A1B8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.43Å | |
| C15 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C1 | sing | 1.48Å | 1.50Å | |
| N4 | C17 | sing | 1.34Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | 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 | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C12 | C13 | 119.1° | 119.8° |
| CL1 | C12 | C11 | 119.8° | 119.9° |
| C14 | C13 | C12 | 119.4° | 120.4° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H6 | 120.3° | 119.8° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C12 | C11 | 121.1° | 120.3° |
| C12 | C13 | H6 | 120.3° | 119.8° |
| C14 | C15 | N3 | 117.8° | 120.2° |
| C14 | C15 | C10 | 120.6° | 119.7° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| C12 | C11 | C10 | 120.4° | 119.9° |
| C12 | C11 | H13 | 119.8° | 120.0° |
| N3 | C15 | C10 | 121.5° | 120.2° |
| C15 | N3 | C18 | 127.0° | 126.5° |
| C15 | N3 | C16 | 126.9° | 126.5° |
| C15 | C10 | C11 | 118.4° | 119.7° |
| C15 | C10 | C1 | 122.0° | 120.2° |
| C11 | C10 | C1 | 119.6° | 120.2° |
| C10 | C11 | H13 | 119.8° | 120.1° |
| N3 | C18 | N4 | 112.1° | 108.5° |
| C18 | N3 | C16 | 105.9° | 107.0° |
| N3 | C18 | H16 | 123.9° | 125.7° |
| C18 | N4 | C17 | 105.0° | 109.4° |
| N4 | C18 | H16 | 124.0° | 125.8° |
| N3 | C16 | C17 | 106.5° | 106.9° |
| N3 | C16 | H15 | 126.8° | 126.6° |
| C10 | C1 | O1 | 120.0° | 120.1° |
| C10 | C1 | N1 | 117.6° | 120.0° |
| N4 | C17 | C16 | 110.5° | 108.2° |
| N4 | C17 | H7 | 124.8° | 125.9° |
| C16 | C17 | H7 | 124.7° | 125.9° |
| C17 | C16 | H15 | 126.7° | 126.5° |
| O1 | C1 | N1 | 122.4° | 119.9° |
| C1 | N1 | C2 | 125.9° | 120.0° |
| C1 | N1 | H1 | 117.1° | 120.0° |
| N1 | C2 | C7 | 119.4° | 120.1° |
| N1 | C2 | C3 | 120.3° | 120.1° |
| C2 | N1 | H1 | 117.0° | 120.0° |
| C7 | C2 | C3 | 120.1° | 119.8° |
| C2 | C7 | C6 | 118.6° | 120.0° |
| C2 | C7 | H3 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H8 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.1° |
| C7 | C6 | C8 | 129.7° | 131.7° |
| C6 | C7 | H3 | 120.7° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H2 | 120.5° | 120.0° |
| C4 | C3 | H8 | 119.7° | 120.0° |
| C5 | C6 | C8 | 109.5° | 108.2° |
| C6 | C5 | C4 | 120.7° | 120.1° |
| C6 | C5 | C9 | 109.6° | 108.3° |
| C6 | C8 | N2 | 101.9° | 105.6° |
| C6 | C8 | H4 | 111.3° | 110.3° |
| C6 | C8 | H5 | 111.3° | 110.2° |
| C4 | C5 | C9 | 129.7° | 131.7° |
| C5 | C4 | H2 | 120.5° | 119.9° |
| C5 | C9 | N2 | 101.7° | 105.7° |
| C5 | C9 | H11 | 111.4° | 110.2° |
| C5 | C9 | H12 | 111.4° | 110.2° |
| C8 | N2 | C9 | 109.0° | 103.9° |
| N2 | C8 | H4 | 111.3° | 110.2° |
| N2 | C8 | H5 | 111.3° | 110.2° |
| C8 | N2 | H9 | 109.6° | 111.0° |
| C9 | N2 | H9 | 109.6° | 111.0° |
| N2 | C9 | H11 | 111.4° | 110.2° |
| N2 | C9 | H12 | 111.4° | 110.2° |
| H4 | C8 | H5 | 109.5° | 110.3° |
| H11 | C9 | H12 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C12 | C13 | C14 | 178.3° | 180.0° |
| CL1 | C12 | C13 | C11 | 178.2° | 179.8° |
| CL1 | C12 | C11 | C10 | 178.3° | 179.8° |
| CL1 | C12 | C13 | H6 | 1.7° | 0.2° |
| CL1 | C12 | C11 | H13 | 1.6° | 0.3° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | C14 | C15 | N3 | 179.9° | 180.0° |
| C13 | C14 | C15 | C10 | 3.1° | 0.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 178.4° | 179.9° |
| C14 | C15 | N3 | C10 | 176.8° | 180.0° |
| C14 | C15 | C10 | C11 | 2.9° | 0.2° |
| C14 | C15 | N3 | C18 | 44.2° | 123.2° |
| C14 | C15 | N3 | C16 | 132.1° | 56.5° |
| C14 | C15 | C10 | C1 | 175.3° | 180.0° |
| C15 | C14 | C13 | H6 | 178.5° | 179.9° |
| C12 | C11 | C10 | C15 | 1.4° | 0.2° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C1 | 176.9° | 180.0° |
| C11 | C12 | C13 | H6 | 179.9° | 179.9° |
| N3 | C15 | C10 | C11 | 179.6° | 179.8° |
| C15 | N3 | C18 | C16 | 177.0° | 179.7° |
| C15 | N3 | C18 | N4 | 177.6° | 179.7° |
| N3 | C15 | C10 | C1 | 1.4° | 0.0° |
| C15 | N3 | C16 | C17 | 177.7° | 179.9° |
| N3 | C15 | C14 | H14 | 0.1° | 0.3° |
| C15 | N3 | C16 | H15 | 2.3° | 0.0° |
| C15 | N3 | C18 | H16 | 2.4° | 0.2° |
| C15 | C10 | C11 | C1 | 178.3° | 179.8° |
| C10 | C15 | N3 | C18 | 132.5° | 56.8° |
| C10 | C15 | N3 | C16 | 51.1° | 123.5° |
| C15 | C10 | C1 | O1 | 37.5° | 34.8° |
| C15 | C10 | C1 | N1 | 139.6° | 145.2° |
| C15 | C10 | C11 | H13 | 178.7° | 179.8° |
| C10 | C15 | C14 | H14 | 176.9° | 179.7° |
| C11 | C10 | C1 | O1 | 140.7° | 145.4° |
| C11 | C10 | C1 | N1 | 42.2° | 34.6° |
| N3 | C18 | N4 | H16 | 180.0° | 180.0° |
| N3 | C18 | N4 | C17 | 0.2° | 0.2° |
| C18 | N3 | C16 | C17 | 0.7° | 0.2° |
| C18 | N3 | C16 | H15 | 179.2° | 179.7° |
| N4 | C18 | N3 | C16 | 0.6° | 0.0° |
| C18 | N4 | C17 | C16 | 0.2° | 0.4° |
| C18 | N4 | C17 | H7 | 179.8° | 179.9° |
| N3 | C16 | C17 | N4 | 0.6° | 0.4° |
| N3 | C16 | C17 | H15 | 180.0° | 180.0° |
| N3 | C16 | C17 | H7 | 179.4° | 179.9° |
| C16 | N3 | C18 | H16 | 179.4° | 180.0° |
| C10 | C1 | O1 | N1 | 176.9° | 180.0° |
| C10 | C1 | N1 | C2 | 178.4° | 175.3° |
| C10 | C1 | N1 | H1 | 1.5° | 4.4° |
| C1 | C10 | C11 | H13 | 3.1° | 0.0° |
| N4 | C17 | C16 | H7 | 180.0° | 179.7° |
| N4 | C17 | C16 | H15 | 179.4° | 179.6° |
| C17 | N4 | C18 | H16 | 179.7° | 179.8° |
| O1 | C1 | N1 | C2 | 1.4° | 4.7° |
| O1 | C1 | N1 | H1 | 178.5° | 175.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C7 | 153.3° | 35.3° |
| C1 | N1 | C2 | C3 | 22.6° | 145.0° |
| N1 | C2 | C7 | C3 | 176.0° | 179.8° |
| N1 | C2 | C7 | C6 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 179.8° | 179.7° |
| N1 | C2 | C7 | H3 | 0.2° | 0.1° |
| N1 | C2 | C3 | H8 | 0.2° | 0.1° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 3.8° | 0.5° |
| C2 | C7 | C6 | C5 | 3.8° | 0.0° |
| C2 | C7 | C6 | C8 | 177.3° | 180.0° |
| C7 | C2 | N1 | H1 | 26.7° | 145.0° |
| C7 | C2 | C3 | H8 | 176.1° | 179.7° |
| C3 | C2 | C7 | C6 | 4.2° | 0.3° |
| C2 | C3 | C4 | H8 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 2.9° | 0.5° |
| C3 | C2 | N1 | H1 | 157.4° | 34.8° |
| C2 | C3 | C4 | H2 | 177.1° | 179.7° |
| C3 | C2 | C7 | H3 | 175.8° | 179.6° |
| C7 | C6 | C5 | C8 | 179.1° | 180.0° |
| C7 | C6 | C5 | C4 | 3.0° | 0.0° |
| C7 | C6 | C5 | C9 | 179.4° | 179.9° |
| C7 | C6 | C8 | N2 | 162.3° | 162.4° |
| C7 | C6 | C8 | H4 | 78.9° | 78.5° |
| C7 | C6 | C8 | H5 | 43.6° | 43.4° |
| C3 | C4 | C5 | C6 | 2.5° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C9 | 179.5° | 179.8° |
| C6 | C5 | C4 | C9 | 177.0° | 180.0° |
| C5 | C6 | C8 | N2 | 16.7° | 17.5° |
| C6 | C5 | C9 | N2 | 17.1° | 17.5° |
| C6 | C5 | C4 | H2 | 177.5° | 179.9° |
| C5 | C6 | C7 | H3 | 176.2° | 179.9° |
| C5 | C6 | C8 | H4 | 102.0° | 101.5° |
| C5 | C6 | C8 | H5 | 135.5° | 136.5° |
| C6 | C5 | C9 | H11 | 135.9° | 136.5° |
| C6 | C5 | C9 | H12 | 101.6° | 101.5° |
| C8 | C6 | C5 | C4 | 177.9° | 180.0° |
| C8 | C6 | C5 | C9 | 0.3° | 0.0° |
| C6 | C8 | N2 | H4 | 118.8° | 119.1° |
| C6 | C8 | N2 | H5 | 118.8° | 119.0° |
| C6 | C8 | N2 | C9 | 28.1° | 27.6° |
| C8 | C6 | C7 | H3 | 2.8° | 0.1° |
| C6 | C8 | H4 | H5 | 123.5° | 121.9° |
| C6 | C8 | N2 | H9 | 148.1° | 147.0° |
| C4 | C5 | C9 | N2 | 165.6° | 162.5° |
| C5 | C4 | C3 | H8 | 177.0° | 179.7° |
| C4 | C5 | C9 | H11 | 46.9° | 43.4° |
| C4 | C5 | C9 | H12 | 75.7° | 78.5° |
| C5 | C9 | N2 | C8 | 28.2° | 27.6° |
| C5 | C9 | N2 | H11 | 118.7° | 119.1° |
| C5 | C9 | N2 | H12 | 118.7° | 119.0° |
| C9 | C5 | C4 | H2 | 0.5° | 0.0° |
| C5 | C9 | N2 | H9 | 148.2° | 147.0° |
| C5 | C9 | H11 | H12 | 123.6° | 121.9° |
| C8 | N2 | C9 | H9 | 119.9° | 119.3° |
| N2 | C8 | H4 | H5 | 123.5° | 121.9° |
| C8 | N2 | C9 | H11 | 147.0° | 146.7° |
| C8 | N2 | C9 | H12 | 90.5° | 91.4° |
| C9 | N2 | C8 | H4 | 90.7° | 91.4° |
| C9 | N2 | C8 | H5 | 146.9° | 146.6° |
| N2 | C9 | H11 | H12 | 123.6° | 121.8° |
| H2 | C4 | C3 | H8 | 3.0° | 0.1° |
| H4 | C8 | N2 | H9 | 29.3° | 28.0° |
| H5 | C8 | N2 | H9 | 93.2° | 94.0° |
| H6 | C13 | C14 | H14 | 1.5° | 0.2° |
| H7 | C17 | C16 | H15 | 0.6° | 0.1° |
| H9 | N2 | C9 | H11 | 93.1° | 94.0° |
| H9 | N2 | C9 | H12 | 29.4° | 28.0° |
