BHR
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 | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.36Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| N8 | C19 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | C21 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | 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 | 1.23Å | |
| C20 | O21 | sing | 1.34Å | 1.24Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O22 | doub | 1.21Å | 1.25Å | |
| 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 | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| 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 | 118.9° | 120.0° |
| C2 | C1 | C7 | 114.7° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.2° |
| C1 | C2 | H2 | 119.5° | 119.9° |
| C6 | C1 | C7 | 126.3° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C1 | C6 | O6 | 119.8° | 120.1° |
| C1 | C7 | N8 | 114.0° | 109.4° |
| C1 | C7 | H7 | 108.0° | 109.4° |
| C1 | C7 | H7A | 108.0° | 109.4° |
| C2 | C3 | C4 | 119.7° | 120.2° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | O5 | 118.6° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| O5 | C5 | C6 | 121.7° | 120.1° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C5 | C6 | O6 | 119.9° | 120.1° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C7 | N8 | C9 | 104.5° | 111.0° |
| C7 | N8 | C19 | 107.3° | 111.0° |
| N8 | C7 | H7 | 108.0° | 109.5° |
| N8 | C7 | H7A | 108.0° | 109.5° |
| C9 | N8 | C19 | 107.1° | 111.0° |
| N8 | C9 | C10 | 112.4° | 109.5° |
| N8 | C9 | H9 | 108.5° | 109.5° |
| N8 | C9 | H9A | 108.5° | 109.5° |
| N8 | C19 | C20 | 109.8° | 109.5° |
| N8 | C19 | H19 | 109.4° | 109.5° |
| N8 | C19 | H19A | 109.4° | 109.5° |
| C9 | C10 | N11 | 112.3° | 109.4° |
| C10 | C9 | H9 | 108.5° | 109.5° |
| C10 | C9 | H9A | 108.5° | 109.4° |
| C9 | C10 | H10 | 108.5° | 109.5° |
| C9 | C10 | H10A | 108.5° | 109.5° |
| C10 | N11 | C12 | 106.2° | 111.0° |
| C10 | N11 | C21 | 108.4° | 111.0° |
| N11 | C10 | H10 | 108.5° | 109.5° |
| N11 | C10 | H10A | 108.6° | 109.5° |
| C12 | N11 | C21 | 108.6° | 111.0° |
| N11 | C12 | C13 | 111.4° | 109.5° |
| N11 | C12 | H12 | 108.8° | 109.5° |
| N11 | C12 | H12A | 108.8° | 109.5° |
| N11 | C21 | C22 | 111.4° | 109.5° |
| N11 | C21 | H21 | 108.8° | 109.5° |
| N11 | C21 | H21A | 108.8° | 109.5° |
| C12 | C13 | C14 | 116.7° | 120.0° |
| C12 | C13 | C18 | 124.8° | 120.1° |
| C13 | C12 | H12 | 108.8° | 109.4° |
| C13 | C12 | H12A | 108.8° | 109.5° |
| C14 | C13 | C18 | 118.5° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C13 | C18 | C17 | 121.4° | 119.9° |
| C13 | C18 | O18 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.5° | 119.9° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C17 | C18 | O18 | 118.9° | 120.0° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C18 | O18 | HO18 | 109.5° | 114.0° |
| C19 | C20 | O20 | 115.6° | 120.0° |
| C19 | C20 | O21 | 118.2° | 120.0° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C20 | C19 | H19A | 109.4° | 109.5° |
| O20 | C20 | O21 | 126.2° | 120.0° |
| C20 | O21 | HO21 | 109.5° | 117.0° |
| C21 | C22 | O22 | 116.0° | 120.0° |
| C21 | C22 | O23 | 119.0° | 120.0° |
| C22 | C21 | H21 | 108.8° | 109.4° |
| C22 | C21 | H21A | 108.8° | 109.5° |
| O22 | C22 | O23 | 125.0° | 120.0° |
| C22 | O23 | HO23 | 109.5° | 117.0° |
| H7 | C7 | H7A | 110.9° | 109.6° |
| H9 | C9 | H9A | 110.4° | 109.5° |
| H10 | C10 | H10A | 110.4° | 109.4° |
| H12 | C12 | H12A | 110.1° | 109.5° |
| H19 | C19 | H19A | 109.6° | 109.4° |
| H21 | C21 | H21A | 110.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.7° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | O6 | 179.5° | 180.0° |
| C2 | C1 | C7 | N8 | 143.5° | 95.6° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C7 | H7 | 96.5° | 24.3° |
| C2 | C1 | C7 | H7A | 23.5° | 144.4° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | O5 | 180.0° | 180.0° |
| C1 | C6 | C5 | O6 | 179.8° | 180.0° |
| C6 | C1 | C7 | N8 | 36.8° | 84.2° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 90.0° |
| C6 | C1 | C7 | H7 | 83.2° | 155.9° |
| C6 | C1 | C7 | H7A | 156.8° | 35.8° |
| C7 | C1 | C2 | C3 | 179.0° | 179.7° |
| C7 | C1 | C6 | C5 | 179.3° | 179.8° |
| C7 | C1 | C6 | O6 | 0.9° | 0.2° |
| C1 | C7 | N8 | H7 | 120.0° | 119.9° |
| C1 | C7 | N8 | H7A | 120.0° | 119.9° |
| C1 | C7 | N8 | C9 | 171.9° | 163.3° |
| C1 | C7 | N8 | C19 | 74.6° | 72.8° |
| C7 | C1 | C2 | H2 | 1.0° | 0.2° |
| C1 | C7 | H7 | H7A | 118.1° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C4 | C5 | O5 | C6 | 179.8° | 179.9° |
| C4 | C5 | C6 | O6 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | O5 | HO5 | 180.0° | 90.0° |
| O5 | C5 | C6 | O6 | 0.2° | 0.0° |
| O5 | C5 | C4 | H4 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C6 | C5 | O5 | HO5 | 0.2° | 90.0° |
| C5 | C6 | O6 | HO6 | 0.2° | 90.0° |
| C7 | N8 | C9 | C19 | 113.6° | 123.9° |
| C7 | N8 | C9 | C10 | 160.1° | 164.2° |
| C7 | N8 | C19 | C20 | 144.4° | 64.2° |
| N8 | C7 | H7 | H7A | 118.2° | 120.1° |
| C7 | N8 | C9 | H9 | 40.1° | 44.2° |
| C7 | N8 | C9 | H9A | 79.9° | 75.8° |
| C7 | N8 | C19 | H19 | 95.6° | 55.8° |
| C7 | N8 | C19 | H19A | 24.4° | 175.8° |
| N8 | C9 | C10 | H9 | 120.0° | 120.0° |
| N8 | C9 | C10 | H9A | 120.0° | 120.0° |
| N8 | C9 | C10 | N11 | 47.1° | 178.4° |
| C9 | N8 | C19 | C20 | 103.9° | 59.7° |
| C9 | N8 | C7 | H7 | 51.9° | 43.3° |
| C9 | N8 | C7 | H7A | 68.1° | 76.8° |
| N8 | C9 | H9 | H9A | 118.8° | 120.0° |
| N8 | C9 | C10 | H10 | 167.1° | 58.4° |
| N8 | C9 | C10 | H10A | 72.9° | 61.6° |
| C9 | N8 | C19 | H19 | 16.1° | 179.7° |
| C9 | N8 | C19 | H19A | 136.1° | 60.3° |
| C19 | N8 | C9 | C10 | 86.3° | 71.9° |
| N8 | C19 | C20 | H19 | 120.0° | 120.0° |
| N8 | C19 | C20 | H19A | 120.0° | 120.0° |
| N8 | C19 | C20 | O20 | 167.0° | 4.6° |
| N8 | C19 | C20 | O21 | 13.4° | 175.4° |
| C19 | N8 | C7 | H7 | 165.4° | 167.3° |
| C19 | N8 | C7 | H7A | 45.4° | 47.2° |
| C19 | N8 | C9 | H9 | 153.7° | 168.1° |
| C19 | N8 | C9 | H9A | 33.7° | 48.1° |
| N8 | C19 | H19 | H19A | 119.9° | 120.0° |
| C9 | C10 | N11 | H10 | 120.0° | 120.0° |
| C9 | C10 | N11 | H10A | 120.0° | 120.0° |
| C9 | C10 | N11 | C12 | 157.3° | 170.0° |
| C9 | C10 | N11 | C21 | 86.2° | 66.1° |
| C10 | C9 | H9 | H9A | 118.8° | 120.0° |
| C9 | C10 | H10 | H10A | 118.8° | 120.0° |
| C10 | N11 | C12 | C21 | 116.4° | 124.0° |
| C10 | N11 | C12 | C13 | 166.3° | 69.2° |
| C10 | N11 | C21 | C22 | 104.3° | 163.6° |
| N11 | C10 | C9 | H9 | 72.9° | 61.6° |
| N11 | C10 | C9 | H9A | 167.1° | 58.4° |
| N11 | C10 | H10 | H10A | 118.9° | 120.0° |
| C10 | N11 | C12 | H12 | 73.7° | 170.8° |
| C10 | N11 | C12 | H12A | 46.4° | 50.8° |
| C10 | N11 | C21 | H21 | 15.7° | 43.7° |
| C10 | N11 | C21 | H21A | 135.7° | 76.3° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 150.9° | 106.2° |
| N11 | C12 | C13 | C18 | 28.3° | 73.5° |
| C12 | N11 | C21 | C22 | 140.7° | 72.4° |
| C12 | N11 | C10 | H10 | 82.7° | 70.0° |
| C12 | N11 | C10 | H10A | 37.3° | 50.0° |
| N11 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | N11 | C21 | H21 | 99.3° | 167.6° |
| C12 | N11 | C21 | H21A | 20.7° | 47.7° |
| C21 | N11 | C12 | C13 | 77.3° | 166.8° |
| N11 | C21 | C22 | H21 | 120.0° | 120.0° |
| N11 | C21 | C22 | H21A | 120.0° | 120.1° |
| N11 | C21 | C22 | O22 | 170.5° | 5.7° |
| N11 | C21 | C22 | O23 | 8.8° | 174.3° |
| C21 | N11 | C10 | H10 | 33.8° | 53.9° |
| C21 | N11 | C10 | H10A | 153.8° | 173.9° |
| C21 | N11 | C12 | H12 | 42.7° | 46.8° |
| C21 | N11 | C12 | H12A | 162.7° | 73.2° |
| N11 | C21 | H21 | H21A | 119.2° | 120.0° |
| C12 | C13 | C14 | C18 | 179.3° | 179.8° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C18 | C17 | 179.6° | 179.7° |
| C12 | C13 | C18 | O18 | 0.4° | 0.1° |
| C13 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | C13 | C14 | H14 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C17 | 0.3° | 0.5° |
| C14 | C13 | C18 | O18 | 178.8° | 179.7° |
| C14 | C13 | C12 | H12 | 30.9° | 133.8° |
| C14 | C13 | C12 | H12A | 89.1° | 13.8° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C18 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C18 | C17 | C16 | 0.0° | 0.5° |
| C13 | C18 | C17 | O18 | 179.2° | 179.8° |
| C18 | C13 | C12 | H12 | 148.3° | 46.5° |
| C18 | C13 | C12 | H12A | 91.7° | 166.5° |
| C18 | C13 | C14 | H14 | 179.5° | 179.8° |
| C13 | C18 | C17 | H17 | 180.0° | 179.7° |
| C13 | C18 | O18 | HO18 | 180.0° | 90.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | O18 | 179.1° | 179.7° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 179.7° |
| C17 | C18 | O18 | HO18 | 0.8° | 89.8° |
| O18 | C18 | C17 | H17 | 0.9° | 0.1° |
| C19 | C20 | O20 | O21 | 179.6° | 180.0° |
| C20 | C19 | H19 | H19A | 119.9° | 120.0° |
| C19 | C20 | O21 | HO21 | 179.6° | 180.0° |
| O20 | C20 | C19 | H19 | 47.0° | 115.5° |
| O20 | C20 | C19 | H19A | 73.0° | 124.6° |
| O20 | C20 | O21 | HO21 | 0.0° | 0.0° |
| O21 | C20 | C19 | H19 | 133.4° | 64.6° |
| O21 | C20 | C19 | H19A | 106.6° | 55.4° |
| C21 | C22 | O22 | O23 | 179.2° | 180.0° |
| C22 | C21 | H21 | H21A | 119.2° | 119.9° |
| C21 | C22 | O23 | HO23 | 179.2° | 180.0° |
| O22 | C22 | C21 | H21 | 50.5° | 114.3° |
| O22 | C22 | C21 | H21A | 69.5° | 125.8° |
| O22 | C22 | O23 | HO23 | 0.0° | 0.0° |
| O23 | C22 | C21 | H21 | 128.8° | 65.7° |
| O23 | C22 | C21 | H21A | 111.2° | 54.2° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 47.1° | 178.4° |
| H9 | C9 | C10 | H10A | 167.1° | 58.4° |
| H9A | C9 | C10 | H10 | 72.9° | 61.6° |
| H9A | C9 | C10 | H10A | 47.1° | 178.5° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
