BH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.26Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C14 | doub | 1.36Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | C4 | doub | 1.31Å | 1.54Å | Aromatic |
| C14 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | C6 | sing | 1.49Å | 1.46Å | |
| C11 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.36Å | 1.47Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | N8 | sing | 1.37Å | 1.32Å | Aromatic |
| N8 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | N14 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | C13 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | N15 | sing | 1.40Å | 1.38Å | |
| N15 | C16 | sing | 1.35Å | 1.37Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| O47 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.48Å | 1.48Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C27 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C32 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C36 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 108.0° | 108.2° |
| N1 | C2 | C14 | 116.1° | 107.6° |
| N1 | C2 | H2 | 121.9° | 126.2° |
| C2 | N1 | HN1 | 126.0° | 125.9° |
| N1 | N5 | C4 | 108.3° | 108.5° |
| N5 | N1 | HN1 | 126.0° | 125.9° |
| C14 | C2 | H2 | 122.0° | 126.2° |
| C2 | C14 | C4 | 108.7° | 107.5° |
| C2 | C14 | C6 | 125.6° | 126.2° |
| N5 | C4 | C14 | 98.6° | 108.1° |
| N5 | C4 | H4 | 130.7° | 125.9° |
| C14 | C4 | H4 | 130.7° | 125.9° |
| C4 | C14 | C6 | 125.6° | 126.2° |
| C14 | C6 | C11 | 121.3° | 120.0° |
| C14 | C6 | C7 | 117.8° | 120.0° |
| C11 | C6 | C7 | 120.9° | 120.0° |
| C6 | C11 | C10 | 123.2° | 119.6° |
| C6 | C11 | H11 | 118.4° | 120.2° |
| C6 | C7 | N8 | 114.7° | 120.5° |
| C6 | C7 | H7 | 122.7° | 119.8° |
| N8 | C7 | H7 | 122.7° | 119.8° |
| C7 | N8 | C9 | 122.5° | 120.6° |
| C7 | N8 | C12 | 127.4° | 132.4° |
| C9 | N8 | C12 | 110.1° | 107.1° |
| N8 | C9 | C10 | 122.6° | 119.8° |
| N8 | C9 | N14 | 108.7° | 108.2° |
| N8 | C12 | C13 | 105.7° | 107.1° |
| N8 | C12 | H12 | 127.2° | 126.4° |
| C10 | C9 | N14 | 128.6° | 132.0° |
| C9 | C10 | C11 | 116.2° | 119.5° |
| C9 | C10 | H10 | 121.9° | 120.2° |
| C9 | N14 | C13 | 107.7° | 109.2° |
| C11 | C10 | H10 | 121.9° | 120.3° |
| C10 | C11 | H11 | 118.4° | 120.2° |
| C13 | C12 | H12 | 127.2° | 126.5° |
| C12 | C13 | N14 | 107.9° | 108.5° |
| C12 | C13 | N15 | 131.9° | 125.8° |
| N14 | C13 | N15 | 120.2° | 125.8° |
| C13 | N15 | C16 | 119.3° | 120.0° |
| C13 | N15 | HN15 | 120.3° | 120.0° |
| C16 | N15 | HN15 | 120.4° | 120.0° |
| N15 | C16 | O47 | 126.1° | 120.0° |
| N15 | C16 | C17 | 113.3° | 120.0° |
| O47 | C16 | C17 | 120.5° | 120.0° |
| C16 | C17 | C18 | 118.6° | 120.1° |
| C16 | C17 | C22 | 120.5° | 120.2° |
| C18 | C17 | C22 | 120.8° | 119.7° |
| C17 | C18 | C19 | 119.4° | 119.8° |
| C17 | C18 | H18 | 120.3° | 120.1° |
| C17 | C22 | C21 | 119.3° | 119.8° |
| C17 | C22 | H22 | 120.4° | 120.0° |
| C19 | C18 | H18 | 120.3° | 120.1° |
| C18 | C19 | C20 | 120.9° | 120.2° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C20 | C19 | H19 | 119.5° | 119.9° |
| C19 | C20 | C21 | 118.9° | 120.3° |
| C19 | C20 | C27 | 119.0° | 119.9° |
| C21 | C20 | C27 | 122.1° | 119.9° |
| C20 | C21 | C22 | 120.7° | 120.2° |
| C20 | C21 | H21 | 119.7° | 119.9° |
| C20 | C27 | C32 | 108.8° | 109.4° |
| C20 | C27 | C36 | 110.8° | 109.5° |
| C20 | C27 | C28 | 113.9° | 109.5° |
| C22 | C21 | H21 | 119.6° | 119.9° |
| C21 | C22 | H22 | 120.3° | 120.2° |
| C32 | C27 | C36 | 110.6° | 109.5° |
| C32 | C27 | C28 | 107.1° | 109.5° |
| C27 | C32 | H32 | 109.5° | 109.5° |
| C27 | C32 | H32A | 109.5° | 109.4° |
| C27 | C32 | H32B | 109.5° | 109.5° |
| C36 | C27 | C28 | 105.5° | 109.5° |
| C27 | C36 | H36 | 109.5° | 109.4° |
| C27 | C36 | H36A | 109.5° | 109.4° |
| C27 | C36 | H36B | 109.5° | 109.5° |
| C27 | C28 | H28 | 109.5° | 109.5° |
| C27 | C28 | H28A | 109.4° | 109.5° |
| C27 | C28 | H28B | 109.4° | 109.4° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.4° | 109.5° |
| H32 | C32 | H32B | 109.4° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.4° |
| H36 | C36 | H36A | 109.5° | 109.5° |
| H36 | C36 | H36B | 109.5° | 109.5° |
| H36A | C36 | H36B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N5 | HN1 | 180.0° | 179.6° |
| N1 | C2 | C14 | H2 | 180.0° | 179.9° |
| C2 | N1 | N5 | C4 | 3.8° | 0.0° |
| N1 | C2 | C14 | C4 | 2.7° | 0.0° |
| N1 | C2 | C14 | C6 | 179.7° | 179.9° |
| N5 | N1 | C2 | C14 | 0.8° | 0.0° |
| N5 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | N5 | C4 | C14 | 5.0° | 0.0° |
| N1 | N5 | C4 | H4 | 175.0° | 180.0° |
| C2 | C14 | C4 | N5 | 4.5° | 0.0° |
| C2 | C14 | C4 | C6 | 177.6° | 180.0° |
| C2 | C14 | C4 | H4 | 175.5° | 180.0° |
| C2 | C14 | C6 | C11 | 3.1° | 65.3° |
| C2 | C14 | C6 | C7 | 177.6° | 115.0° |
| C14 | C2 | N1 | HN1 | 179.2° | 179.7° |
| H2 | C2 | C14 | C4 | 177.3° | 179.9° |
| H2 | C2 | C14 | C6 | 0.3° | 0.0° |
| H2 | C2 | N1 | HN1 | 0.8° | 0.4° |
| N5 | C4 | C14 | H4 | 180.0° | 179.9° |
| N5 | C4 | C14 | C6 | 178.0° | 180.0° |
| C4 | N5 | N1 | HN1 | 176.2° | 179.7° |
| C4 | C14 | C6 | C11 | 174.1° | 114.7° |
| C4 | C14 | C6 | C7 | 5.2° | 65.0° |
| H4 | C4 | C14 | C6 | 2.1° | 0.1° |
| C14 | C6 | C11 | C7 | 179.3° | 179.7° |
| C14 | C6 | C7 | N8 | 179.2° | 179.7° |
| C14 | C6 | C7 | H7 | 0.8° | 0.3° |
| C14 | C6 | C11 | C10 | 178.4° | 179.7° |
| C14 | C6 | C11 | H11 | 1.6° | 0.3° |
| C11 | C6 | C7 | N8 | 0.1° | 0.0° |
| C11 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C11 | C10 | C9 | 1.0° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 180.0° |
| C6 | C11 | C10 | H10 | 179.1° | 180.0° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.6° | 0.0° |
| C6 | C7 | N8 | C12 | 178.2° | 180.0° |
| C7 | C6 | C11 | C10 | 0.9° | 0.0° |
| C7 | C6 | C11 | H11 | 179.1° | 180.0° |
| C7 | N8 | C9 | C12 | 177.9° | 180.0° |
| C7 | N8 | C9 | C10 | 0.5° | 0.0° |
| C7 | N8 | C9 | N14 | 177.3° | 180.0° |
| C7 | N8 | C12 | C13 | 177.3° | 180.0° |
| C7 | N8 | C12 | H12 | 2.7° | 0.0° |
| H7 | C7 | N8 | C9 | 179.4° | 180.0° |
| H7 | C7 | N8 | C12 | 1.9° | 0.0° |
| N8 | C9 | C10 | N14 | 177.4° | 180.0° |
| N8 | C9 | C10 | C11 | 0.2° | 0.0° |
| N8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | N8 | C12 | C13 | 0.5° | 0.0° |
| C9 | N8 | C12 | H12 | 179.5° | 180.0° |
| N8 | C9 | N14 | C13 | 0.4° | 0.0° |
| C12 | N8 | C9 | C10 | 178.5° | 180.0° |
| C12 | N8 | C9 | N14 | 0.6° | 0.0° |
| N8 | C12 | C13 | H12 | 180.0° | 180.0° |
| N8 | C12 | C13 | N14 | 0.2° | 0.0° |
| N8 | C12 | C13 | N15 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| C10 | C9 | N14 | C13 | 178.2° | 180.0° |
| N14 | C9 | C10 | C11 | 177.7° | 180.0° |
| N14 | C9 | C10 | H10 | 2.4° | 0.0° |
| C9 | N14 | C13 | C12 | 0.1° | 0.0° |
| C9 | N14 | C13 | N15 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.9° | 0.0° |
| C12 | C13 | N14 | N15 | 179.9° | 180.0° |
| C12 | C13 | N15 | C16 | 11.9° | 0.1° |
| C12 | C13 | N15 | HN15 | 168.1° | 180.0° |
| H12 | C12 | C13 | N14 | 179.8° | 180.0° |
| H12 | C12 | C13 | N15 | 0.1° | 0.0° |
| N14 | C13 | N15 | C16 | 168.0° | 180.0° |
| N14 | C13 | N15 | HN15 | 12.0° | 0.1° |
| C13 | N15 | C16 | HN15 | 180.0° | 179.9° |
| C13 | N15 | C16 | O47 | 2.3° | 0.0° |
| C13 | N15 | C16 | C17 | 176.6° | 180.0° |
| N15 | C16 | O47 | C17 | 178.8° | 180.0° |
| N15 | C16 | C17 | C18 | 34.7° | 0.3° |
| N15 | C16 | C17 | C22 | 146.0° | 180.0° |
| HN15 | N15 | C16 | O47 | 177.7° | 180.0° |
| HN15 | N15 | C16 | C17 | 3.4° | 0.0° |
| O47 | C16 | C17 | C18 | 144.3° | 179.7° |
| O47 | C16 | C17 | C22 | 35.0° | 0.0° |
| C16 | C17 | C18 | C22 | 179.3° | 179.8° |
| C16 | C17 | C18 | C19 | 179.3° | 180.0° |
| C16 | C17 | C18 | H18 | 0.7° | 0.0° |
| C16 | C17 | C22 | C21 | 179.8° | 179.8° |
| C16 | C17 | C22 | H22 | 0.2° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.1° | 0.1° |
| C17 | C18 | C19 | H19 | 178.9° | 179.9° |
| C18 | C17 | C22 | C21 | 0.6° | 0.5° |
| C18 | C17 | C22 | H22 | 179.4° | 179.8° |
| C22 | C17 | C18 | C19 | 1.4° | 0.2° |
| C22 | C17 | C18 | H18 | 178.6° | 179.8° |
| C17 | C22 | C21 | C20 | 0.6° | 0.4° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C17 | C22 | C21 | H21 | 179.4° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | C27 | 179.5° | 180.0° |
| H18 | C18 | C19 | C20 | 178.9° | 180.0° |
| H18 | C18 | C19 | H19 | 1.1° | 0.1° |
| C19 | C20 | C21 | C27 | 179.4° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.2° |
| C19 | C20 | C21 | H21 | 179.1° | 180.0° |
| C19 | C20 | C27 | C32 | 61.4° | 60.1° |
| C19 | C20 | C27 | C36 | 60.5° | 60.0° |
| C19 | C20 | C27 | C28 | 179.2° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C27 | 0.5° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 179.4° | 179.8° |
| C21 | C20 | C27 | C32 | 118.0° | 120.0° |
| C21 | C20 | C27 | C36 | 120.1° | 120.0° |
| C21 | C20 | C27 | C28 | 1.4° | 0.0° |
| C27 | C20 | C21 | C22 | 179.7° | 179.8° |
| C27 | C20 | C21 | H21 | 0.3° | 0.0° |
| C20 | C27 | C32 | C36 | 122.0° | 120.0° |
| C20 | C27 | C32 | C28 | 123.5° | 120.0° |
| C20 | C27 | C36 | C28 | 123.7° | 120.0° |
| C20 | C27 | C28 | H28 | 180.0° | 60.0° |
| C20 | C27 | C28 | H28A | 60.0° | 180.0° |
| C20 | C27 | C28 | H28B | 60.0° | 60.0° |
| C20 | C27 | C32 | H32 | 180.0° | 60.0° |
| C20 | C27 | C32 | H32A | 60.0° | 180.0° |
| C20 | C27 | C32 | H32B | 60.0° | 60.0° |
| C20 | C27 | C36 | H36 | 180.0° | 60.0° |
| C20 | C27 | C36 | H36A | 60.0° | 180.0° |
| C20 | C27 | C36 | H36B | 60.0° | 60.0° |
| H21 | C21 | C22 | H22 | 0.6° | 0.0° |
| C32 | C27 | C36 | C28 | 115.5° | 120.0° |
| C32 | C27 | C28 | H28 | 59.7° | 60.0° |
| C32 | C27 | C28 | H28A | 179.7° | 60.1° |
| C32 | C27 | C28 | H28B | 60.3° | 180.0° |
| C27 | C32 | H32 | H32A | 120.0° | 119.9° |
| C27 | C32 | H32 | H32B | 120.0° | 120.1° |
| C27 | C32 | H32A | H32B | 120.0° | 120.0° |
| C32 | C27 | C36 | H36 | 59.2° | 180.0° |
| C32 | C27 | C36 | H36A | 60.8° | 60.0° |
| C32 | C27 | C36 | H36B | 179.2° | 59.9° |
| C36 | C27 | C28 | H28 | 58.2° | 180.0° |
| C36 | C27 | C28 | H28A | 61.8° | 60.0° |
| C36 | C27 | C28 | H28B | 178.2° | 60.0° |
| C36 | C27 | C32 | H32 | 58.0° | 59.9° |
| C36 | C27 | C32 | H32A | 178.0° | 60.0° |
| C36 | C27 | C32 | H32B | 62.0° | 180.0° |
| C27 | C36 | H36 | H36A | 120.0° | 120.0° |
| C27 | C36 | H36 | H36B | 120.0° | 120.0° |
| C27 | C36 | H36A | H36B | 120.0° | 119.9° |
| C27 | C28 | H28 | H28A | 120.0° | 120.0° |
| C27 | C28 | H28 | H28B | 120.0° | 120.0° |
| C27 | C28 | H28A | H28B | 120.0° | 119.9° |
| C28 | C27 | C32 | H32 | 56.5° | 180.0° |
| C28 | C27 | C32 | H32A | 63.5° | 60.0° |
| C28 | C27 | C32 | H32B | 176.4° | 59.9° |
| C28 | C27 | C36 | H36 | 56.3° | 60.0° |
| C28 | C27 | C36 | H36A | 176.3° | 60.0° |
| C28 | C27 | C36 | H36B | 63.7° | 180.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| H32 | C32 | H32A | H32B | 119.9° | 120.0° |
| H36 | C36 | H36A | H36B | 120.0° | 120.1° |
