BXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | N1 | sing | 1.40Å | 1.45Å | |
| N1 | C7 | sing | 1.35Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C15 | sing | 1.40Å | 1.44Å | |
| N2 | C14 | sing | 1.35Å | 1.44Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C14 | O2 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | N3 | sing | 1.40Å | 1.43Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.31Å | 1.50Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.2° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 121.0° | 120.0° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| C5 | N1 | C7 | 123.1° | 120.0° |
| C5 | N1 | HN1 | 118.5° | 120.1° |
| N1 | C5 | C4 | 120.0° | 120.1° |
| N1 | C5 | C6 | 121.4° | 120.0° |
| C7 | N1 | HN1 | 118.4° | 120.0° |
| N1 | C7 | O1 | 120.7° | 120.0° |
| N1 | C7 | C8 | 120.6° | 120.0° |
| O1 | C7 | C8 | 118.6° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C15 | N2 | C14 | 122.2° | 120.0° |
| C15 | N2 | HN2 | 118.9° | 120.1° |
| N2 | C15 | C16 | 119.9° | 120.1° |
| N2 | C15 | C20 | 120.7° | 120.1° |
| C14 | N2 | HN2 | 118.9° | 119.9° |
| N2 | C14 | O2 | 120.0° | 120.0° |
| N2 | C14 | C13 | 119.5° | 120.0° |
| O2 | C14 | C13 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C20 | N3 | HN3 | 109.5° | 120.0° |
| C20 | N3 | HN3A | 109.4° | 120.0° |
| N3 | C20 | C15 | 120.3° | 120.1° |
| N3 | C20 | C19 | 119.8° | 120.1° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | 118.6° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C7 | C8 | C9 | 117.7° | 109.5° |
| C7 | C8 | H8 | 106.8° | 109.4° |
| C7 | C8 | H8A | 106.8° | 109.5° |
| C9 | C8 | H8 | 106.8° | 109.5° |
| C9 | C8 | H8A | 106.8° | 109.5° |
| C8 | C9 | C10 | 118.4° | 120.0° |
| C8 | C9 | H9 | 120.8° | 120.0° |
| H8 | C8 | H8A | 112.0° | 109.4° |
| C10 | C9 | H9 | 120.8° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.0° |
| C9 | C10 | H10 | 120.4° | 120.0° |
| C11 | C10 | H10 | 120.4° | 120.1° |
| C10 | C11 | C12 | 118.4° | 109.4° |
| C10 | C11 | H11 | 106.6° | 109.5° |
| C10 | C11 | H11A | 106.6° | 109.5° |
| C12 | C11 | H11 | 106.6° | 109.4° |
| C12 | C11 | H11A | 106.6° | 109.5° |
| C11 | C12 | C13 | 118.7° | 109.4° |
| C11 | C12 | H12 | 106.5° | 109.5° |
| C11 | C12 | H12A | 106.5° | 109.5° |
| H11 | C11 | H11A | 112.2° | 109.5° |
| C13 | C12 | H12 | 106.5° | 109.5° |
| C13 | C12 | H12A | 106.5° | 109.4° |
| C12 | C13 | C14 | 118.5° | 109.4° |
| C12 | C13 | H13 | 106.6° | 109.5° |
| C12 | C13 | H13A | 106.6° | 109.5° |
| H12 | C12 | H12A | 112.3° | 109.5° |
| C14 | C13 | H13 | 106.5° | 109.4° |
| C14 | C13 | H13A | 106.6° | 109.4° |
| H13 | C13 | H13A | 112.2° | 109.5° |
| C16 | C15 | C20 | 119.4° | 119.8° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C15 | C20 | C19 | 120.0° | 119.8° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.2° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | C19 | 119.8° | 120.2° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C19 | C18 | H18 | 120.1° | 119.9° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C18 | C19 | H19 | 119.8° | 119.9° |
| C20 | C19 | H19 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | N1 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| H1 | C1 | C2 | C3 | 180.0° | 179.7° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C6 | C5 | 180.0° | 179.7° |
| H1 | C1 | C6 | H6 | 0.0° | 0.0° |
| C5 | N1 | C7 | HN1 | 180.0° | 179.9° |
| C5 | N1 | C7 | O1 | 4.5° | 4.8° |
| N1 | C5 | C4 | C3 | 179.4° | 180.0° |
| N1 | C5 | C4 | C6 | 179.2° | 180.0° |
| N1 | C5 | C4 | H4 | 0.5° | 0.0° |
| N1 | C5 | C6 | H6 | 0.7° | 0.3° |
| C5 | N1 | C7 | C8 | 176.3° | 175.3° |
| N1 | C7 | O1 | C8 | 179.3° | 180.0° |
| C7 | N1 | C5 | C4 | 165.2° | 35.0° |
| C7 | N1 | C5 | C6 | 15.6° | 145.0° |
| N1 | C7 | C8 | C9 | 142.5° | 180.0° |
| N1 | C7 | C8 | H8 | 22.5° | 60.0° |
| N1 | C7 | C8 | H8A | 97.4° | 60.0° |
| HN1 | N1 | C7 | O1 | 175.6° | 175.2° |
| HN1 | N1 | C5 | C4 | 14.8° | 144.9° |
| HN1 | N1 | C5 | C6 | 164.4° | 35.1° |
| HN1 | N1 | C7 | C8 | 3.7° | 4.8° |
| O1 | C7 | C8 | C9 | 38.2° | 0.0° |
| O1 | C7 | C8 | H8 | 158.2° | 120.0° |
| O1 | C7 | C8 | H8A | 81.8° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C15 | N2 | C14 | HN2 | 180.0° | 180.0° |
| C15 | N2 | C14 | O2 | 9.0° | 5.6° |
| N2 | C15 | C20 | N3 | 1.7° | 0.0° |
| C15 | N2 | C14 | C13 | 179.0° | 174.4° |
| N2 | C15 | C16 | C20 | 178.3° | 179.7° |
| N2 | C15 | C16 | C17 | 178.5° | 180.0° |
| N2 | C15 | C16 | H16 | 1.5° | 0.0° |
| N2 | C15 | C20 | C19 | 178.7° | 179.7° |
| N2 | C14 | O2 | C13 | 172.0° | 180.0° |
| N2 | C14 | C13 | C12 | 29.6° | 180.0° |
| N2 | C14 | C13 | H13 | 90.4° | 60.0° |
| N2 | C14 | C13 | H13A | 149.6° | 60.0° |
| C14 | N2 | C15 | C16 | 73.5° | 24.8° |
| C14 | N2 | C15 | C20 | 108.2° | 154.9° |
| HN2 | N2 | C14 | O2 | 171.0° | 174.4° |
| HN2 | N2 | C14 | C13 | 1.0° | 5.6° |
| HN2 | N2 | C15 | C16 | 106.5° | 155.2° |
| HN2 | N2 | C15 | C20 | 71.8° | 25.1° |
| O2 | C14 | C13 | C12 | 158.4° | 0.0° |
| O2 | C14 | C13 | H13 | 81.5° | 120.0° |
| O2 | C14 | C13 | H13A | 38.4° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C20 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N3 | C20 | C15 | C16 | 179.9° | 179.7° |
| N3 | C20 | C15 | C19 | 179.5° | 179.7° |
| N3 | C20 | C19 | C18 | 179.9° | 179.7° |
| N3 | C20 | C19 | H19 | 0.2° | 0.0° |
| HN3 | N3 | C20 | C15 | 180.0° | 0.1° |
| HN3 | N3 | C20 | C19 | 0.5° | 179.7° |
| HN3A | N3 | C20 | C15 | 60.0° | 180.0° |
| HN3A | N3 | C20 | C19 | 120.5° | 0.3° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 116.6° | 120.0° |
| C7 | C8 | C9 | C10 | 41.9° | 125.0° |
| C7 | C8 | C9 | H9 | 138.1° | 55.0° |
| C9 | C8 | H8 | H8A | 116.6° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 166.6° | 180.0° |
| C8 | C9 | C10 | H10 | 13.4° | 0.1° |
| H8 | C8 | C9 | C10 | 78.1° | 5.0° |
| H8 | C8 | C9 | H9 | 101.9° | 175.0° |
| H8A | C8 | C9 | C10 | 161.9° | 115.0° |
| H8A | C8 | C9 | H9 | 18.1° | 65.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 132.5° | 125.0° |
| C9 | C10 | C11 | H11 | 12.5° | 115.0° |
| C9 | C10 | C11 | H11A | 107.5° | 5.0° |
| H9 | C9 | C10 | C11 | 13.4° | 0.0° |
| H9 | C9 | C10 | H10 | 166.6° | 179.9° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 116.3° | 120.0° |
| C10 | C11 | C12 | C13 | 163.8° | 179.9° |
| C10 | C11 | C12 | H12 | 43.8° | 60.1° |
| C10 | C11 | C12 | H12A | 76.2° | 60.0° |
| H10 | C10 | C11 | C12 | 47.5° | 55.0° |
| H10 | C10 | C11 | H11 | 167.5° | 64.9° |
| H10 | C10 | C11 | H11A | 72.6° | 175.1° |
| C12 | C11 | H11 | H11A | 116.3° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 116.2° | 120.1° |
| C11 | C12 | C13 | C14 | 146.7° | 180.0° |
| C11 | C12 | C13 | H13 | 26.7° | 60.0° |
| C11 | C12 | C13 | H13A | 93.3° | 60.0° |
| H11 | C11 | C12 | C13 | 76.2° | 60.0° |
| H11 | C11 | C12 | H12 | 163.8° | 180.0° |
| H11 | C11 | C12 | H12A | 43.8° | 59.9° |
| H11A | C11 | C12 | C13 | 43.7° | 60.0° |
| H11A | C11 | C12 | H12 | 76.3° | 60.0° |
| H11A | C11 | C12 | H12A | 163.7° | 179.9° |
| C13 | C12 | H12 | H12A | 116.2° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 116.3° | 120.0° |
| H12 | C12 | C13 | C14 | 93.3° | 60.0° |
| H12 | C12 | C13 | H13 | 146.7° | 180.0° |
| H12 | C12 | C13 | H13A | 26.7° | 59.9° |
| H12A | C12 | C13 | C14 | 26.7° | 60.0° |
| H12A | C12 | C13 | H13 | 93.3° | 59.9° |
| H12A | C12 | C13 | H13A | 146.7° | 180.0° |
| C14 | C13 | H13 | H13A | 116.3° | 120.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.6° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C20 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C20 | C19 | C18 | 0.3° | 0.6° |
| C15 | C20 | C19 | H19 | 179.7° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| H16 | C16 | C17 | C18 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.7° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| H18 | C18 | C19 | C20 | 179.9° | 179.7° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
