A1BXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| N2 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C2 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C15 | sing | 1.53Å | 1.53Å | |
| C6 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.3° | 120.0° |
| O1 | C1 | C11 | 119.9° | 120.0° |
| C1 | N1 | C2 | 124.8° | 120.0° |
| N1 | C1 | C11 | 117.8° | 120.0° |
| C1 | N1 | H1 | 117.6° | 120.0° |
| N1 | C2 | C3 | 123.2° | 120.2° |
| N1 | C2 | C10 | 117.5° | 120.2° |
| C2 | N1 | H1 | 117.6° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.8° |
| C3 | C2 | C10 | 119.3° | 119.5° |
| C2 | C3 | H2 | 119.6° | 119.6° |
| C3 | C4 | C5 | 120.9° | 121.0° |
| C3 | C4 | H3 | 119.6° | 119.6° |
| C4 | C3 | H2 | 119.6° | 119.6° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C5 | C4 | H3 | 119.5° | 119.5° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C5 | C6 | C7 | 122.1° | 121.2° |
| C5 | C6 | C10 | 119.4° | 119.8° |
| C6 | C5 | H4 | 119.8° | 120.1° |
| C6 | C7 | C8 | 119.2° | 118.1° |
| C7 | C6 | C10 | 118.5° | 119.0° |
| C6 | C7 | H5 | 120.4° | 121.0° |
| C7 | C8 | C9 | 118.7° | 119.9° |
| C8 | C7 | H5 | 120.4° | 120.9° |
| C7 | C8 | H6 | 120.6° | 120.0° |
| C8 | C9 | N2 | 124.2° | 121.7° |
| C9 | C8 | H6 | 120.6° | 120.0° |
| C8 | C9 | H7 | 117.9° | 119.2° |
| C9 | N2 | C10 | 117.7° | 121.3° |
| N2 | C9 | H7 | 117.9° | 119.1° |
| N2 | C10 | C2 | 119.0° | 121.1° |
| N2 | C10 | C6 | 121.8° | 119.9° |
| C1 | C11 | C12 | 109.3° | 109.5° |
| C1 | C11 | C15 | 114.7° | 109.5° |
| C1 | C11 | H8 | 107.8° | 109.6° |
| C11 | C12 | C13 | 112.1° | 109.3° |
| C12 | C11 | C15 | 109.5° | 109.2° |
| C12 | C11 | H8 | 107.7° | 109.5° |
| C11 | C12 | H9 | 108.8° | 109.5° |
| C11 | C12 | H10 | 108.8° | 109.5° |
| C12 | C13 | N3 | 110.8° | 109.5° |
| C12 | C13 | H12 | 109.1° | 109.5° |
| C12 | C13 | H11 | 109.2° | 109.4° |
| C13 | C12 | H9 | 108.8° | 109.5° |
| C13 | C12 | H10 | 108.8° | 109.5° |
| C13 | N3 | C14 | 111.9° | 111.2° |
| C13 | N3 | H13 | 108.8° | 111.0° |
| N3 | C13 | H12 | 109.1° | 109.5° |
| N3 | C13 | H11 | 109.1° | 109.5° |
| N3 | C14 | C15 | 111.6° | 109.6° |
| C14 | N3 | H13 | 108.9° | 111.0° |
| N3 | C14 | H14 | 108.9° | 109.5° |
| N3 | C14 | H15 | 108.9° | 109.6° |
| C14 | C15 | C11 | 111.6° | 109.3° |
| C14 | C15 | H16 | 108.9° | 109.5° |
| C14 | C15 | H17 | 109.0° | 109.6° |
| C15 | C14 | H14 | 108.9° | 109.4° |
| C15 | C14 | H15 | 108.9° | 109.4° |
| C2 | C10 | C6 | 119.3° | 119.0° |
| C11 | C15 | H16 | 108.9° | 109.5° |
| C11 | C15 | H17 | 108.9° | 109.5° |
| C15 | C11 | H8 | 107.7° | 109.5° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C11 | 178.6° | 180.0° |
| O1 | C1 | N1 | C2 | 25.8° | 5.5° |
| O1 | C1 | C11 | C12 | 35.0° | 0.0° |
| O1 | C1 | C11 | C15 | 158.3° | 119.7° |
| O1 | C1 | N1 | H1 | 154.2° | 174.8° |
| O1 | C1 | C11 | H8 | 81.7° | 120.1° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 99.8° | 24.9° |
| N1 | C1 | C11 | C12 | 146.4° | 180.0° |
| C1 | N1 | C2 | C10 | 78.8° | 155.8° |
| N1 | C1 | C11 | C15 | 23.1° | 60.3° |
| N1 | C1 | C11 | H8 | 96.9° | 59.8° |
| N1 | C2 | C3 | C10 | 178.6° | 179.4° |
| N1 | C2 | C3 | C4 | 179.3° | 180.0° |
| N1 | C2 | C10 | N2 | 0.5° | 0.3° |
| C2 | N1 | C1 | C11 | 152.7° | 174.4° |
| N1 | C2 | C10 | C6 | 179.4° | 179.7° |
| N1 | C2 | C3 | H2 | 0.7° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C10 | N2 | 179.3° | 179.7° |
| C3 | C2 | C10 | C6 | 0.7° | 0.4° |
| C3 | C2 | N1 | H1 | 80.2° | 154.9° |
| C2 | C3 | C4 | H3 | 179.5° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | C10 | 0.7° | 0.6° |
| C3 | C4 | C5 | H4 | 179.7° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C10 | 0.4° | 0.0° |
| C5 | C4 | C3 | H2 | 179.5° | 179.4° |
| C5 | C6 | C7 | C10 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C5 | C6 | C10 | N2 | 179.4° | 180.0° |
| C5 | C6 | C10 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| C5 | C6 | C7 | H5 | 0.7° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C10 | N2 | 0.0° | 0.0° |
| C7 | C6 | C10 | C2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 0.2° | 0.1° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 0.1° | 0.0° |
| C8 | C7 | C6 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H7 | 179.9° | 180.0° |
| C8 | C9 | N2 | H7 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 0.0° | 0.0° |
| C9 | C8 | C7 | H5 | 179.8° | 180.0° |
| C9 | N2 | C10 | C2 | 179.9° | 180.0° |
| C9 | N2 | C10 | C6 | 0.1° | 0.0° |
| N2 | C9 | C8 | H6 | 179.9° | 179.9° |
| N2 | C10 | C2 | C6 | 180.0° | 180.0° |
| C10 | N2 | C9 | H7 | 179.9° | 180.0° |
| C1 | C11 | C12 | C15 | 126.3° | 119.9° |
| C1 | C11 | C12 | H8 | 116.9° | 120.2° |
| C1 | C11 | C12 | C13 | 165.0° | 177.5° |
| C1 | C11 | C15 | C14 | 176.6° | 177.5° |
| C1 | C11 | C15 | H8 | 120.0° | 120.2° |
| C11 | C1 | N1 | H1 | 27.3° | 5.3° |
| C1 | C11 | C15 | H16 | 56.3° | 57.6° |
| C1 | C11 | C15 | H17 | 63.1° | 62.5° |
| C1 | C11 | C12 | H9 | 74.6° | 57.6° |
| C1 | C11 | C12 | H10 | 44.6° | 62.5° |
| C11 | C12 | C13 | H9 | 120.4° | 119.9° |
| C11 | C12 | C13 | H10 | 120.4° | 120.0° |
| C11 | C12 | C13 | N3 | 21.0° | 59.2° |
| C12 | C11 | C15 | C14 | 60.2° | 57.6° |
| C12 | C11 | C15 | H8 | 116.8° | 119.9° |
| C11 | C12 | C13 | H12 | 141.2° | 179.2° |
| C11 | C12 | C13 | H11 | 99.2° | 60.8° |
| C12 | C11 | C15 | H16 | 179.5° | 62.3° |
| C12 | C11 | C15 | H17 | 60.1° | 177.6° |
| C11 | C12 | H9 | H10 | 118.8° | 120.1° |
| C12 | C13 | N3 | H12 | 120.2° | 120.0° |
| C12 | C13 | N3 | H11 | 120.2° | 120.0° |
| C12 | C13 | N3 | C14 | 66.1° | 61.7° |
| C13 | C12 | C11 | C15 | 38.7° | 57.7° |
| C12 | C13 | N3 | H13 | 54.3° | 174.1° |
| C12 | C13 | H12 | H11 | 119.4° | 120.0° |
| C13 | C12 | C11 | H8 | 78.2° | 62.3° |
| C13 | C12 | H9 | H10 | 118.8° | 120.1° |
| C13 | N3 | C14 | H13 | 120.4° | 124.1° |
| C13 | N3 | C14 | C15 | 44.0° | 61.7° |
| N3 | C13 | H12 | H11 | 119.4° | 120.0° |
| N3 | C13 | C12 | H9 | 99.4° | 60.7° |
| N3 | C13 | C12 | H10 | 141.4° | 179.1° |
| C13 | N3 | C14 | H14 | 164.3° | 58.3° |
| C13 | N3 | C14 | H15 | 76.3° | 178.2° |
| N3 | C14 | C15 | H14 | 120.3° | 120.0° |
| N3 | C14 | C15 | H15 | 120.3° | 120.1° |
| N3 | C14 | C15 | C11 | 18.4° | 59.1° |
| C14 | N3 | C13 | H12 | 173.7° | 178.2° |
| C14 | N3 | C13 | H11 | 54.1° | 58.3° |
| N3 | C14 | C15 | H16 | 138.7° | 60.8° |
| N3 | C14 | C15 | H17 | 101.9° | 179.1° |
| N3 | C14 | H14 | H15 | 119.0° | 120.1° |
| C14 | C15 | C11 | H16 | 120.3° | 119.9° |
| C14 | C15 | C11 | H17 | 120.3° | 120.0° |
| C15 | C14 | N3 | H13 | 76.4° | 174.2° |
| C14 | C15 | H16 | H17 | 119.0° | 120.2° |
| C14 | C15 | C11 | H8 | 56.5° | 62.3° |
| C15 | C14 | H14 | H15 | 119.0° | 119.9° |
| C10 | C2 | N1 | H1 | 101.2° | 24.5° |
| C10 | C2 | C3 | H2 | 179.3° | 179.4° |
| C11 | C15 | H16 | H17 | 119.0° | 120.1° |
| C15 | C11 | C12 | H9 | 159.0° | 62.3° |
| C15 | C11 | C12 | H10 | 81.7° | 177.6° |
| C11 | C15 | C14 | H14 | 101.9° | 60.9° |
| C11 | C15 | C14 | H15 | 138.7° | 179.3° |
| C10 | C6 | C5 | H4 | 179.6° | 180.0° |
| C10 | C6 | C7 | H5 | 179.8° | 180.0° |
| H13 | N3 | C13 | H12 | 65.9° | 54.1° |
| H13 | N3 | C13 | H11 | 174.4° | 65.9° |
| H13 | N3 | C14 | H14 | 44.0° | 65.8° |
| H13 | N3 | C14 | H15 | 163.3° | 54.1° |
| H3 | C4 | C5 | H4 | 0.4° | 0.1° |
| H3 | C4 | C3 | H2 | 0.5° | 0.3° |
| H5 | C7 | C8 | H6 | 0.2° | 0.0° |
| H6 | C8 | C9 | H7 | 0.1° | 0.0° |
| H12 | C13 | C12 | H9 | 20.8° | 59.3° |
| H12 | C13 | C12 | H10 | 98.4° | 60.8° |
| H11 | C13 | C12 | H9 | 140.4° | 179.2° |
| H11 | C13 | C12 | H10 | 21.2° | 59.1° |
| H16 | C15 | C11 | H8 | 63.8° | 177.8° |
| H16 | C15 | C14 | H14 | 18.4° | 179.2° |
| H16 | C15 | C14 | H15 | 100.9° | 59.4° |
| H17 | C15 | C11 | H8 | 176.9° | 57.7° |
| H17 | C15 | C14 | H14 | 137.8° | 59.1° |
| H17 | C15 | C14 | H15 | 18.4° | 60.8° |
| H8 | C11 | C12 | H9 | 42.2° | 177.8° |
| H8 | C11 | C12 | H10 | 161.5° | 57.7° |
