A1B8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C3 | sing | 1.39Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C9 | sing | 1.40Å | 1.42Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C16 | sing | 1.48Å | 1.47Å | |
| C7 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.50Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.6° | 120.1° |
| C1 | C2 | N1 | 114.3° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | N1 | 124.1° | 119.9° |
| C2 | N1 | C3 | 129.3° | 120.0° |
| C2 | N1 | H4 | 115.3° | 120.0° |
| N1 | C3 | C4 | 123.1° | 119.7° |
| N1 | C3 | N4 | 113.9° | 119.6° |
| C3 | N1 | H4 | 115.3° | 119.9° |
| C3 | C4 | C5 | 117.7° | 119.3° |
| C4 | C3 | N4 | 123.0° | 120.7° |
| C3 | C4 | H5 | 121.1° | 120.3° |
| C4 | C5 | C6 | 119.9° | 118.6° |
| C5 | C4 | H5 | 121.2° | 120.4° |
| C4 | C5 | H6 | 120.1° | 120.7° |
| C5 | C6 | C7 | 118.5° | 119.2° |
| C6 | C5 | H6 | 120.0° | 120.7° |
| C5 | C6 | H7 | 120.8° | 120.4° |
| C6 | C7 | C8 | 120.7° | 119.7° |
| C6 | C7 | N4 | 122.6° | 120.6° |
| C7 | C6 | H7 | 120.8° | 120.4° |
| C7 | C8 | O2 | 120.2° | 120.0° |
| C7 | C8 | N2 | 115.0° | 120.0° |
| C8 | C7 | N4 | 116.6° | 119.7° |
| O2 | C8 | N2 | 124.7° | 120.0° |
| C8 | N2 | C9 | 128.6° | 120.0° |
| C8 | N2 | H8 | 115.7° | 120.0° |
| N2 | C9 | C10 | 120.1° | 120.1° |
| N2 | C9 | C14 | 119.6° | 120.1° |
| C9 | N2 | H8 | 115.7° | 120.0° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C10 | C9 | C14 | 120.3° | 119.8° |
| C9 | C10 | H9 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.1° |
| C11 | C10 | H9 | 119.7° | 120.0° |
| C10 | C11 | H10 | 120.5° | 119.9° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | C16 | 130.0° | 131.7° |
| C12 | C11 | H10 | 120.5° | 119.9° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C12 | C13 | C15 | 109.0° | 108.2° |
| C13 | C12 | C16 | 109.2° | 108.2° |
| C14 | C13 | C15 | 130.2° | 131.7° |
| C13 | C14 | C9 | 118.5° | 120.0° |
| C13 | C14 | H11 | 120.8° | 120.0° |
| C13 | C15 | N3 | 101.4° | 105.7° |
| C13 | C15 | H12 | 111.4° | 110.2° |
| C13 | C15 | H13 | 111.4° | 110.3° |
| C15 | N3 | C16 | 107.4° | 103.9° |
| C15 | N3 | H14 | 110.0° | 111.0° |
| N3 | C15 | H12 | 111.5° | 110.1° |
| N3 | C15 | H13 | 111.4° | 110.2° |
| N3 | C16 | C12 | 101.1° | 105.7° |
| C16 | N3 | H14 | 110.0° | 111.0° |
| N3 | C16 | H15 | 111.5° | 110.2° |
| N3 | C16 | H16 | 111.5° | 110.2° |
| C7 | N4 | C3 | 118.2° | 121.6° |
| C9 | C14 | H11 | 120.7° | 120.0° |
| C12 | C16 | H15 | 111.5° | 110.2° |
| C12 | C16 | H16 | 111.5° | 110.2° |
| H12 | C15 | H13 | 109.5° | 110.2° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 179.4° | 180.0° |
| C1 | C2 | N1 | C3 | 173.6° | 174.9° |
| C1 | C2 | N1 | H4 | 6.4° | 4.7° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 5.8° | 5.1° |
| O1 | C2 | N1 | H4 | 174.2° | 175.2° |
| O1 | C2 | C1 | H1 | 0.0° | 0.0° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| O1 | C2 | C1 | H2 | 120.0° | 120.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.7° |
| C2 | N1 | C3 | C4 | 164.0° | 174.9° |
| C2 | N1 | C3 | N4 | 18.4° | 4.5° |
| N1 | C2 | C1 | H1 | 179.4° | 179.9° |
| N1 | C2 | C1 | H3 | 59.4° | 60.0° |
| N1 | C2 | C1 | H2 | 60.6° | 60.0° |
| N1 | C3 | C4 | N4 | 177.5° | 179.4° |
| N1 | C3 | C4 | C5 | 179.4° | 180.0° |
| N1 | C3 | N4 | C7 | 179.8° | 180.0° |
| N1 | C3 | C4 | H5 | 0.6° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | N4 | C7 | 2.1° | 0.6° |
| C4 | C3 | N1 | H4 | 16.1° | 4.7° |
| C3 | C4 | C5 | H6 | 179.8° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C5 | C4 | C3 | N4 | 1.9° | 0.6° |
| C4 | C5 | C6 | H7 | 178.8° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C7 | N4 | 1.1° | 0.0° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | N4 | 179.1° | 180.0° |
| C6 | C7 | C8 | O2 | 162.6° | 0.0° |
| C6 | C7 | C8 | N2 | 19.7° | 180.0° |
| C6 | C7 | N4 | C3 | 0.5° | 0.3° |
| C7 | C6 | C5 | H6 | 178.8° | 180.0° |
| C7 | C8 | O2 | N2 | 177.4° | 180.0° |
| C7 | C8 | N2 | C9 | 167.6° | 175.4° |
| C8 | C7 | N4 | C3 | 178.6° | 179.7° |
| C8 | C7 | C6 | H7 | 0.1° | 0.0° |
| C7 | C8 | N2 | H8 | 12.4° | 4.7° |
| O2 | C8 | N2 | C9 | 14.8° | 4.6° |
| O2 | C8 | C7 | N4 | 18.3° | 180.0° |
| O2 | C8 | N2 | H8 | 165.2° | 175.4° |
| C8 | N2 | C9 | H8 | 180.0° | 179.9° |
| C8 | N2 | C9 | C10 | 26.4° | 35.0° |
| N2 | C8 | C7 | N4 | 159.4° | 0.0° |
| C8 | N2 | C9 | C14 | 151.2° | 144.9° |
| N2 | C9 | C10 | C14 | 177.5° | 180.0° |
| N2 | C9 | C10 | C11 | 179.7° | 180.0° |
| N2 | C9 | C14 | C13 | 179.4° | 180.0° |
| N2 | C9 | C10 | H9 | 0.3° | 0.0° |
| N2 | C9 | C14 | H11 | 0.6° | 0.0° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 3.5° | 0.0° |
| C10 | C9 | C14 | C13 | 1.9° | 0.0° |
| C10 | C9 | N2 | H8 | 153.7° | 144.9° |
| C9 | C10 | C11 | H10 | 176.5° | 180.0° |
| C10 | C9 | C14 | H11 | 178.1° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 3.4° | 0.0° |
| C11 | C10 | C9 | C14 | 2.8° | 0.0° |
| C10 | C11 | C12 | C16 | 179.3° | 180.0° |
| C11 | C12 | C13 | C16 | 176.7° | 180.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.0° |
| C11 | C12 | C13 | C15 | 177.7° | 180.0° |
| C11 | C12 | C16 | N3 | 162.9° | 162.5° |
| C12 | C11 | C10 | H9 | 176.5° | 180.0° |
| C11 | C12 | C16 | H15 | 78.5° | 43.4° |
| C11 | C12 | C16 | H16 | 44.2° | 78.5° |
| C12 | C13 | C14 | C15 | 179.7° | 179.9° |
| C12 | C13 | C15 | N3 | 19.3° | 17.5° |
| C13 | C12 | C16 | N3 | 20.9° | 17.5° |
| C12 | C13 | C14 | C9 | 1.8° | 0.1° |
| C12 | C13 | C15 | H12 | 99.4° | 101.5° |
| C12 | C13 | C15 | H13 | 138.0° | 136.6° |
| C13 | C12 | C11 | H10 | 176.6° | 180.0° |
| C12 | C13 | C14 | H11 | 178.3° | 180.0° |
| C13 | C12 | C16 | H15 | 97.8° | 136.6° |
| C13 | C12 | C16 | H16 | 139.5° | 101.5° |
| C14 | C13 | C15 | N3 | 160.4° | 162.5° |
| C13 | C14 | C9 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C16 | 179.2° | 180.0° |
| C14 | C13 | C15 | H12 | 80.9° | 78.5° |
| C14 | C13 | C15 | H13 | 41.8° | 43.4° |
| C13 | C15 | N3 | H12 | 118.7° | 119.0° |
| C13 | C15 | N3 | H13 | 118.7° | 119.1° |
| C13 | C15 | N3 | C16 | 33.0° | 27.6° |
| C15 | C13 | C14 | C9 | 178.5° | 180.0° |
| C15 | C13 | C12 | C16 | 1.0° | 0.0° |
| C13 | C15 | N3 | H14 | 152.7° | 91.8° |
| C13 | C15 | H12 | H13 | 123.7° | 122.0° |
| C15 | C13 | C14 | H11 | 1.5° | 0.0° |
| C15 | N3 | C16 | H14 | 119.7° | 119.4° |
| C15 | N3 | C16 | C12 | 33.5° | 27.6° |
| N3 | C15 | H12 | H13 | 123.7° | 121.8° |
| C15 | N3 | C16 | H15 | 85.2° | 146.7° |
| C15 | N3 | C16 | H16 | 152.1° | 91.4° |
| N3 | C16 | C12 | H15 | 118.6° | 119.1° |
| N3 | C16 | C12 | H16 | 118.7° | 119.0° |
| C16 | N3 | C15 | H12 | 85.7° | 91.4° |
| C16 | N3 | C15 | H13 | 151.7° | 146.7° |
| N3 | C16 | H15 | H16 | 123.9° | 121.8° |
| N4 | C7 | C6 | H7 | 178.9° | 180.0° |
| N4 | C3 | N1 | H4 | 161.6° | 175.8° |
| N4 | C3 | C4 | H5 | 178.1° | 179.7° |
| C14 | C9 | C10 | H9 | 177.2° | 180.0° |
| C14 | C9 | N2 | H8 | 28.8° | 35.1° |
| C12 | C16 | N3 | H14 | 153.2° | 91.7° |
| C16 | C12 | C11 | H10 | 0.7° | 0.0° |
| C12 | C16 | H15 | H16 | 123.9° | 121.9° |
| H14 | N3 | C15 | H12 | 34.0° | 149.2° |
| H14 | N3 | C15 | H13 | 88.6° | 27.4° |
| H14 | N3 | C16 | H15 | 34.5° | 27.3° |
| H14 | N3 | C16 | H16 | 88.2° | 149.2° |
| H5 | C4 | C5 | H6 | 0.2° | 0.0° |
| H6 | C5 | C6 | H7 | 1.2° | 0.0° |
| H9 | C10 | C11 | H10 | 3.5° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.1° |
