7 | C23 | 179.0° | 179.8° |
| N9 | C8 | C7 | C6 | 179.3° | 180.0° |
| N9 | C8 | C23 | N24 | 179.4° | 180.0° |
| N9 | C8 | C7 | H7 | 0.7° | 0.1° |
| N9 | C8 | C23 | H9 | 0.6° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C23 | N24 | 0.2° | 0.2° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | N9 | H6 | 172.7° | 145.0° |
| C8 | C7 | C6 | H8 | 179.7° | 180.0° |
| C7 | C8 | C23 | H9 | 179.8° | 179.7° |
| C23 | C8 | C7 | C6 | 0.3° | 0.2° |
| C8 | C23 | N24 | H9 | 180.0° | 179.9° |
| C8 | C23 | N24 | C5 | 0.1° | 0.1° |
| C23 | C8 | N9 | H6 | 8.3° | 34.7° |
| C23 | C8 | C7 | H7 | 179.7° | 179.8° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | N24 | 0.3° | 0.3° |
| C7 | C6 | C5 | S1 | 179.7° | 180.0° |
| C23 | N24 | C5 | C6 | 0.2° | 0.4° |
| C23 | N24 | C5 | S1 | 179.8° | 180.0° |
| C6 | C5 | N24 | S1 | 180.0° | 179.7° |
| C6 | C5 | S1 | N4 | 128.0° | 150.0° |
| C6 | C5 | S1 | O3 | 7.0° | 36.4° |
| C6 | C5 | S1 | O2 | 116.2° | 96.5° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| N24 | C5 | S1 | N4 | 52.0° | 29.7° |
| N24 | C5 | S1 | O3 | 173.0° | 143.3° |
| N24 | C5 | S1 | O2 | 63.8° | 83.8° |
| N24 | C5 | C6 | H8 | 179.8° | 179.8° |
| C5 | N24 | C23 | H9 | 179.9° | 180.0° |
| C5 | S1 | N4 | O3 | 120.7° | 113.6° |
| C5 | S1 | N4 | O2 | 117.6° | 113.5° |
| C5 | S1 | O3 | O2 | 122.3° | 123.0° |
| S1 | C5 | C6 | H8 | 0.2° | 0.1° |
| C5 | S1 | N4 | H10 | 180.0° | 150.0° |
| C5 | S1 | N4 | H11 | 60.0° | 30.1° |
| N4 | S1 | O3 | O2 | 119.1° | 122.9° |
| S1 | N4 | H10 | H11 | 120.0° | 180.0° |
| O3 | S1 | N4 | H10 | 59.3° | 96.5° |
| O3 | S1 | N4 | H11 | 60.7° | 83.5° |
| O2 | S1 | N4 | H10 | 62.4° | 36.4° |
| O2 | S1 | N4 | H11 | 177.6° | 143.6° |
| H1 | C18 | C17 | H2 | 0.0° | 0.1° |
| H3 | C21 | C22 | H4 | 0.2° | 0.3° |
| H7 | C7 | C6 | H8 | 0.3° | 0.0° |
