A1B8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C12 | sing | 1.89Å | 1.91Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | C14 | sing | 1.39Å | 1.38Å | |
| N3 | C15 | sing | 1.35Å | 1.37Å | |
| C14 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.24Å | |
| C15 | N4 | sing | 1.35Å | 1.36Å | |
| C16 | N4 | sing | 1.39Å | 1.38Å | |
| C16 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.48Å | 1.47Å | |
| C9 | N2 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C12 | C13 | 118.5° | 119.8° |
| BR1 | C12 | C11 | 118.8° | 119.8° |
| C14 | C13 | C12 | 117.7° | 120.2° |
| C13 | C14 | N3 | 132.1° | 133.3° |
| C13 | C14 | C16 | 121.1° | 120.0° |
| C14 | C13 | H7 | 121.2° | 119.9° |
| C13 | C12 | C11 | 122.7° | 120.4° |
| C12 | C13 | H7 | 121.1° | 119.9° |
| C14 | N3 | C15 | 109.2° | 108.2° |
| N3 | C14 | C16 | 106.7° | 106.7° |
| C14 | N3 | H2 | 125.4° | 125.8° |
| N3 | C15 | O2 | 126.3° | 125.2° |
| N3 | C15 | N4 | 107.6° | 109.6° |
| C15 | N3 | H2 | 125.4° | 125.9° |
| C14 | C16 | N4 | 107.1° | 106.9° |
| C14 | C16 | C10 | 120.8° | 119.8° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C12 | C11 | H13 | 119.7° | 119.9° |
| O2 | C15 | N4 | 126.1° | 125.1° |
| C15 | N4 | C16 | 109.4° | 108.4° |
| C15 | N4 | H14 | 125.3° | 125.8° |
| N4 | C16 | C10 | 132.1° | 133.3° |
| C16 | N4 | H14 | 125.3° | 125.8° |
| C16 | C10 | C11 | 117.1° | 119.5° |
| C16 | C10 | C1 | 119.1° | 120.3° |
| C11 | C10 | C1 | 123.7° | 120.2° |
| C10 | C11 | H13 | 119.8° | 119.9° |
| C10 | C1 | O1 | 119.0° | 120.0° |
| C10 | C1 | N1 | 118.1° | 120.0° |
| O1 | C1 | N1 | 122.9° | 120.0° |
| C1 | N1 | C2 | 125.3° | 120.0° |
| C1 | N1 | H1 | 117.4° | 120.0° |
| N1 | C2 | C3 | 119.1° | 120.0° |
| N1 | C2 | C7 | 120.2° | 120.1° |
| C2 | N1 | H1 | 117.4° | 120.0° |
| C3 | C2 | C7 | 120.5° | 119.9° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | C3 | H8 | 119.7° | 120.0° |
| C2 | C7 | C6 | 118.2° | 120.0° |
| C2 | C7 | H4 | 120.9° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.1° |
| C3 | C4 | H3 | 120.6° | 119.9° |
| C4 | C3 | H8 | 119.7° | 120.1° |
| C7 | C6 | C5 | 120.9° | 120.1° |
| C7 | C6 | C8 | 129.9° | 131.7° |
| C6 | C7 | H4 | 120.9° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C4 | C5 | C9 | 129.6° | 131.6° |
| C5 | C4 | H3 | 120.6° | 120.0° |
| C5 | C6 | C8 | 109.2° | 108.2° |
| C6 | C5 | C9 | 109.5° | 108.3° |
| C6 | C8 | N2 | 101.8° | 105.7° |
| C6 | C8 | H5 | 111.4° | 110.2° |
| C6 | C8 | H6 | 111.3° | 110.2° |
| C5 | C9 | N2 | 101.4° | 105.6° |
| C5 | C9 | H11 | 111.4° | 110.2° |
| C5 | C9 | H12 | 111.4° | 110.2° |
| C8 | N2 | C9 | 108.2° | 103.9° |
| N2 | C8 | H5 | 111.4° | 110.2° |
| N2 | C8 | H6 | 111.3° | 110.2° |
| C8 | N2 | H9 | 109.8° | 111.0° |
| C9 | N2 | H9 | 109.8° | 111.0° |
| N2 | C9 | H11 | 111.5° | 110.2° |
| N2 | C9 | H12 | 111.5° | 110.2° |
| H5 | C8 | H6 | 109.5° | 110.2° |
| H11 | C9 | H12 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C12 | C13 | C14 | 178.0° | 180.0° |
| BR1 | C12 | C13 | C11 | 179.8° | 180.0° |
| BR1 | C12 | C11 | C10 | 178.9° | 180.0° |
| BR1 | C12 | C13 | H7 | 2.0° | 0.0° |
| BR1 | C12 | C11 | H13 | 1.2° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | N3 | C16 | 178.2° | 179.9° |
| C13 | C14 | N3 | C15 | 177.3° | 180.0° |
| C14 | C13 | C12 | C11 | 2.2° | 0.0° |
| C13 | C14 | C16 | N4 | 176.8° | 180.0° |
| C13 | C14 | C16 | C10 | 1.0° | 0.1° |
| C13 | C14 | N3 | H2 | 2.7° | 0.3° |
| C12 | C13 | C14 | N3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 2.0° | 0.1° |
| C13 | C12 | C11 | C10 | 1.4° | 0.0° |
| C13 | C12 | C11 | H13 | 178.6° | 180.0° |
| C14 | N3 | C15 | H2 | 180.0° | 179.7° |
| C14 | N3 | C15 | O2 | 179.3° | 180.0° |
| C14 | N3 | C15 | N4 | 0.1° | 0.1° |
| N3 | C14 | C16 | N4 | 1.6° | 0.1° |
| N3 | C14 | C16 | C10 | 179.4° | 180.0° |
| N3 | C14 | C13 | H7 | 0.1° | 0.1° |
| C15 | N3 | C14 | C16 | 0.9° | 0.1° |
| N3 | C15 | O2 | N4 | 178.9° | 179.9° |
| N3 | C15 | N4 | C16 | 1.2° | 0.0° |
| N3 | C15 | N4 | H14 | 178.8° | 180.0° |
| C14 | C16 | N4 | C15 | 1.7° | 0.0° |
| C14 | C16 | N4 | C10 | 177.5° | 179.9° |
| C14 | C16 | C10 | C11 | 0.1° | 0.1° |
| C14 | C16 | C10 | C1 | 178.6° | 179.9° |
| C16 | C14 | N3 | H2 | 179.1° | 179.8° |
| C16 | C14 | C13 | H7 | 178.0° | 180.0° |
| C14 | C16 | N4 | H14 | 178.3° | 180.0° |
| C12 | C11 | C10 | C16 | 0.3° | 0.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C1 | 178.4° | 180.0° |
| C11 | C12 | C13 | H7 | 177.8° | 180.0° |
| O2 | C15 | N4 | C16 | 179.7° | 180.0° |
| O2 | C15 | N3 | H2 | 0.8° | 0.3° |
| O2 | C15 | N4 | H14 | 0.3° | 0.0° |
| C15 | N4 | C16 | H14 | 180.0° | 180.0° |
| C15 | N4 | C16 | C10 | 179.2° | 180.0° |
| N4 | C15 | N3 | H2 | 179.9° | 179.7° |
| N4 | C16 | C10 | C11 | 177.1° | 180.0° |
| N4 | C16 | C10 | C1 | 4.2° | 0.0° |
| C16 | C10 | C11 | C1 | 178.6° | 180.0° |
| C16 | C10 | C1 | O1 | 21.6° | 0.0° |
| C16 | C10 | C1 | N1 | 155.2° | 180.0° |
| C16 | C10 | C11 | H13 | 179.7° | 180.0° |
| C10 | C16 | N4 | H14 | 0.8° | 0.1° |
| C11 | C10 | C1 | O1 | 157.0° | 180.0° |
| C11 | C10 | C1 | N1 | 26.2° | 0.0° |
| C10 | C1 | O1 | N1 | 176.7° | 180.0° |
| C10 | C1 | N1 | C2 | 175.6° | 175.4° |
| C10 | C1 | N1 | H1 | 4.4° | 4.4° |
| C1 | C10 | C11 | H13 | 1.7° | 0.0° |
| O1 | C1 | N1 | C2 | 7.7° | 4.6° |
| O1 | C1 | N1 | H1 | 172.3° | 175.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 33.5° | 144.9° |
| C1 | N1 | C2 | C7 | 141.1° | 35.5° |
| N1 | C2 | C3 | C7 | 174.6° | 179.5° |
| N1 | C2 | C3 | C4 | 179.3° | 180.0° |
| N1 | C2 | C7 | C6 | 179.5° | 179.8° |
| N1 | C2 | C7 | H4 | 0.6° | 0.3° |
| N1 | C2 | C3 | H8 | 0.8° | 0.1° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 4.9° | 0.2° |
| C2 | C3 | C4 | C5 | 6.1° | 0.6° |
| C3 | C2 | N1 | H1 | 146.5° | 34.8° |
| C2 | C3 | C4 | H3 | 173.9° | 179.8° |
| C3 | C2 | C7 | H4 | 175.1° | 179.8° |
| C7 | C2 | C3 | C4 | 6.1° | 0.5° |
| C2 | C7 | C6 | H4 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 3.9° | 0.0° |
| C2 | C7 | C6 | C8 | 178.6° | 180.0° |
| C7 | C2 | N1 | H1 | 38.9° | 144.7° |
| C7 | C2 | C3 | H8 | 173.9° | 179.4° |
| C3 | C4 | C5 | H3 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 5.0° | 0.3° |
| C3 | C4 | C5 | C9 | 179.2° | 179.7° |
| C7 | C6 | C5 | C4 | 4.0° | 0.0° |
| C7 | C6 | C5 | C8 | 178.0° | 179.9° |
| C7 | C6 | C5 | C9 | 179.4° | 180.0° |
| C7 | C6 | C8 | N2 | 160.6° | 162.4° |
| C7 | C6 | C8 | H5 | 80.7° | 78.5° |
| C7 | C6 | C8 | H6 | 41.8° | 43.4° |
| C4 | C5 | C6 | C9 | 176.6° | 180.0° |
| C4 | C5 | C6 | C8 | 178.0° | 179.9° |
| C4 | C5 | C9 | N2 | 164.4° | 162.4° |
| C5 | C4 | C3 | H8 | 173.9° | 179.4° |
| C4 | C5 | C9 | H11 | 45.7° | 43.4° |
| C4 | C5 | C9 | H12 | 76.9° | 78.5° |
| C5 | C6 | C8 | N2 | 17.2° | 17.5° |
| C6 | C5 | C9 | N2 | 19.4° | 17.6° |
| C6 | C5 | C4 | H3 | 175.0° | 179.9° |
| C5 | C6 | C7 | H4 | 176.2° | 179.9° |
| C5 | C6 | C8 | H5 | 101.5° | 101.6° |
| C5 | C6 | C8 | H6 | 136.0° | 136.6° |
| C6 | C5 | C9 | H11 | 138.1° | 136.5° |
| C6 | C5 | C9 | H12 | 99.3° | 101.5° |
| C8 | C6 | C5 | C9 | 1.4° | 0.0° |
| C6 | C8 | N2 | H5 | 118.8° | 119.0° |
| C6 | C8 | N2 | H6 | 118.7° | 119.1° |
| C6 | C8 | N2 | C9 | 30.1° | 27.6° |
| C8 | C6 | C7 | H4 | 1.4° | 0.0° |
| C6 | C8 | H5 | H6 | 123.5° | 121.9° |
| C6 | C8 | N2 | H9 | 149.9° | 147.0° |
| C5 | C9 | N2 | C8 | 30.8° | 27.7° |
| C5 | C9 | N2 | H11 | 118.7° | 119.0° |
| C5 | C9 | N2 | H12 | 118.7° | 119.1° |
| C9 | C5 | C4 | H3 | 0.8° | 0.1° |
| C5 | C9 | N2 | H9 | 150.6° | 147.0° |
| C5 | C9 | H11 | H12 | 123.7° | 121.9° |
| C8 | N2 | C9 | H9 | 119.8° | 119.4° |
| N2 | C8 | H5 | H6 | 123.6° | 121.9° |
| C8 | N2 | C9 | H11 | 149.5° | 146.7° |
| C8 | N2 | C9 | H12 | 87.9° | 91.4° |
| C9 | N2 | C8 | H5 | 88.7° | 91.4° |
| C9 | N2 | C8 | H6 | 148.8° | 146.7° |
| N2 | C9 | H11 | H12 | 123.8° | 121.9° |
| H3 | C4 | C3 | H8 | 6.1° | 0.2° |
| H5 | C8 | N2 | H9 | 31.1° | 28.0° |
| H6 | C8 | N2 | H9 | 91.4° | 93.9° |
| H9 | N2 | C9 | H11 | 90.7° | 93.9° |
| H9 | N2 | C9 | H12 | 31.9° | 28.0° |
