MB6
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 | 1.59Å | |
| S13 | N12 | sing | 1.66Å | 1.60Å | |
| C22 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C10 | sing | 1.35Å | 1.33Å | |
| C21 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.21Å | |
| C10 | N9 | sing | 1.35Å | 1.32Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.40Å | 1.37Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.79Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C23 | sing | 1.39Å | 1.36Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.66Å | |
| O2 | S1 | doub | 1.42Å | 1.52Å | |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | N4 | sing | 1.66Å | 1.50Å | |
| 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 | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | 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 | 110.8° | 123.1° |
| O15 | S13 | C16 | 112.1° | 106.4° |
| O15 | S13 | N12 | 111.3° | 106.4° |
| O14 | S13 | C16 | 109.7° | 106.4° |
| O14 | S13 | N12 | 106.5° | 106.4° |
| C16 | S13 | N12 | 106.1° | 107.2° |
| S13 | C16 | C22 | 120.7° | 120.1° |
| S13 | C16 | C17 | 118.8° | 120.0° |
| S13 | N12 | C10 | 124.8° | 120.0° |
| S13 | N12 | H5 | 117.6° | 120.0° |
| C16 | C22 | C21 | 119.6° | 120.1° |
| C22 | C16 | C17 | 120.5° | 120.0° |
| C16 | C22 | H4 | 120.2° | 120.0° |
| C22 | C21 | C19 | 119.6° | 119.9° |
| C22 | C21 | H3 | 120.2° | 120.0° |
| C21 | C22 | H4 | 120.2° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H2 | 120.1° | 120.0° |
| N12 | C10 | O11 | 124.2° | 120.0° |
| N12 | C10 | N9 | 112.4° | 120.0° |
| C10 | N12 | H5 | 117.6° | 120.0° |
| C21 | C19 | C18 | 121.0° | 120.0° |
| C21 | C19 | CL1 | 119.5° | 120.0° |
| C19 | C21 | H3 | 120.2° | 120.0° |
| O11 | C10 | N9 | 123.3° | 120.0° |
| C10 | N9 | C8 | 127.5° | 120.0° |
| C10 | N9 | H6 | 116.2° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C17 | C18 | H1 | 120.3° | 120.0° |
| C18 | C17 | H2 | 120.1° | 120.0° |
| N9 | C8 | C7 | 130.2° | 120.5° |
| N9 | C8 | C23 | 110.9° | 120.5° |
| C8 | N9 | H6 | 116.3° | 120.0° |
| C18 | C19 | CL1 | 119.5° | 120.0° |
| C19 | C18 | H1 | 120.3° | 120.0° |
| C8 | C7 | N6 | 120.6° | 120.7° |
| C7 | C8 | C23 | 118.9° | 119.0° |
| C8 | C7 | H7 | 119.7° | 119.7° |
| C7 | N6 | C5 | 120.9° | 121.8° |
| N6 | C7 | H7 | 119.7° | 119.7° |
| C8 | C23 | C24 | 120.1° | 118.4° |
| C8 | C23 | H8 | 119.9° | 120.8° |
| N6 | C5 | C24 | 116.9° | 120.9° |
| N6 | C5 | S1 | 126.4° | 119.5° |
| C23 | C24 | C5 | 122.6° | 119.2° |
| C24 | C23 | H8 | 120.0° | 120.8° |
| C23 | C24 | H9 | 118.7° | 120.4° |
| C24 | C5 | S1 | 116.6° | 119.6° |
| C5 | C24 | H9 | 118.7° | 120.4° |
| C5 | S1 | O2 | 108.3° | 106.4° |
| C5 | S1 | O3 | 106.0° | 106.4° |
| C5 | S1 | N4 | 107.1° | 107.2° |
| O2 | S1 | O3 | 111.9° | 123.2° |
| O2 | S1 | N4 | 109.7° | 106.4° |
| O3 | S1 | N4 | 113.6° | 106.4° |
| S1 | N4 | H10 | 109.5° | 120.0° |
| S1 | N4 | H11 | 109.5° | 120.0° |
| H10 | N4 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | S13 | O14 | C16 | 124.3° | 122.9° |
| O15 | S13 | O14 | N12 | 121.2° | 123.0° |
| O15 | S13 | C16 | N12 | 121.7° | 113.5° |
| O15 | S13 | C16 | C22 | 21.9° | 23.5° |
| O15 | S13 | C16 | C17 | 158.3° | 155.6° |
| O15 | S13 | N12 | C10 | 36.0° | 178.5° |
| O15 | S13 | N12 | H5 | 144.0° | 1.5° |
| O14 | S13 | C16 | N12 | 114.7° | 113.6° |
| O14 | S13 | C16 | C22 | 101.7° | 156.4° |
| O14 | S13 | C16 | C17 | 78.2° | 22.8° |
| O14 | S13 | N12 | C10 | 156.9° | 48.6° |
| O14 | S13 | N12 | H5 | 23.1° | 131.4° |
| S13 | C16 | C22 | C17 | 179.8° | 179.2° |
| S13 | C16 | C22 | C21 | 179.6° | 180.0° |
| C16 | S13 | N12 | C10 | 86.2° | 65.0° |
| S13 | C16 | C17 | C18 | 179.5° | 179.7° |
| S13 | C16 | C17 | H2 | 0.6° | 0.2° |
| S13 | C16 | C22 | H4 | 0.4° | 0.8° |
| C16 | S13 | N12 | H5 | 93.8° | 115.0° |
| N12 | S13 | C16 | C22 | 143.6° | 90.0° |
| N12 | S13 | C16 | C17 | 36.6° | 90.8° |
| S13 | N12 | C10 | H5 | 180.0° | 180.0° |
| S13 | N12 | C10 | O11 | 2.8° | 0.1° |
| S13 | N12 | C10 | N9 | 177.7° | 180.0° |
| C16 | C22 | C21 | H4 | 180.0° | 179.2° |
| C16 | C22 | C21 | C19 | 0.1° | 0.6° |
| C22 | C16 | C17 | C18 | 0.4° | 0.5° |
| C22 | C16 | C17 | H2 | 179.6° | 179.4° |
| C16 | C22 | C21 | H3 | 179.9° | 179.4° |
| C21 | C22 | C16 | C17 | 0.2° | 0.8° |
| C22 | C21 | C19 | H3 | 180.0° | 180.0° |
| C22 | C21 | C19 | C18 | 0.2° | 0.0° |
| C22 | C21 | C19 | CL1 | 179.5° | 179.7° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H1 | 179.6° | 180.0° |
| C17 | C16 | C22 | H4 | 179.8° | 180.0° |
| N12 | C10 | O11 | N9 | 179.4° | 179.9° |
| N12 | C10 | N9 | C8 | 167.8° | 175.3° |
| N12 | C10 | N9 | H6 | 12.2° | 4.6° |
| C21 | C19 | C18 | C17 | 0.3° | 0.3° |
| C21 | C19 | C18 | CL1 | 179.4° | 179.7° |
| C21 | C19 | C18 | H1 | 179.7° | 179.7° |
| C19 | C21 | C22 | H4 | 179.9° | 179.7° |
| O11 | C10 | N9 | C8 | 11.7° | 4.7° |
| O11 | C10 | N12 | H5 | 177.2° | 180.0° |
| O11 | C10 | N9 | H6 | 168.3° | 175.3° |
| C10 | N9 | C8 | H6 | 180.0° | 179.9° |
| C10 | N9 | C8 | C7 | 6.4° | 144.8° |
| C10 | N9 | C8 | C23 | 174.2° | 35.0° |
| N9 | C10 | N12 | H5 | 2.3° | 0.1° |
| C17 | C18 | C19 | H1 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 179.7° | 180.0° |
| N9 | C8 | C7 | C23 | 179.4° | 179.8° |
| N9 | C8 | C7 | N6 | 180.0° | 180.0° |
| N9 | C8 | C23 | C24 | 178.8° | 180.0° |
| N9 | C8 | C7 | H7 | 0.0° | 0.0° |
| N9 | C8 | C23 | H8 | 1.2° | 0.1° |
| C19 | C18 | C17 | H2 | 179.6° | 180.0° |
| C18 | C19 | C21 | H3 | 179.8° | 180.0° |
| CL1 | C19 | C18 | H1 | 0.3° | 0.0° |
| CL1 | C19 | C21 | H3 | 0.5° | 0.3° |
| C8 | C7 | N6 | H7 | 180.0° | 180.0° |
| C8 | C7 | N6 | C5 | 0.4° | 0.1° |
| C7 | C8 | C23 | C24 | 0.7° | 0.2° |
| C7 | C8 | N9 | H6 | 173.6° | 35.2° |
| C7 | C8 | C23 | H8 | 179.3° | 179.7° |
| N6 | C7 | C8 | C23 | 0.6° | 0.2° |
| C7 | N6 | C5 | C24 | 1.1° | 0.3° |
| C7 | N6 | C5 | S1 | 178.2° | 179.9° |
| C8 | C23 | C24 | H8 | 180.0° | 180.0° |
| C8 | C23 | C24 | C5 | 2.3° | 0.0° |
| C23 | C8 | N9 | H6 | 5.8° | 145.0° |
| C23 | C8 | C7 | H7 | 179.4° | 179.8° |
| C8 | C23 | C24 | H9 | 177.7° | 180.0° |
| N6 | C5 | C24 | C23 | 2.5° | 0.3° |
| N6 | C5 | C24 | S1 | 179.4° | 179.7° |
| N6 | C5 | S1 | O2 | 122.5° | 156.5° |
| N6 | C5 | S1 | O3 | 2.4° | 23.5° |
| N6 | C5 | S1 | N4 | 119.3° | 90.0° |
| C5 | N6 | C7 | H7 | 179.6° | 180.0° |
| N6 | C5 | C24 | H9 | 177.5° | 179.7° |
| C23 | C24 | C5 | H9 | 180.0° | 179.9° |
| C23 | C24 | C5 | S1 | 176.9° | 180.0° |
| C24 | C5 | S1 | O2 | 56.8° | 23.7° |
| C24 | C5 | S1 | O3 | 177.0° | 156.7° |
| C24 | C5 | S1 | N4 | 61.4° | 89.8° |
| C5 | C24 | C23 | H8 | 177.7° | 180.0° |
| C5 | S1 | O2 | O3 | 116.4° | 123.0° |
| C5 | S1 | O2 | N4 | 116.5° | 114.1° |
| C5 | S1 | O3 | N4 | 117.3° | 114.1° |
| S1 | C5 | C24 | H9 | 3.1° | 0.1° |
| C5 | S1 | N4 | H10 | 180.0° | 150.0° |
| C5 | S1 | N4 | H11 | 60.0° | 30.0° |
| O2 | S1 | O3 | N4 | 124.9° | 122.9° |
| O2 | S1 | N4 | H10 | 62.7° | 36.4° |
| O2 | S1 | N4 | H11 | 57.3° | 143.5° |
| O3 | S1 | N4 | H10 | 63.3° | 96.5° |
| O3 | S1 | N4 | H11 | 176.7° | 83.6° |
| S1 | N4 | H10 | H11 | 120.0° | 179.9° |
| H1 | C18 | C17 | H2 | 0.4° | 0.0° |
| H3 | C21 | C22 | H4 | 0.1° | 0.3° |
| H8 | C23 | C24 | H9 | 2.3° | 0.0° |
