A1B8O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C14 | sing | 1.74Å | 1.75Å | |
| C16 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| N4 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.46Å | 1.42Å | Aromatic |
| C18 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C12 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.51Å | 1.55Å | |
| C3 | N2 | sing | 1.47Å | 1.45Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N2 | C4 | sing | 1.40Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.47Å | |
| C7 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | O2 | doub | 1.21Å | 1.20Å | |
| C10 | O3 | sing | 1.34Å | 1.36Å | |
| C11 | O3 | sing | 1.45Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N3 | N4 | 111.1° | 109.0° |
| N3 | C16 | C15 | 130.6° | 133.8° |
| N3 | C16 | C18 | 107.0° | 106.8° |
| C16 | N3 | H2 | 124.4° | 125.4° |
| N3 | N4 | C17 | 106.7° | 110.1° |
| N4 | N3 | H2 | 124.5° | 125.5° |
| C16 | C15 | C14 | 117.0° | 119.7° |
| C15 | C16 | C18 | 122.4° | 119.5° |
| C16 | C15 | H6 | 121.5° | 120.2° |
| C15 | C14 | CL1 | 118.0° | 119.7° |
| C15 | C14 | C13 | 122.3° | 120.6° |
| C14 | C15 | H6 | 121.5° | 120.1° |
| CL1 | C14 | C13 | 119.7° | 119.7° |
| C16 | C18 | C17 | 104.5° | 106.3° |
| C16 | C18 | C12 | 119.7° | 119.8° |
| N4 | C17 | C18 | 110.7° | 107.8° |
| N4 | C17 | H7 | 124.6° | 126.0° |
| C14 | C13 | C12 | 120.8° | 120.6° |
| C14 | C13 | H5 | 119.6° | 119.7° |
| C17 | C18 | C12 | 135.8° | 133.9° |
| C18 | C17 | H7 | 124.6° | 126.2° |
| C18 | C12 | C13 | 117.7° | 119.8° |
| C18 | C12 | C3 | 120.5° | 120.1° |
| C13 | C12 | C3 | 121.8° | 120.1° |
| C12 | C13 | H5 | 119.6° | 119.7° |
| C12 | C3 | C2 | 112.0° | 109.5° |
| C12 | C3 | N2 | 114.2° | 109.5° |
| C12 | C3 | H11 | 106.4° | 109.5° |
| C2 | C3 | N2 | 110.3° | 109.5° |
| C3 | C2 | O1 | 122.0° | 120.0° |
| C3 | C2 | N1 | 114.8° | 120.0° |
| C2 | C3 | H11 | 106.2° | 109.5° |
| C3 | N2 | C4 | 119.0° | 120.0° |
| N2 | C3 | H11 | 107.3° | 109.4° |
| C3 | N2 | H12 | 107.0° | 120.0° |
| O1 | C2 | N1 | 123.2° | 120.0° |
| C2 | N1 | C1 | 122.4° | 120.0° |
| C2 | N1 | H1 | 118.8° | 120.0° |
| C1 | N1 | H1 | 118.8° | 120.0° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C1 | H10 | 109.4° | 109.5° |
| N2 | C4 | C5 | 119.2° | 119.9° |
| N2 | C4 | C9 | 119.6° | 119.9° |
| C4 | N2 | H12 | 107.0° | 120.0° |
| C5 | C4 | C9 | 120.8° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H3 | 120.0° | 119.9° |
| C4 | C9 | C8 | 117.6° | 119.8° |
| C4 | C9 | H13 | 121.2° | 120.2° |
| C5 | C6 | C7 | 119.1° | 120.1° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C9 | C8 | C7 | 121.5° | 119.5° |
| C9 | C8 | C10 | 130.1° | 132.5° |
| C8 | C9 | H13 | 121.2° | 120.1° |
| C6 | C7 | C8 | 120.7° | 120.4° |
| C6 | C7 | C11 | 131.1° | 133.3° |
| C7 | C6 | H4 | 120.5° | 119.9° |
| C7 | C8 | C10 | 108.4° | 108.0° |
| C8 | C7 | C11 | 108.2° | 106.3° |
| C8 | C10 | O2 | 130.9° | 124.9° |
| C8 | C10 | O3 | 108.1° | 110.2° |
| C7 | C11 | O3 | 104.3° | 106.4° |
| C7 | C11 | H14 | 110.8° | 110.0° |
| C7 | C11 | H15 | 110.8° | 110.0° |
| O2 | C10 | O3 | 121.0° | 124.9° |
| C10 | O3 | C11 | 110.4° | 109.1° |
| O3 | C11 | H14 | 110.7° | 110.1° |
| O3 | C11 | H15 | 110.7° | 110.1° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N3 | N4 | H2 | 180.0° | 179.7° |
| N3 | C16 | C15 | C18 | 179.8° | 179.9° |
| N3 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | N3 | N4 | C17 | 0.6° | 0.0° |
| N3 | C16 | C18 | C17 | 0.3° | 0.0° |
| N3 | C16 | C18 | C12 | 179.7° | 180.0° |
| N3 | C16 | C15 | H6 | 0.1° | 0.0° |
| N4 | N3 | C16 | C15 | 179.7° | 179.9° |
| N4 | N3 | C16 | C18 | 0.2° | 0.0° |
| N3 | N4 | C17 | C18 | 0.7° | 0.0° |
| N3 | N4 | C17 | H7 | 179.3° | 180.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | CL1 | 179.2° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C18 | C17 | 179.9° | 179.9° |
| C15 | C16 | C18 | C12 | 0.5° | 0.0° |
| C15 | C16 | N3 | H2 | 0.3° | 0.3° |
| C15 | C14 | CL1 | C13 | 178.9° | 180.0° |
| C14 | C15 | C16 | C18 | 0.3° | 0.0° |
| C15 | C14 | C13 | C12 | 0.8° | 0.1° |
| C15 | C14 | C13 | H5 | 179.2° | 180.0° |
| CL1 | C14 | C13 | C12 | 179.6° | 179.9° |
| CL1 | C14 | C13 | H5 | 0.4° | 0.0° |
| CL1 | C14 | C15 | H6 | 0.8° | 0.0° |
| C16 | C18 | C17 | N4 | 0.6° | 0.0° |
| C16 | C18 | C17 | C12 | 179.3° | 179.9° |
| C16 | C18 | C12 | C13 | 0.0° | 0.0° |
| C16 | C18 | C12 | C3 | 178.8° | 180.0° |
| C18 | C16 | N3 | H2 | 179.8° | 179.7° |
| C18 | C16 | C15 | H6 | 179.7° | 179.9° |
| C16 | C18 | C17 | H7 | 179.4° | 180.0° |
| N4 | C17 | C18 | H7 | 180.0° | 179.9° |
| N4 | C17 | C18 | C12 | 179.9° | 180.0° |
| C17 | N4 | N3 | H2 | 179.4° | 179.6° |
| C14 | C13 | C12 | C18 | 0.5° | 0.1° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C3 | 179.3° | 180.0° |
| C13 | C14 | C15 | H6 | 179.7° | 180.0° |
| C17 | C18 | C12 | C13 | 179.2° | 180.0° |
| C17 | C18 | C12 | C3 | 0.4° | 0.0° |
| C18 | C12 | C13 | C3 | 178.8° | 180.0° |
| C18 | C12 | C3 | C2 | 76.2° | 88.1° |
| C18 | C12 | C3 | N2 | 157.5° | 151.9° |
| C18 | C12 | C13 | H5 | 179.4° | 180.0° |
| C12 | C18 | C17 | H7 | 0.1° | 0.1° |
| C18 | C12 | C3 | H11 | 39.4° | 31.9° |
| C13 | C12 | C3 | C2 | 102.6° | 91.9° |
| C13 | C12 | C3 | N2 | 23.7° | 28.0° |
| C13 | C12 | C3 | H11 | 141.8° | 148.0° |
| C12 | C3 | C2 | N2 | 128.4° | 120.0° |
| C12 | C3 | C2 | H11 | 115.7° | 120.1° |
| C12 | C3 | N2 | H11 | 117.6° | 120.0° |
| C12 | C3 | C2 | O1 | 67.5° | 120.0° |
| C12 | C3 | C2 | N1 | 111.6° | 60.0° |
| C12 | C3 | N2 | C4 | 165.2° | 154.2° |
| C3 | C12 | C13 | H5 | 0.6° | 0.0° |
| C12 | C3 | N2 | H12 | 43.8° | 25.8° |
| C2 | C3 | N2 | H11 | 115.2° | 120.0° |
| C3 | C2 | O1 | N1 | 179.1° | 179.9° |
| C3 | C2 | N1 | C1 | 159.3° | 179.7° |
| C2 | C3 | N2 | C4 | 67.6° | 85.8° |
| C3 | C2 | N1 | H1 | 20.7° | 0.0° |
| C2 | C3 | N2 | H12 | 171.0° | 94.2° |
| N2 | C3 | C2 | O1 | 60.9° | 0.0° |
| N2 | C3 | C2 | N1 | 120.0° | 180.0° |
| C3 | N2 | C4 | H12 | 121.4° | 180.0° |
| C3 | N2 | C4 | C5 | 67.8° | 0.0° |
| C3 | N2 | C4 | C9 | 104.5° | 179.7° |
| O1 | C2 | N1 | C1 | 19.8° | 0.3° |
| O1 | C2 | N1 | H1 | 160.2° | 179.9° |
| O1 | C2 | C3 | H11 | 176.8° | 119.9° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| C2 | N1 | C1 | H8 | 180.0° | 59.7° |
| C2 | N1 | C1 | H9 | 60.0° | 60.3° |
| C2 | N1 | C1 | H10 | 60.0° | 179.7° |
| N1 | C2 | C3 | H11 | 4.1° | 60.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H10 | 120.0° | 120.0° |
| N1 | C1 | H9 | H10 | 120.0° | 120.0° |
| N2 | C4 | C5 | C9 | 172.2° | 179.7° |
| N2 | C4 | C5 | C6 | 178.2° | 179.7° |
| N2 | C4 | C9 | C8 | 177.5° | 179.7° |
| N2 | C4 | C5 | H3 | 1.7° | 0.2° |
| C4 | N2 | C3 | H11 | 47.6° | 34.2° |
| N2 | C4 | C9 | H13 | 2.5° | 0.3° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 5.3° | 0.0° |
| C4 | C5 | C6 | C7 | 2.8° | 0.1° |
| C4 | C5 | C6 | H4 | 177.2° | 179.9° |
| C5 | C4 | N2 | H12 | 53.6° | 180.0° |
| C5 | C4 | C9 | H13 | 174.7° | 180.0° |
| C9 | C4 | C5 | C6 | 6.0° | 0.0° |
| C4 | C9 | C8 | H13 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 1.6° | 0.0° |
| C4 | C9 | C8 | C10 | 178.0° | 179.9° |
| C9 | C4 | C5 | H3 | 174.0° | 179.9° |
| C9 | C4 | N2 | H12 | 134.1° | 0.3° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.9° | 0.1° |
| C5 | C6 | C7 | C11 | 178.7° | 180.0° |
| C9 | C8 | C7 | C6 | 1.5° | 0.0° |
| C9 | C8 | C7 | C10 | 179.6° | 179.9° |
| C9 | C8 | C7 | C11 | 179.8° | 179.9° |
| C9 | C8 | C10 | O2 | 4.4° | 0.2° |
| C9 | C8 | C10 | O3 | 175.1° | 179.9° |
| C6 | C7 | C8 | C11 | 178.3° | 179.9° |
| C6 | C7 | C8 | C10 | 178.9° | 179.9° |
| C6 | C7 | C11 | O3 | 176.9° | 179.9° |
| C7 | C6 | C5 | H3 | 177.1° | 179.9° |
| C6 | C7 | C11 | H14 | 63.9° | 60.9° |
| C6 | C7 | C11 | H15 | 57.7° | 60.7° |
| C7 | C8 | C10 | O2 | 176.0° | 179.9° |
| C7 | C8 | C10 | O3 | 4.5° | 0.1° |
| C8 | C7 | C11 | O3 | 5.0° | 0.0° |
| C8 | C7 | C6 | H4 | 179.1° | 179.9° |
| C7 | C8 | C9 | H13 | 178.4° | 180.0° |
| C8 | C7 | C11 | H14 | 114.1° | 119.2° |
| C8 | C7 | C11 | H15 | 124.2° | 119.3° |
| C10 | C8 | C7 | C11 | 0.6° | 0.0° |
| C8 | C10 | O2 | O3 | 179.4° | 179.8° |
| C8 | C10 | O3 | C11 | 7.9° | 0.1° |
| C10 | C8 | C9 | H13 | 2.0° | 0.1° |
| C7 | C11 | O3 | C10 | 8.0° | 0.0° |
| C7 | C11 | O3 | H14 | 119.2° | 119.2° |
| C7 | C11 | O3 | H15 | 119.2° | 119.2° |
| C11 | C7 | C6 | H4 | 1.2° | 0.2° |
| C7 | C11 | H14 | H15 | 122.4° | 121.4° |
| O2 | C10 | O3 | C11 | 172.6° | 179.9° |
| C10 | O3 | C11 | H14 | 111.2° | 119.2° |
| C10 | O3 | C11 | H15 | 127.2° | 119.2° |
| O3 | C11 | H14 | H15 | 122.4° | 121.6° |
| H1 | N1 | C1 | H8 | 0.0° | 119.9° |
| H1 | N1 | C1 | H9 | 120.0° | 120.1° |
| H1 | N1 | C1 | H10 | 120.0° | 0.1° |
| H3 | C5 | C6 | H4 | 2.8° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | N2 | H12 | 73.8° | 145.8° |
