BHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.37Å | |
| C7 | N8 | sing | 1.47Å | 1.46Å | |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| N8 | C19 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | C21 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | O18 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | O20 | doub | 1.21Å | 1.24Å | |
| C20 | O21 | sing | 1.34Å | 1.25Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | O22 | doub | 1.21Å | 1.24Å | |
| C22 | O23 | sing | 1.34Å | 1.25Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | C7 | 115.6° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C6 | C1 | C7 | 124.4° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C1 | C6 | O6 | 120.0° | 120.1° |
| C1 | C7 | N8 | 111.2° | 109.5° |
| C1 | C7 | H7 | 108.9° | 109.4° |
| C1 | C7 | H7A | 108.9° | 109.5° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | O6 | 119.6° | 120.1° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C7 | N8 | C9 | 102.9° | 111.0° |
| C7 | N8 | C19 | 105.8° | 111.0° |
| N8 | C7 | H7 | 108.9° | 109.5° |
| N8 | C7 | H7A | 108.9° | 109.5° |
| C9 | N8 | C19 | 108.8° | 111.0° |
| N8 | C9 | C10 | 111.0° | 109.5° |
| N8 | C9 | H9 | 108.9° | 109.4° |
| N8 | C9 | H9A | 109.0° | 109.5° |
| N8 | C19 | C20 | 110.9° | 109.5° |
| N8 | C19 | H19 | 109.0° | 109.5° |
| N8 | C19 | H19A | 109.0° | 109.5° |
| C9 | C10 | N11 | 110.6° | 109.5° |
| C10 | C9 | H9 | 109.0° | 109.4° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| C9 | C10 | H10 | 109.1° | 109.4° |
| C9 | C10 | H10A | 109.1° | 109.5° |
| C10 | N11 | C12 | 103.9° | 111.0° |
| C10 | N11 | C21 | 105.5° | 111.0° |
| N11 | C10 | H10 | 109.1° | 109.5° |
| N11 | C10 | H10A | 109.1° | 109.5° |
| C12 | N11 | C21 | 106.1° | 111.0° |
| N11 | C12 | C13 | 111.0° | 109.4° |
| N11 | C12 | H12 | 109.0° | 109.5° |
| N11 | C12 | H12A | 109.0° | 109.5° |
| N11 | C21 | C22 | 112.5° | 109.5° |
| N11 | C21 | H21 | 108.5° | 109.5° |
| N11 | C21 | H21A | 108.5° | 109.5° |
| C12 | C13 | C14 | 117.0° | 120.0° |
| C12 | C13 | C18 | 123.7° | 120.0° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H12A | 109.0° | 109.5° |
| C14 | C13 | C18 | 119.4° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C13 | C18 | C17 | 120.8° | 119.9° |
| C13 | C18 | O18 | 119.5° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.7° | 119.9° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C17 | C18 | O18 | 119.7° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.1° |
| C18 | O18 | HO18 | 109.5° | 114.0° |
| C19 | C20 | O20 | 115.1° | 120.0° |
| C19 | C20 | O21 | 119.0° | 120.1° |
| C20 | C19 | H19 | 109.0° | 109.4° |
| C20 | C19 | H19A | 109.0° | 109.5° |
| O20 | C20 | O21 | 125.9° | 119.9° |
| C20 | O21 | HO21 | 109.5° | 117.0° |
| C21 | C22 | O22 | 114.7° | 120.0° |
| C21 | C22 | O23 | 119.8° | 120.0° |
| C22 | C21 | H21 | 108.5° | 109.4° |
| C22 | C21 | H21A | 108.5° | 109.5° |
| O22 | C22 | O23 | 125.4° | 120.0° |
| C22 | O23 | HO23 | 109.5° | 117.0° |
| H7 | C7 | H7A | 110.1° | 109.5° |
| H9 | C9 | H9A | 110.0° | 109.5° |
| H10 | C10 | H10A | 109.9° | 109.5° |
| H12 | C12 | H12A | 109.9° | 109.5° |
| H19 | C19 | H19A | 109.9° | 109.4° |
| H21 | C21 | H21A | 110.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | O6 | 177.9° | 180.0° |
| C2 | C1 | C7 | N8 | 138.2° | 95.6° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C7 | H7 | 101.8° | 24.4° |
| C2 | C1 | C7 | H7A | 18.2° | 144.4° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | O6 | 178.0° | 180.0° |
| C6 | C1 | C7 | N8 | 42.0° | 84.1° |
| C6 | C1 | C2 | H2 | 179.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 179.9° |
| C1 | C6 | O6 | HO6 | 180.0° | 90.0° |
| C6 | C1 | C7 | H7 | 78.0° | 155.9° |
| C6 | C1 | C7 | H7A | 162.0° | 35.9° |
| C7 | C1 | C2 | C3 | 178.9° | 179.8° |
| C7 | C1 | C6 | C5 | 179.8° | 179.7° |
| C7 | C1 | C6 | O6 | 2.2° | 0.3° |
| C1 | C7 | N8 | H7 | 120.0° | 120.0° |
| C1 | C7 | N8 | H7A | 120.0° | 120.0° |
| C1 | C7 | N8 | C9 | 174.8° | 163.2° |
| C1 | C7 | N8 | C19 | 71.1° | 72.8° |
| C7 | C1 | C2 | H2 | 1.1° | 0.4° |
| C1 | C7 | H7 | H7A | 119.3° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 178.5° | 180.0° |
| C5 | C4 | C3 | H3 | 179.3° | 179.9° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | O6 | HO6 | 2.0° | 90.0° |
| O6 | C6 | C5 | H5 | 1.5° | 0.0° |
| C7 | N8 | C9 | C19 | 111.9° | 124.0° |
| C7 | N8 | C9 | C10 | 158.5° | 164.1° |
| C7 | N8 | C19 | C20 | 142.5° | 64.4° |
| N8 | C7 | H7 | H7A | 119.3° | 120.0° |
| C7 | N8 | C9 | H9 | 38.5° | 44.2° |
| C7 | N8 | C9 | H9A | 81.5° | 75.8° |
| C7 | N8 | C19 | H19 | 97.5° | 55.6° |
| C7 | N8 | C19 | H19A | 22.5° | 175.6° |
| N8 | C9 | C10 | H9 | 120.0° | 120.0° |
| N8 | C9 | C10 | H9A | 120.0° | 120.0° |
| N8 | C9 | C10 | N11 | 44.8° | 178.4° |
| C9 | N8 | C19 | C20 | 107.5° | 59.6° |
| C9 | N8 | C7 | H7 | 54.8° | 43.3° |
| C9 | N8 | C7 | H7A | 65.2° | 76.8° |
| N8 | C9 | H9 | H9A | 119.4° | 120.0° |
| N8 | C9 | C10 | H10 | 164.7° | 58.4° |
| N8 | C9 | C10 | H10A | 75.2° | 61.6° |
| C9 | N8 | C19 | H19 | 12.5° | 179.6° |
| C9 | N8 | C19 | H19A | 132.5° | 60.4° |
| C19 | N8 | C9 | C10 | 89.6° | 71.9° |
| N8 | C19 | C20 | H19 | 120.0° | 120.0° |
| N8 | C19 | C20 | H19A | 120.0° | 120.0° |
| N8 | C19 | C20 | O20 | 174.3° | 4.6° |
| N8 | C19 | C20 | O21 | 6.8° | 175.4° |
| C19 | N8 | C7 | H7 | 168.9° | 167.2° |
| C19 | N8 | C7 | H7A | 48.9° | 47.2° |
| C19 | N8 | C9 | H9 | 150.4° | 168.1° |
| C19 | N8 | C9 | H9A | 30.4° | 48.2° |
| N8 | C19 | H19 | H19A | 119.4° | 120.1° |
| C9 | C10 | N11 | H10 | 120.0° | 120.0° |
| C9 | C10 | N11 | H10A | 120.0° | 120.0° |
| C9 | C10 | N11 | C12 | 156.1° | 170.0° |
| C9 | C10 | N11 | C21 | 92.6° | 66.1° |
| C10 | C9 | H9 | H9A | 119.4° | 120.0° |
| C9 | C10 | H10 | H10A | 119.6° | 120.0° |
| C10 | N11 | C12 | C21 | 110.9° | 123.9° |
| C10 | N11 | C12 | C13 | 178.8° | 69.3° |
| C10 | N11 | C21 | C22 | 99.5° | 163.7° |
| N11 | C10 | C9 | H9 | 75.2° | 61.6° |
| N11 | C10 | C9 | H9A | 164.8° | 58.4° |
| N11 | C10 | H10 | H10A | 119.5° | 120.0° |
| C10 | N11 | C12 | H12 | 61.1° | 170.7° |
| C10 | N11 | C12 | H12A | 58.8° | 50.7° |
| C10 | N11 | C21 | H21 | 20.5° | 43.7° |
| C10 | N11 | C21 | H21A | 140.4° | 76.3° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 143.8° | 106.1° |
| N11 | C12 | C13 | C18 | 36.6° | 73.6° |
| C12 | N11 | C21 | C22 | 150.6° | 72.4° |
| C12 | N11 | C10 | H10 | 84.0° | 70.0° |
| C12 | N11 | C10 | H10A | 36.0° | 50.0° |
| N11 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | N11 | C21 | H21 | 89.4° | 167.7° |
| C12 | N11 | C21 | H21A | 30.6° | 47.7° |
| C21 | N11 | C12 | C13 | 70.2° | 166.7° |
| N11 | C21 | C22 | H21 | 120.0° | 120.0° |
| N11 | C21 | C22 | H21A | 120.0° | 120.0° |
| N11 | C21 | C22 | O22 | 158.9° | 5.6° |
| N11 | C21 | C22 | O23 | 21.0° | 174.3° |
| C21 | N11 | C10 | H10 | 27.4° | 53.9° |
| C21 | N11 | C10 | H10A | 147.4° | 173.9° |
| C21 | N11 | C12 | H12 | 49.8° | 46.8° |
| C21 | N11 | C12 | H12A | 169.8° | 73.3° |
| N11 | C21 | H21 | H21A | 118.7° | 120.0° |
| C12 | C13 | C14 | C18 | 179.6° | 179.7° |
| C12 | C13 | C14 | C15 | 180.0° | 180.0° |
| C12 | C13 | C18 | C17 | 179.6° | 179.7° |
| C12 | C13 | C18 | O18 | 0.4° | 0.0° |
| C13 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | C13 | C14 | H14 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.6° |
| C14 | C13 | C18 | O18 | 179.9° | 179.7° |
| C14 | C13 | C12 | H12 | 23.8° | 133.9° |
| C14 | C13 | C12 | H12A | 96.2° | 13.9° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C18 | C17 | C16 | 0.7° | 0.5° |
| C13 | C18 | C17 | O18 | 180.0° | 179.7° |
| C18 | C13 | C12 | H12 | 156.6° | 46.4° |
| C18 | C13 | C12 | H12A | 83.4° | 166.4° |
| C18 | C13 | C14 | H14 | 179.6° | 179.8° |
| C13 | C18 | C17 | H17 | 179.3° | 179.7° |
| C13 | C18 | O18 | HO18 | 180.0° | 90.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.3° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 178.9° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | O18 | 179.3° | 179.7° |
| C17 | C16 | C15 | H15 | 179.3° | 180.0° |
| C18 | C17 | C16 | H16 | 178.9° | 179.7° |
| C17 | C18 | O18 | HO18 | 0.0° | 89.8° |
| O18 | C18 | C17 | H17 | 0.7° | 0.0° |
| C19 | C20 | O20 | O21 | 178.8° | 180.0° |
| C20 | C19 | H19 | H19A | 119.4° | 119.9° |
| C19 | C20 | O21 | HO21 | 178.8° | 180.0° |
| O20 | C20 | C19 | H19 | 54.3° | 115.5° |
| O20 | C20 | C19 | H19A | 65.7° | 124.6° |
| O20 | C20 | O21 | HO21 | 0.0° | 0.0° |
| O21 | C20 | C19 | H19 | 126.8° | 64.5° |
| O21 | C20 | C19 | H19A | 113.2° | 55.4° |
| C21 | C22 | O22 | O23 | 179.9° | 179.9° |
| C22 | C21 | H21 | H21A | 118.8° | 120.0° |
| C21 | C22 | O23 | HO23 | 179.9° | 179.9° |
| O22 | C22 | C21 | H21 | 39.0° | 114.4° |
| O22 | C22 | C21 | H21A | 81.1° | 125.7° |
| O22 | C22 | O23 | HO23 | 0.0° | 0.0° |
| O23 | C22 | C21 | H21 | 140.9° | 65.7° |
| O23 | C22 | C21 | H21A | 99.0° | 54.3° |
| H2 | C2 | C3 | H3 | 1.3° | 0.1° |
| H3 | C3 | C4 | H4 | 0.7° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 44.8° | 178.4° |
| H9 | C9 | C10 | H10A | 164.8° | 58.4° |
| H9A | C9 | C10 | H10 | 75.2° | 61.6° |
| H9A | C9 | C10 | H10A | 44.8° | 178.4° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.7° | 0.0° |
| H16 | C16 | C17 | H17 | 1.1° | 0.1° |
