BI5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.41Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | sing | 1.48Å | 1.52Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.45Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.46Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.34Å | |
| C12 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| O1 | C14 | sing | 1.36Å | 1.34Å | |
| C14 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 121.1° | 121.7° |
| N1 | C1 | C2 | 122.3° | 120.8° |
| N1 | C1 | C6 | 118.4° | 119.6° |
| N1 | C5 | C4 | 119.1° | 120.7° |
| N1 | C5 | H5 | 119.1° | 119.7° |
| C2 | C1 | C6 | 119.3° | 119.6° |
| C1 | C2 | C3 | 117.0° | 119.1° |
| C1 | C2 | H2 | 121.5° | 120.5° |
| C1 | C6 | N2 | 112.6° | 109.5° |
| C1 | C6 | H61 | 111.1° | 109.5° |
| C1 | C6 | H62 | 111.1° | 109.5° |
| C3 | C2 | H2 | 121.5° | 120.4° |
| C2 | C3 | C4 | 120.5° | 118.4° |
| C2 | C3 | H3 | 119.7° | 120.7° |
| C4 | C3 | H3 | 119.8° | 120.8° |
| C3 | C4 | C5 | 120.0° | 119.2° |
| C3 | C4 | H4 | 120.0° | 120.4° |
| C5 | C4 | H4 | 120.0° | 120.4° |
| C4 | C5 | H5 | 121.8° | 119.6° |
| N2 | C6 | H61 | 111.1° | 109.5° |
| N2 | C6 | H62 | 111.0° | 109.5° |
| C6 | N2 | C7 | 116.5° | 120.0° |
| C6 | N2 | HN2 | 126.5° | 120.0° |
| H61 | C6 | H62 | 99.2° | 109.4° |
| C7 | N2 | HN2 | 117.1° | 120.0° |
| N2 | C7 | C8 | 119.8° | 120.0° |
| N2 | C7 | O2 | 120.0° | 120.0° |
| C8 | C7 | O2 | 120.1° | 120.0° |
| C7 | C8 | C9 | 118.5° | 120.1° |
| C7 | C8 | C13 | 117.6° | 120.1° |
| C9 | C8 | C13 | 123.9° | 119.9° |
| C8 | C9 | C10 | 116.3° | 119.9° |
| C8 | C9 | H9 | 121.9° | 120.1° |
| C8 | C13 | C12 | 119.3° | 119.9° |
| C8 | C13 | H13 | 120.5° | 120.1° |
| C10 | C9 | H9 | 121.8° | 120.1° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 122.6° | 120.1° |
| C10 | C11 | O1 | 122.0° | 119.9° |
| C12 | C11 | O1 | 115.3° | 119.9° |
| C11 | C12 | C13 | 117.4° | 120.1° |
| C11 | C12 | H12 | 121.3° | 120.0° |
| C11 | O1 | C14 | 119.0° | 106.8° |
| C13 | C12 | H12 | 121.2° | 119.9° |
| C12 | C13 | H13 | 120.2° | 120.1° |
| O1 | C14 | C15 | 116.4° | 120.0° |
| O1 | C14 | C19 | 120.2° | 120.0° |
| C15 | C14 | C19 | 123.3° | 119.9° |
| C14 | C15 | C16 | 117.3° | 119.9° |
| C14 | C15 | H15 | 121.3° | 120.1° |
| C14 | C19 | C18 | 119.1° | 119.9° |
| C14 | C19 | H19 | 120.5° | 120.1° |
| C16 | C15 | H15 | 121.4° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C16 | C17 | C18 | 122.4° | 120.1° |
| C16 | C17 | H17 | 118.7° | 120.0° |
| C18 | C17 | H17 | 118.9° | 120.0° |
| C17 | C18 | C19 | 118.0° | 120.1° |
| C17 | C18 | H18 | 121.0° | 120.0° |
| C19 | C18 | H18 | 121.0° | 119.9° |
| C18 | C19 | H19 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 179.2° | 179.7° |
| N1 | C1 | C2 | C3 | 0.1° | 0.3° |
| N1 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | N1 | C5 | C4 | 0.3° | 0.6° |
| C1 | N1 | C5 | H5 | 179.7° | 179.7° |
| N1 | C1 | C6 | N2 | 105.4° | 85.3° |
| N1 | C1 | C6 | H61 | 129.3° | 154.7° |
| N1 | C1 | C6 | H62 | 19.9° | 34.8° |
| C5 | N1 | C1 | C2 | 0.0° | 0.6° |
| C5 | N1 | C1 | C6 | 179.1° | 179.7° |
| N1 | C5 | C4 | C3 | 0.4° | 0.3° |
| N1 | C5 | C4 | H5 | 180.0° | 179.7° |
| N1 | C5 | C4 | H4 | 179.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | N2 | 75.4° | 95.0° |
| C2 | C1 | C6 | H61 | 49.9° | 25.0° |
| C2 | C1 | C6 | H62 | 159.3° | 144.9° |
| C6 | C1 | C2 | C3 | 179.3° | 180.0° |
| C6 | C1 | C2 | H2 | 0.7° | 0.1° |
| C1 | C6 | N2 | H61 | 125.3° | 120.0° |
| C1 | C6 | N2 | H62 | 125.3° | 120.1° |
| C1 | C6 | H61 | H62 | 117.0° | 120.0° |
| C1 | C6 | N2 | C7 | 87.4° | 180.0° |
| C1 | C6 | N2 | HN2 | 92.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| N2 | C6 | H61 | H62 | 116.9° | 120.0° |
| C6 | N2 | C7 | HN2 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 163.7° | 179.7° |
| C6 | N2 | C7 | O2 | 15.9° | 0.0° |
| H61 | C6 | N2 | C7 | 147.3° | 60.0° |
| H61 | C6 | N2 | HN2 | 32.7° | 120.0° |
| H62 | C6 | N2 | C7 | 37.9° | 59.9° |
| H62 | C6 | N2 | HN2 | 142.1° | 120.0° |
| N2 | C7 | C8 | O2 | 179.5° | 179.8° |
| N2 | C7 | C8 | C9 | 165.8° | 179.7° |
| N2 | C7 | C8 | C13 | 11.6° | 0.5° |
| HN2 | N2 | C7 | C8 | 16.4° | 0.2° |
| HN2 | N2 | C7 | O2 | 164.1° | 180.0° |
| C7 | C8 | C9 | C13 | 177.3° | 179.8° |
| C7 | C8 | C9 | C10 | 176.5° | 180.0° |
| C7 | C8 | C9 | H9 | 3.4° | 0.0° |
| C7 | C8 | C13 | C12 | 176.3° | 179.7° |
| C7 | C8 | C13 | H13 | 3.7° | 0.2° |
| O2 | C7 | C8 | C9 | 14.6° | 0.0° |
| O2 | C7 | C8 | C13 | 167.9° | 179.7° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C8 | C13 | C12 | 1.0° | 0.5° |
| C9 | C8 | C13 | H13 | 179.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.8° | 0.3° |
| C13 | C8 | C9 | H9 | 179.3° | 179.8° |
| C8 | C13 | C12 | C11 | 0.1° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.5° |
| C8 | C13 | C12 | H12 | 179.8° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.1° |
| C9 | C10 | C11 | O1 | 175.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.7° | 179.9° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C10 | C11 | C12 | O1 | 177.1° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.2° |
| C10 | C11 | C12 | H12 | 179.2° | 179.9° |
| C10 | C11 | O1 | C14 | 0.2° | 90.6° |
| H10 | C10 | C11 | C12 | 178.9° | 180.0° |
| H10 | C10 | C11 | O1 | 4.2° | 0.1° |
| C11 | C12 | C13 | H12 | 179.9° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | O1 | C14 | 177.3° | 89.5° |
| O1 | C11 | C12 | C13 | 176.2° | 179.7° |
| O1 | C11 | C12 | H12 | 3.8° | 0.0° |
| C11 | O1 | C14 | C15 | 96.5° | 178.1° |
| C11 | O1 | C14 | C19 | 85.0° | 1.5° |
| H12 | C12 | C13 | H13 | 0.2° | 0.3° |
| O1 | C14 | C15 | C19 | 178.5° | 179.7° |
| O1 | C14 | C15 | C16 | 177.6° | 180.0° |
| O1 | C14 | C15 | H15 | 2.4° | 0.1° |
| O1 | C14 | C19 | C18 | 177.5° | 179.7° |
| O1 | C14 | C19 | H19 | 2.5° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C19 | C18 | 1.0° | 0.6° |
| C15 | C14 | C19 | H19 | 179.1° | 180.0° |
| C19 | C14 | C15 | C16 | 0.9° | 0.3° |
| C19 | C14 | C15 | H15 | 179.1° | 179.7° |
| C14 | C19 | C18 | C17 | 0.3° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.4° |
| C14 | C19 | C18 | H18 | 179.7° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| H16 | C16 | C17 | C18 | 179.7° | 180.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| H17 | C17 | C18 | C19 | 179.7° | 179.7° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.3° |
