A1BKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| C22 | C4 | sing | 1.53Å | 1.51Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C21 | sing | 1.53Å | 1.51Å | |
| C5 | N6 | sing | 1.46Å | 1.45Å | |
| N6 | C7 | sing | 1.38Å | 1.34Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.45Å | Aromatic |
| C19 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | BR16 | sing | 1.89Å | 1.90Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | O3 | 122.1° | 120.0° |
| N1 | C2 | C4 | 117.4° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.1° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| C4 | C22 | C21 | 60.1° | 60.0° |
| C22 | C4 | C2 | 115.1° | 117.5° |
| C22 | C4 | C5 | 117.0° | 117.5° |
| C22 | C4 | C21 | 59.8° | 60.0° |
| C4 | C22 | H22B | 120.0° | 117.5° |
| C4 | C22 | H22A | 120.0° | 117.5° |
| C22 | C21 | C4 | 60.1° | 60.0° |
| C22 | C21 | H21B | 120.0° | 117.5° |
| C22 | C21 | H21A | 120.0° | 117.6° |
| C21 | C22 | H22B | 120.0° | 117.5° |
| C21 | C22 | H22A | 120.0° | 117.5° |
| O3 | C2 | C4 | 120.5° | 120.0° |
| C2 | C4 | C5 | 119.0° | 115.5° |
| C2 | C4 | C21 | 115.2° | 117.5° |
| C5 | C4 | C21 | 117.0° | 117.6° |
| C4 | C5 | N6 | 114.0° | 109.5° |
| C4 | C5 | H5B | 108.3° | 109.5° |
| C4 | C5 | H5A | 108.3° | 109.4° |
| C4 | C21 | H21B | 120.0° | 117.5° |
| C4 | C21 | H21A | 120.0° | 117.5° |
| C5 | N6 | C7 | 122.9° | 120.0° |
| N6 | C5 | H5B | 108.3° | 109.5° |
| N6 | C5 | H5A | 108.3° | 109.4° |
| C5 | N6 | H6 | 106.0° | 120.1° |
| N6 | C7 | N8 | 118.6° | 120.8° |
| N6 | C7 | C20 | 121.3° | 120.8° |
| C7 | N6 | H6 | 106.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 119.8° |
| C18 | C17 | C15 | 119.6° | 120.2° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | C20 | 135.0° | 133.8° |
| C18 | C19 | C13 | 118.7° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.1° |
| N8 | C7 | C20 | 120.2° | 118.5° |
| C7 | N8 | C9 | 118.0° | 120.9° |
| C7 | C20 | C19 | 139.4° | 134.6° |
| C7 | C20 | C11 | 114.6° | 118.8° |
| C17 | C15 | BR16 | 118.9° | 119.7° |
| C17 | C15 | C14 | 122.3° | 120.5° |
| C15 | C17 | H17 | 120.2° | 119.9° |
| N8 | C9 | N10 | 128.7° | 122.6° |
| N8 | C9 | H9 | 115.6° | 118.7° |
| C20 | C19 | C13 | 106.3° | 106.2° |
| C19 | C20 | C11 | 105.8° | 106.6° |
| C19 | C13 | C14 | 121.9° | 119.3° |
| C19 | C13 | N12 | 109.3° | 108.3° |
| C20 | C11 | N10 | 126.2° | 118.4° |
| C20 | C11 | N12 | 109.7° | 108.4° |
| BR16 | C15 | C14 | 118.7° | 119.7° |
| C15 | C14 | C13 | 117.4° | 120.0° |
| C15 | C14 | H14 | 121.3° | 120.0° |
| C9 | N10 | C11 | 112.3° | 120.8° |
| N10 | C9 | H9 | 115.6° | 118.8° |
| C14 | C13 | N12 | 128.8° | 132.4° |
| C13 | C14 | H14 | 121.3° | 120.0° |
| C13 | N12 | C11 | 108.8° | 110.4° |
| C13 | N12 | H12 | 125.6° | 124.8° |
| N10 | C11 | N12 | 124.0° | 133.1° |
| C11 | N12 | H12 | 125.6° | 124.8° |
| H21B | C21 | H21A | 109.5° | 115.5° |
| H22B | C22 | H22A | 109.5° | 115.5° |
| H5B | C5 | H5A | 109.5° | 109.5° |
| H1B | N1 | H1A | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C4 | C22 | 125.4° | 174.2° |
| N1 | C2 | O3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C4 | C5 | 21.1° | 40.1° |
| N1 | C2 | C4 | C21 | 167.8° | 105.6° |
| C2 | N1 | H1B | H1A | 180.0° | 180.0° |
| C4 | C22 | C21 | H22B | 109.5° | 107.5° |
| C4 | C22 | C21 | H22A | 109.5° | 107.5° |
| C22 | C4 | C2 | O3 | 54.5° | 5.8° |
| C22 | C4 | C2 | C5 | 146.5° | 145.7° |
| C22 | C4 | C2 | C21 | 66.8° | 68.6° |
| C22 | C4 | C5 | C21 | 68.0° | 68.6° |
| C22 | C4 | C5 | N6 | 167.1° | 90.1° |
| C4 | C22 | C21 | H21B | 109.5° | 107.5° |
| C4 | C22 | C21 | H21A | 109.5° | 107.5° |
| C4 | C22 | H22B | H22A | 144.7° | 145.7° |
| C22 | C4 | C5 | H5B | 46.4° | 149.9° |
| C22 | C4 | C5 | H5A | 72.2° | 29.8° |
| C22 | C21 | H21B | H21A | 144.7° | 145.7° |
| C21 | C22 | H22B | H22A | 144.7° | 145.6° |
| O3 | C2 | C4 | C5 | 159.0° | 139.9° |
| O3 | C2 | C4 | C21 | 12.4° | 74.3° |
| O3 | C2 | N1 | H1B | 0.0° | 5.0° |
| O3 | C2 | N1 | H1A | 180.0° | 175.1° |
| C2 | C4 | C5 | C21 | 146.1° | 145.7° |
| C2 | C4 | C5 | N6 | 47.0° | 55.5° |
| C2 | C4 | C21 | H21B | 3.9° | 0.1° |
| C2 | C4 | C21 | H21A | 144.9° | 145.0° |
| C2 | C4 | C22 | H22B | 3.7° | 145.0° |
| C2 | C4 | C22 | H22A | 144.7° | 0.0° |
| C2 | C4 | C5 | H5B | 167.7° | 64.5° |
| C2 | C4 | C5 | H5A | 73.7° | 175.5° |
| C4 | C2 | N1 | H1B | 179.9° | 175.0° |
| C4 | C2 | N1 | H1A | 0.2° | 4.9° |
| C4 | C5 | N6 | H5B | 120.7° | 120.0° |
| C4 | C5 | N6 | H5A | 120.7° | 119.9° |
| C4 | C5 | N6 | C7 | 88.5° | 174.9° |
| C5 | C4 | C21 | H21B | 143.5° | 145.0° |
| C5 | C4 | C21 | H21A | 2.5° | 0.1° |
| C5 | C4 | C22 | H22B | 143.5° | 0.1° |
| C5 | C4 | C22 | H22A | 2.5° | 145.0° |
| C4 | C5 | H5B | H5A | 117.9° | 120.0° |
| C4 | C5 | N6 | H6 | 149.7° | 5.0° |
| C21 | C4 | C5 | N6 | 99.1° | 158.7° |
| C4 | C21 | H21B | H21A | 144.7° | 145.6° |
| C21 | C4 | C5 | H5B | 21.6° | 81.2° |
| C21 | C4 | C5 | H5A | 140.2° | 38.8° |
| C5 | N6 | C7 | H6 | 121.8° | 179.9° |
| C5 | N6 | C7 | N8 | 2.5° | 2.5° |
| C5 | N6 | C7 | C20 | 177.3° | 177.0° |
| N6 | C5 | H5B | H5A | 117.9° | 120.0° |
| N6 | C7 | N8 | C20 | 179.8° | 179.5° |
| N6 | C7 | N8 | C9 | 179.6° | 180.0° |
| N6 | C7 | C20 | C19 | 4.7° | 0.3° |
| N6 | C7 | C20 | C11 | 179.4° | 179.7° |
| C7 | N6 | C5 | H5B | 32.2° | 54.9° |
| C7 | N6 | C5 | H5A | 150.8° | 65.2° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C15 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 178.3° | 180.0° |
| C17 | C18 | C19 | C13 | 0.0° | 0.0° |
| C18 | C17 | C15 | BR16 | 177.2° | 179.9° |
| C18 | C17 | C15 | C14 | 0.4° | 0.1° |
| C18 | C19 | C20 | C7 | 3.6° | 0.6° |
| C19 | C18 | C17 | C15 | 0.1° | 0.1° |
| C18 | C19 | C20 | C13 | 178.5° | 180.0° |
| C18 | C19 | C20 | C11 | 178.5° | 180.0° |
| C18 | C19 | C13 | C14 | 0.0° | 0.0° |
| C18 | C19 | C13 | N12 | 178.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| N8 | C7 | C20 | C19 | 175.1° | 179.9° |
| N8 | C7 | C20 | C11 | 0.4° | 0.7° |
| C7 | N8 | C9 | N10 | 0.1° | 0.0° |
| C7 | N8 | C9 | H9 | 179.9° | 179.8° |
| N8 | C7 | N6 | H6 | 119.3° | 177.6° |
| C20 | C7 | N8 | C9 | 0.2° | 0.5° |
| C7 | C20 | C19 | C11 | 174.9° | 179.4° |
| C7 | C20 | C19 | C13 | 174.9° | 179.4° |
| C7 | C20 | C11 | N10 | 0.6° | 0.5° |
| C7 | C20 | C11 | N12 | 176.4° | 179.5° |
| C20 | C7 | N6 | H6 | 60.9° | 2.9° |
| C17 | C15 | BR16 | C14 | 177.7° | 180.0° |
| C17 | C15 | C14 | C13 | 0.4° | 0.1° |
| C17 | C15 | C14 | H14 | 179.6° | 179.8° |
| C15 | C17 | C18 | H18 | 179.9° | 179.9° |
| N8 | C9 | N10 | H9 | 180.0° | 179.7° |
| N8 | C9 | N10 | C11 | 0.2° | 0.3° |
| C20 | C19 | C13 | C14 | 178.8° | 180.0° |
| C20 | C19 | C13 | N12 | 0.1° | 0.0° |
| C19 | C20 | C11 | N10 | 177.0° | 180.0° |
| C19 | C20 | C11 | N12 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 1.7° | 0.0° |
| C13 | C19 | C20 | C11 | 0.0° | 0.0° |
| C19 | C13 | C14 | C15 | 0.2° | 0.0° |
| C19 | C13 | C14 | N12 | 178.6° | 180.0° |
| C19 | C13 | N12 | C11 | 0.1° | 0.0° |
| C19 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C13 | N12 | H12 | 179.9° | 179.9° |
| C20 | C11 | N10 | C9 | 0.5° | 0.0° |
| C20 | C11 | N12 | C13 | 0.1° | 0.0° |
| C20 | C11 | N10 | N12 | 176.6° | 180.0° |
| C20 | C11 | N12 | H12 | 179.9° | 180.0° |
| BR16 | C15 | C14 | C13 | 177.2° | 180.0° |
| BR16 | C15 | C14 | H14 | 2.8° | 0.1° |
| BR16 | C15 | C17 | H17 | 2.8° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 178.4° | 180.0° |
| C14 | C15 | C17 | H17 | 179.6° | 180.0° |
| C9 | N10 | C11 | N12 | 176.2° | 180.0° |
| C14 | C13 | N12 | C11 | 178.7° | 180.0° |
| C14 | C13 | N12 | H12 | 1.3° | 0.1° |
| C13 | N12 | C11 | N10 | 177.0° | 180.0° |
| C13 | N12 | C11 | H12 | 180.0° | 179.9° |
| N12 | C13 | C14 | H14 | 1.5° | 0.1° |
| C11 | N10 | C9 | H9 | 179.8° | 180.0° |
| N10 | C11 | N12 | H12 | 3.0° | 0.1° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| H21B | C21 | C22 | H22B | 0.0° | 145.0° |
| H21B | C21 | C22 | H22A | 141.0° | 0.0° |
| H21A | C21 | C22 | H22B | 141.0° | 0.0° |
| H21A | C21 | C22 | H22A | 0.0° | 145.0° |
| H5B | C5 | N6 | H6 | 89.7° | 125.0° |
| H5A | C5 | N6 | H6 | 29.0° | 114.9° |
