BBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| N2 | O4 | sing | 1.42Å | 1.44Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| O4 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | O2 | sing | 1.43Å | 1.44Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| C17 | O3 | sing | 1.43Å | 1.43Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.49Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | BR | sing | 1.89Å | 1.88Å | |
| C10 | C11 | doub | 1.39Å | 1.48Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | F2 | sing | 1.35Å | 1.34Å | |
| C12 | C13 | doub | 1.39Å | 1.49Å | Aromatic |
| C13 | N | sing | 1.39Å | 1.35Å | |
| N | C3 | sing | 1.40Å | 1.36Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| C3 | C26 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | F3 | sing | 1.35Å | 1.34Å | |
| C26 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | I | sing | 2.09Å | 2.08Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N2 | 120.5° | 120.0° |
| O1 | C7 | C8 | 118.1° | 120.1° |
| N2 | C7 | C8 | 121.4° | 120.0° |
| C7 | N2 | O4 | 119.0° | 120.0° |
| C7 | N2 | HN2 | 116.8° | 120.0° |
| C7 | C8 | C9 | 119.4° | 120.2° |
| C7 | C8 | C13 | 120.7° | 120.2° |
| O4 | N2 | HN2 | 124.2° | 120.0° |
| N2 | O4 | C15 | 121.3° | 106.8° |
| O4 | C15 | C16 | 111.2° | 109.4° |
| O4 | C15 | H151 | 111.6° | 109.5° |
| O4 | C15 | H152 | 111.6° | 109.5° |
| C16 | C15 | H151 | 111.6° | 109.5° |
| C16 | C15 | H152 | 111.6° | 109.5° |
| C15 | C16 | C17 | 109.2° | 109.4° |
| C15 | C16 | O2 | 111.1° | 109.5° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| H151 | C15 | H152 | 98.8° | 109.4° |
| C17 | C16 | O2 | 110.0° | 109.5° |
| C17 | C16 | H16 | 109.9° | 109.5° |
| C16 | C17 | O3 | 110.2° | 109.4° |
| C16 | C17 | H171 | 111.9° | 109.5° |
| C16 | C17 | H172 | 111.9° | 109.4° |
| O2 | C16 | H16 | 108.0° | 109.5° |
| C16 | O2 | HO2 | 111.1° | 106.8° |
| O3 | C17 | H171 | 111.9° | 109.5° |
| O3 | C17 | H172 | 111.9° | 109.5° |
| C17 | O3 | HO3 | 110.2° | 106.8° |
| H171 | C17 | H172 | 98.5° | 109.5° |
| C9 | C8 | C13 | 119.9° | 119.6° |
| C8 | C9 | C10 | 121.7° | 120.0° |
| C8 | C9 | H9 | 119.1° | 120.0° |
| C8 | C13 | C12 | 119.7° | 119.7° |
| C8 | C13 | N | 119.2° | 120.1° |
| C10 | C9 | H9 | 119.2° | 120.0° |
| C9 | C10 | BR | 118.8° | 119.9° |
| C9 | C10 | C11 | 122.6° | 120.3° |
| BR | C10 | C11 | 118.6° | 119.8° |
| C10 | C11 | F1 | 121.2° | 119.8° |
| C10 | C11 | C12 | 118.1° | 120.4° |
| F1 | C11 | C12 | 120.7° | 119.8° |
| C11 | C12 | F2 | 119.1° | 120.0° |
| C11 | C12 | C13 | 118.0° | 120.0° |
| F2 | C12 | C13 | 122.9° | 120.0° |
| C12 | C13 | N | 121.1° | 120.2° |
| C13 | N | C3 | 124.6° | 120.0° |
| C13 | N | HN | 106.9° | 120.0° |
| C3 | N | HN | 106.9° | 120.1° |
| N | C3 | C26 | 116.8° | 120.0° |
| N | C3 | C4 | 124.8° | 120.1° |
| C26 | C3 | C4 | 118.4° | 119.9° |
| C3 | C26 | F3 | 119.5° | 120.1° |
| C3 | C26 | C1 | 119.1° | 119.9° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| F3 | C26 | C1 | 121.4° | 120.1° |
| C26 | C1 | C6 | 119.9° | 120.1° |
| C26 | C1 | H1 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | I | 118.9° | 120.0° |
| C5 | C6 | C1 | 121.5° | 120.1° |
| I | C6 | C1 | 119.6° | 119.9° |
| C6 | C1 | H1 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | N2 | C8 | 177.8° | 180.0° |
| O1 | C7 | N2 | O4 | 12.3° | 0.0° |
| O1 | C7 | N2 | HN2 | 167.7° | 180.0° |
| O1 | C7 | C8 | C9 | 144.5° | 174.8° |
| O1 | C7 | C8 | C13 | 34.2° | 5.4° |
| C7 | N2 | O4 | HN2 | 180.0° | 180.0° |
| C7 | N2 | O4 | C15 | 114.1° | 180.0° |
| N2 | C7 | C8 | C9 | 33.4° | 5.2° |
| N2 | C7 | C8 | C13 | 147.9° | 174.6° |
| C8 | C7 | N2 | O4 | 165.6° | 180.0° |
| C8 | C7 | N2 | HN2 | 14.4° | 0.0° |
| C7 | C8 | C9 | C13 | 178.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.2° | 180.0° |
| C7 | C8 | C9 | H9 | 0.8° | 0.0° |
| C7 | C8 | C13 | C12 | 178.6° | 179.7° |
| C7 | C8 | C13 | N | 1.1° | 0.2° |
| N2 | O4 | C15 | C16 | 111.0° | 180.0° |
| N2 | O4 | C15 | H151 | 14.3° | 60.0° |
| N2 | O4 | C15 | H152 | 123.8° | 59.9° |
| HN2 | N2 | O4 | C15 | 66.0° | 0.0° |
| O4 | C15 | C16 | H151 | 125.3° | 120.0° |
| O4 | C15 | C16 | H152 | 125.3° | 120.0° |
| O4 | C15 | H151 | H152 | 117.5° | 120.0° |
| O4 | C15 | C16 | C17 | 164.9° | 175.0° |
| O4 | C15 | C16 | O2 | 43.4° | 65.0° |
| O4 | C15 | C16 | H16 | 75.3° | 55.0° |
| C16 | C15 | H151 | H152 | 117.5° | 120.1° |
| C15 | C16 | C17 | O2 | 122.1° | 120.0° |
| C15 | C16 | C17 | H16 | 119.2° | 120.0° |
| C15 | C16 | O2 | H16 | 119.2° | 120.0° |
| C15 | C16 | C17 | O3 | 80.6° | 175.0° |
| C15 | C16 | C17 | H171 | 154.1° | 55.0° |
| C15 | C16 | C17 | H172 | 44.6° | 65.0° |
| C15 | C16 | O2 | HO2 | 180.0° | 60.0° |
| H151 | C15 | C16 | C17 | 69.9° | 55.0° |
| H151 | C15 | C16 | O2 | 168.7° | 175.0° |
| H151 | C15 | C16 | H16 | 50.0° | 65.0° |
| H152 | C15 | C16 | C17 | 39.6° | 65.0° |
| H152 | C15 | C16 | O2 | 81.8° | 55.0° |
| H152 | C15 | C16 | H16 | 159.5° | 175.0° |
| C17 | C16 | O2 | H16 | 119.9° | 120.0° |
| C16 | C17 | O3 | H171 | 125.2° | 120.0° |
| C16 | C17 | O3 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 117.8° | 119.9° |
| C16 | C17 | O3 | HO3 | 180.0° | 180.0° |
| C17 | C16 | O2 | HO2 | 59.0° | 60.0° |
| O2 | C16 | C17 | O3 | 41.5° | 65.0° |
| O2 | C16 | C17 | H171 | 83.8° | 175.0° |
| O2 | C16 | C17 | H172 | 166.8° | 55.0° |
| H16 | C16 | C17 | O3 | 160.2° | 55.0° |
| H16 | C16 | C17 | H171 | 34.9° | 65.0° |
| H16 | C16 | C17 | H172 | 74.6° | 175.0° |
| H16 | C16 | O2 | HO2 | 60.8° | 180.0° |
| O3 | C17 | H171 | H172 | 117.8° | 120.1° |
| H171 | C17 | O3 | HO3 | 54.8° | 60.0° |
| H172 | C17 | O3 | HO3 | 54.7° | 60.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | BR | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | N | 179.9° | 180.0° |
| C13 | C8 | C9 | C10 | 0.5° | 0.3° |
| C13 | C8 | C9 | H9 | 179.5° | 179.7° |
| C8 | C13 | C12 | C11 | 0.7° | 0.5° |
| C8 | C13 | C12 | F2 | 179.7° | 179.8° |
| C8 | C13 | C12 | N | 179.8° | 179.5° |
| C8 | C13 | N | C3 | 127.2° | 94.1° |
| C8 | C13 | N | HN | 107.6° | 85.9° |
| C9 | C10 | BR | C11 | 179.8° | 180.0° |
| C9 | C10 | C11 | F1 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| H9 | C9 | C10 | BR | 0.5° | 0.0° |
| H9 | C9 | C10 | C11 | 179.7° | 180.0° |
| BR | C10 | C11 | F1 | 0.2° | 0.0° |
| BR | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | C11 | F1 | C12 | 179.7° | 180.0° |
| C10 | C11 | C12 | F2 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| F1 | C11 | C12 | F2 | 0.5° | 0.0° |
| F1 | C11 | C12 | C13 | 179.5° | 179.8° |
| C11 | C12 | F2 | C13 | 179.0° | 179.7° |
| C11 | C12 | C13 | N | 179.5° | 180.0° |
| F2 | C12 | C13 | N | 0.5° | 0.3° |
| C12 | C13 | N | C3 | 53.0° | 85.5° |
| C12 | C13 | N | HN | 72.2° | 94.6° |
| C13 | N | C3 | HN | 125.2° | 180.0° |
| C13 | N | C3 | C26 | 179.9° | 174.0° |
| C13 | N | C3 | C4 | 0.4° | 5.7° |
| N | C3 | C26 | C4 | 179.6° | 179.8° |
| N | C3 | C26 | F3 | 0.5° | 0.2° |
| N | C3 | C26 | C1 | 179.5° | 179.8° |
| N | C3 | C4 | C5 | 179.3° | 180.0° |
| N | C3 | C4 | H4 | 0.7° | 0.0° |
| HN | N | C3 | C26 | 54.7° | 6.0° |
| HN | N | C3 | C4 | 124.9° | 174.2° |
| C3 | C26 | F3 | C1 | 180.0° | 179.6° |
| C26 | C3 | C4 | C5 | 0.2° | 0.2° |
| C26 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C26 | C1 | C6 | 0.0° | 0.4° |
| C3 | C26 | C1 | H1 | 180.0° | 179.8° |
| C4 | C3 | C26 | F3 | 179.9° | 180.0° |
| C4 | C3 | C26 | C1 | 0.1° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| F3 | C26 | C1 | C6 | 179.9° | 180.0° |
| F3 | C26 | C1 | H1 | 0.1° | 0.2° |
| C26 | C1 | C6 | C5 | 0.1° | 0.1° |
| C26 | C1 | C6 | I | 179.9° | 179.8° |
| C26 | C1 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | I | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C5 | C6 | I | C1 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| H5 | C5 | C6 | I | 0.0° | 0.0° |
| H5 | C5 | C6 | C1 | 180.0° | 179.9° |
| I | C6 | C1 | H1 | 0.1° | 0.1° |
