A1BLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| N14 | C15 | sing | 1.46Å | 1.45Å | |
| N14 | C13 | sing | 1.39Å | 1.31Å | |
| N23 | C13 | sing | 1.34Å | 1.36Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C24 | N25 | sing | 1.38Å | 1.35Å | |
| C24 | N11 | sing | 1.36Å | 1.35Å | Aromatic |
| N25 | C7 | sing | 1.36Å | 1.37Å | |
| N12 | N11 | sing | 1.40Å | 1.36Å | Aromatic |
| N11 | C9 | sing | 1.35Å | 1.40Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | doub | 1.35Å | 1.37Å | |
| C6 | C4 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.41Å | 1.42Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C4 | O5 | doub | 1.21Å | 1.20Å | |
| C4 | O3 | sing | 1.34Å | 1.34Å | |
| O3 | C2 | sing | 1.45Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 121.0° | 120.0° |
| C21 | C20 | C22 | 120.7° | 120.0° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C20 | C21 | H12 | 109.5° | 109.4° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C19 | C18 | 120.9° | 120.0° |
| C19 | C20 | C22 | 118.3° | 120.0° |
| C20 | C19 | H8 | 119.6° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | H7 | 120.0° | 120.0° |
| C18 | C19 | H8 | 119.5° | 120.0° |
| C20 | C22 | C16 | 121.8° | 120.1° |
| C20 | C22 | H14 | 119.1° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H6 | 119.8° | 120.0° |
| C17 | C18 | H7 | 120.0° | 120.0° |
| C22 | C16 | C17 | 118.7° | 120.0° |
| C22 | C16 | C15 | 119.6° | 120.0° |
| C16 | C22 | H14 | 119.1° | 120.0° |
| C17 | C16 | C15 | 121.5° | 119.9° |
| C16 | C17 | H6 | 119.8° | 120.1° |
| C16 | C15 | N14 | 109.8° | 109.5° |
| C16 | C15 | H4 | 109.4° | 109.4° |
| C16 | C15 | H5 | 109.4° | 109.5° |
| C15 | N14 | C13 | 121.8° | 120.0° |
| N14 | C15 | H4 | 109.4° | 109.5° |
| N14 | C15 | H5 | 109.4° | 109.4° |
| C15 | N14 | H18 | 106.3° | 120.0° |
| N14 | C13 | N23 | 117.0° | 125.4° |
| N14 | C13 | N12 | 125.9° | 125.4° |
| C13 | N14 | H18 | 106.3° | 120.0° |
| C13 | N23 | C24 | 101.0° | 109.7° |
| N23 | C13 | N12 | 117.1° | 109.2° |
| N23 | C24 | N25 | 129.1° | 132.3° |
| N23 | C24 | N11 | 111.2° | 107.6° |
| C13 | N12 | N11 | 100.8° | 106.9° |
| N25 | C24 | N11 | 119.6° | 120.1° |
| C24 | N25 | C7 | 120.0° | 120.2° |
| C24 | N25 | H19 | 120.0° | 119.9° |
| C24 | N11 | N12 | 109.9° | 106.5° |
| C24 | N11 | C9 | 125.0° | 120.4° |
| N25 | C7 | C6 | 114.4° | 120.0° |
| N25 | C7 | C8 | 120.1° | 120.0° |
| C7 | N25 | H19 | 120.0° | 119.9° |
| N12 | N11 | C9 | 124.9° | 133.0° |
| N11 | C9 | C8 | 112.5° | 119.7° |
| N11 | C9 | O10 | 120.3° | 120.1° |
| C6 | C7 | C8 | 125.4° | 120.0° |
| C7 | C6 | C4 | 114.9° | 109.5° |
| C7 | C6 | H15 | 108.1° | 109.4° |
| C7 | C6 | H16 | 108.1° | 109.5° |
| C7 | C8 | C9 | 122.7° | 119.6° |
| C7 | C8 | H17 | 118.6° | 120.1° |
| C6 | C4 | O5 | 125.0° | 120.0° |
| C6 | C4 | O3 | 110.9° | 120.0° |
| C4 | C6 | H15 | 108.1° | 109.5° |
| C4 | C6 | H16 | 108.1° | 109.5° |
| C8 | C9 | O10 | 127.2° | 120.2° |
| C9 | C8 | H17 | 118.7° | 120.2° |
| O5 | C4 | O3 | 124.1° | 120.0° |
| C4 | O3 | C2 | 117.4° | 117.0° |
| O3 | C2 | C1 | 107.6° | 109.5° |
| O3 | C2 | H9 | 109.9° | 109.4° |
| O3 | C2 | H10 | 109.9° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H9 | 109.9° | 109.5° |
| C1 | C2 | H10 | 110.0° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.4° |
| H15 | C6 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | C22 | 179.8° | 179.8° |
| C21 | C20 | C19 | C18 | 179.8° | 180.0° |
| C21 | C20 | C22 | C16 | 179.9° | 179.7° |
| C21 | C20 | C19 | H8 | 0.2° | 0.3° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H13 | 120.0° | 120.0° |
| C20 | C21 | H12 | H13 | 120.0° | 120.0° |
| C21 | C20 | C22 | H14 | 0.1° | 0.2° |
| C20 | C19 | C18 | H8 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C20 | C22 | C16 | 0.1° | 0.5° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | H11 | 89.9° | 90.0° |
| C19 | C20 | C21 | H12 | 150.1° | 150.0° |
| C19 | C20 | C21 | H13 | 30.1° | 30.0° |
| C19 | C20 | C22 | H14 | 179.9° | 180.0° |
| C18 | C19 | C20 | C22 | 0.0° | 0.3° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| C20 | C22 | C16 | H14 | 180.0° | 179.5° |
| C20 | C22 | C16 | C17 | 0.1° | 0.5° |
| C20 | C22 | C16 | C15 | 176.5° | 179.7° |
| C22 | C20 | C19 | H8 | 180.0° | 180.0° |
| C22 | C20 | C21 | H11 | 89.9° | 89.8° |
| C22 | C20 | C21 | H12 | 30.1° | 30.3° |
| C22 | C20 | C21 | H13 | 150.1° | 150.2° |
| C18 | C17 | C16 | C22 | 0.1° | 0.3° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 176.5° | 179.9° |
| C17 | C18 | C19 | H8 | 180.0° | 179.7° |
| C22 | C16 | C17 | C15 | 176.6° | 179.8° |
| C22 | C16 | C15 | N14 | 24.2° | 90.2° |
| C22 | C16 | C15 | H4 | 95.9° | 29.8° |
| C22 | C16 | C15 | H5 | 144.2° | 149.8° |
| C22 | C16 | C17 | H6 | 179.9° | 179.8° |
| C17 | C16 | C15 | N14 | 152.4° | 90.0° |
| C17 | C16 | C15 | H4 | 87.6° | 150.0° |
| C17 | C16 | C15 | H5 | 32.3° | 30.0° |
| C16 | C17 | C18 | H7 | 179.9° | 180.0° |
| C17 | C16 | C22 | H14 | 179.9° | 180.0° |
| C16 | C15 | N14 | H4 | 120.1° | 120.0° |
| C16 | C15 | N14 | H5 | 120.0° | 120.1° |
| C16 | C15 | N14 | C13 | 118.1° | 180.0° |
| C16 | C15 | H4 | H5 | 119.8° | 120.0° |
| C15 | C16 | C17 | H6 | 3.5° | 0.0° |
| C15 | C16 | C22 | H14 | 3.5° | 0.2° |
| C16 | C15 | N14 | H18 | 120.2° | 0.0° |
| C15 | N14 | C13 | H18 | 121.7° | 180.0° |
| C15 | N14 | C13 | N23 | 176.2° | 179.7° |
| C15 | N14 | C13 | N12 | 4.1° | 0.0° |
| N14 | C15 | H4 | H5 | 119.9° | 120.0° |
| N14 | C13 | N23 | N12 | 179.8° | 179.8° |
| N14 | C13 | N23 | C24 | 179.6° | 179.8° |
| N14 | C13 | N12 | N11 | 179.6° | 179.9° |
| C13 | N14 | C15 | H4 | 2.0° | 60.0° |
| C13 | N14 | C15 | H5 | 121.9° | 60.0° |
| C13 | N23 | C24 | N25 | 175.8° | 179.8° |
| C13 | N23 | C24 | N11 | 0.1° | 0.3° |
| N23 | C13 | N12 | N11 | 0.1° | 0.3° |
| N23 | C13 | N14 | H18 | 62.1° | 0.2° |
| C24 | N23 | C13 | N12 | 0.2° | 0.0° |
| N23 | C24 | N25 | N11 | 175.6° | 179.5° |
| N23 | C24 | N25 | C7 | 174.7° | 179.4° |
| N23 | C24 | N11 | N12 | 0.1° | 0.5° |
| N23 | C24 | N11 | C9 | 176.1° | 179.6° |
| N23 | C24 | N25 | H19 | 5.3° | 0.5° |
| C13 | N12 | N11 | C24 | 0.0° | 0.5° |
| C13 | N12 | N11 | C9 | 176.0° | 179.6° |
| N12 | C13 | N14 | H18 | 117.6° | 179.9° |
| C24 | N25 | C7 | H19 | 180.0° | 179.9° |
| N25 | C24 | N11 | N12 | 176.3° | 180.0° |
| N25 | C24 | N11 | C9 | 0.2° | 0.0° |
| C24 | N25 | C7 | C6 | 175.5° | 180.0° |
| C24 | N25 | C7 | C8 | 1.2° | 0.1° |
| N11 | C24 | N25 | C7 | 0.9° | 0.1° |
| C24 | N11 | N12 | C9 | 176.1° | 179.9° |
| C24 | N11 | C9 | C8 | 0.0° | 0.0° |
| C24 | N11 | C9 | O10 | 179.9° | 180.0° |
| N11 | C24 | N25 | H19 | 179.1° | 179.9° |
| N25 | C7 | C6 | C8 | 176.6° | 180.0° |
| N25 | C7 | C6 | C4 | 130.6° | 85.0° |
| N25 | C7 | C8 | C9 | 1.0° | 0.0° |
| N25 | C7 | C6 | H15 | 9.8° | 155.0° |
| N25 | C7 | C6 | H16 | 108.6° | 34.9° |
| N25 | C7 | C8 | H17 | 179.0° | 180.0° |
| N12 | N11 | C9 | C8 | 175.4° | 180.0° |
| N12 | N11 | C9 | O10 | 4.6° | 0.0° |
| N11 | C9 | C8 | C7 | 0.3° | 0.0° |
| N11 | C9 | C8 | O10 | 180.0° | 180.0° |
| N11 | C9 | C8 | H17 | 179.7° | 180.0° |
| C7 | C6 | C4 | H15 | 120.8° | 120.0° |
| C7 | C6 | C4 | H16 | 120.8° | 120.0° |
| C6 | C7 | C8 | C9 | 175.4° | 180.0° |
| C7 | C6 | C4 | O5 | 112.7° | 0.0° |
| C7 | C6 | C4 | O3 | 68.4° | 180.0° |
| C7 | C6 | H15 | H16 | 117.6° | 120.0° |
| C6 | C7 | C8 | H17 | 4.6° | 0.0° |
| C6 | C7 | N25 | H19 | 4.5° | 0.1° |
| C8 | C7 | C6 | C4 | 46.0° | 95.0° |
| C7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C7 | C8 | C9 | O10 | 179.7° | 180.0° |
| C8 | C7 | C6 | H15 | 166.8° | 25.0° |
| C8 | C7 | C6 | H16 | 74.8° | 145.0° |
| C8 | C7 | N25 | H19 | 178.7° | 179.9° |
| C6 | C4 | O5 | O3 | 178.7° | 180.0° |
| C6 | C4 | O3 | C2 | 179.3° | 180.0° |
| C4 | C6 | H15 | H16 | 117.5° | 120.0° |
| O10 | C9 | C8 | H17 | 0.3° | 0.0° |
| O5 | C4 | O3 | C2 | 0.4° | 0.0° |
| O5 | C4 | C6 | H15 | 8.1° | 120.0° |
| O5 | C4 | C6 | H16 | 126.5° | 120.0° |
| C4 | O3 | C2 | C1 | 146.6° | 180.0° |
| C4 | O3 | C2 | H9 | 93.7° | 60.0° |
| C4 | O3 | C2 | H10 | 26.9° | 60.0° |
| O3 | C4 | C6 | H15 | 170.8° | 60.0° |
| O3 | C4 | C6 | H16 | 52.4° | 60.0° |
| O3 | C2 | C1 | H9 | 119.7° | 120.0° |
| O3 | C2 | C1 | H10 | 119.7° | 120.0° |
| O3 | C2 | C1 | H1 | 180.0° | 60.0° |
| O3 | C2 | C1 | H2 | 60.0° | 180.0° |
| O3 | C2 | C1 | H3 | 60.0° | 60.0° |
| O3 | C2 | H9 | H10 | 120.8° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | C2 | H9 | H10 | 120.9° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H9 | 60.3° | 180.0° |
| H1 | C1 | C2 | H10 | 60.3° | 59.9° |
| H2 | C1 | C2 | H9 | 179.7° | 60.0° |
| H2 | C1 | C2 | H10 | 59.7° | 60.0° |
| H3 | C1 | C2 | H9 | 59.7° | 60.0° |
| H3 | C1 | C2 | H10 | 179.7° | 180.0° |
| H4 | C15 | N14 | H18 | 119.7° | 120.0° |
| H5 | C15 | N14 | H18 | 0.2° | 120.1° |
| H6 | C17 | C18 | H7 | 0.1° | 0.1° |
| H7 | C18 | C19 | H8 | 0.0° | 0.3° |
| H11 | C21 | H12 | H13 | 120.0° | 120.1° |
