A1BJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.43Å | 1.41Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O23 | sing | 1.43Å | 1.43Å | |
| C22 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N6 | sing | 1.46Å | 1.46Å | |
| N6 | C7 | sing | 1.38Å | 1.35Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N20 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | BR15 | sing | 1.89Å | 1.90Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 112.2° | 114.0° |
| O2 | C1 | H1A | 109.5° | 109.4° |
| O2 | C1 | H1C | 109.5° | 109.4° |
| O2 | C1 | H1B | 109.5° | 109.4° |
| O2 | C3 | C4 | 109.7° | 109.5° |
| O2 | C3 | H3A | 109.4° | 109.4° |
| O2 | C3 | H3B | 109.4° | 109.5° |
| C22 | C21 | C5 | 60.2° | 60.0° |
| C21 | C22 | C5 | 60.1° | 60.0° |
| C22 | C21 | H21A | 120.0° | 117.5° |
| C22 | C21 | H21B | 120.0° | 117.6° |
| C21 | C22 | H22B | 120.0° | 117.5° |
| C21 | C22 | H22A | 120.0° | 117.5° |
| C21 | C5 | C4 | 117.3° | 117.5° |
| C21 | C5 | C22 | 59.7° | 60.0° |
| C21 | C5 | N6 | 116.6° | 117.5° |
| C5 | C21 | H21A | 119.9° | 117.5° |
| C5 | C21 | H21B | 120.0° | 117.5° |
| C3 | C4 | C5 | 114.3° | 109.4° |
| C3 | C4 | O23 | 109.2° | 109.5° |
| C4 | C3 | H3A | 109.4° | 109.5° |
| C4 | C3 | H3B | 109.4° | 109.5° |
| C3 | C4 | H4 | 107.7° | 109.4° |
| C5 | C4 | O23 | 109.4° | 109.5° |
| C4 | C5 | C22 | 117.7° | 117.5° |
| C4 | C5 | N6 | 116.6° | 115.5° |
| C5 | C4 | H4 | 107.4° | 109.5° |
| O23 | C4 | H4 | 108.7° | 109.5° |
| C4 | O23 | H23 | 109.5° | 114.0° |
| C22 | C5 | N6 | 116.8° | 117.5° |
| C5 | C22 | H22B | 120.0° | 117.5° |
| C5 | C22 | H22A | 120.0° | 117.6° |
| C5 | N6 | C7 | 127.1° | 120.0° |
| C5 | N6 | H6 | 104.9° | 120.0° |
| N6 | C7 | N20 | 119.4° | 120.8° |
| N6 | C7 | C8 | 120.7° | 120.8° |
| C7 | N6 | H6 | 104.9° | 120.0° |
| C13 | C14 | C9 | 120.1° | 119.8° |
| C14 | C13 | C12 | 119.6° | 120.2° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C14 | C9 | C8 | 135.0° | 133.7° |
| C14 | C9 | C10 | 118.6° | 120.0° |
| C9 | C14 | H14 | 120.0° | 120.1° |
| C13 | C12 | BR15 | 119.2° | 119.7° |
| C13 | C12 | C11 | 122.3° | 120.5° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| N20 | C7 | C8 | 119.9° | 118.5° |
| C7 | N20 | C19 | 118.2° | 120.9° |
| C7 | C8 | C9 | 139.5° | 134.7° |
| C7 | C8 | C17 | 114.7° | 118.7° |
| N20 | C19 | N18 | 128.8° | 122.6° |
| N20 | C19 | H19 | 115.6° | 118.7° |
| C8 | C9 | C10 | 106.3° | 106.3° |
| C9 | C8 | C17 | 105.8° | 106.6° |
| C9 | C10 | C11 | 121.9° | 119.4° |
| C9 | C10 | N16 | 109.3° | 108.3° |
| C8 | C17 | N18 | 126.1° | 118.4° |
| C8 | C17 | N16 | 109.7° | 108.4° |
| BR15 | C12 | C11 | 118.4° | 119.7° |
| C12 | C11 | C10 | 117.5° | 120.1° |
| C12 | C11 | H11 | 121.3° | 120.0° |
| C11 | C10 | N16 | 128.8° | 132.4° |
| C10 | C11 | H11 | 121.3° | 119.9° |
| C10 | N16 | C17 | 108.8° | 110.4° |
| C10 | N16 | H16 | 125.6° | 124.8° |
| C19 | N18 | C17 | 112.3° | 120.8° |
| N18 | C19 | H19 | 115.6° | 118.7° |
| N18 | C17 | N16 | 124.1° | 133.2° |
| C17 | N16 | H16 | 125.6° | 124.8° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 115.5° |
| H22B | C22 | H22A | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 117.3° | 175.0° |
| C1 | O2 | C3 | H3A | 122.7° | 65.0° |
| C1 | O2 | C3 | H3B | 2.8° | 55.0° |
| O2 | C1 | H1A | H1C | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| O2 | C1 | H1C | H1B | 120.0° | 119.9° |
| O2 | C3 | C4 | H3A | 120.0° | 119.9° |
| O2 | C3 | C4 | H3B | 120.1° | 120.1° |
| O2 | C3 | C4 | C5 | 109.3° | 175.3° |
| O2 | C3 | C4 | O23 | 127.8° | 64.7° |
| O2 | C3 | H3A | H3B | 119.9° | 120.0° |
| C3 | O2 | C1 | H1A | 180.0° | 175.1° |
| C3 | O2 | C1 | H1C | 60.0° | 55.1° |
| C3 | O2 | C1 | H1B | 60.0° | 64.9° |
| O2 | C3 | C4 | H4 | 10.0° | 55.3° |
| C22 | C21 | C5 | H21A | 109.5° | 107.5° |
| C22 | C21 | C5 | H21B | 109.5° | 107.5° |
| C21 | C22 | C5 | C4 | 107.1° | 107.5° |
| C21 | C22 | C5 | H22B | 109.5° | 107.5° |
| C21 | C22 | C5 | H22A | 109.5° | 107.5° |
| C22 | C21 | C5 | N6 | 107.0° | 107.5° |
| C22 | C21 | H21A | H21B | 144.6° | 145.7° |
| C21 | C22 | H22B | H22A | 144.7° | 145.6° |
| C21 | C5 | C4 | C3 | 90.3° | 179.8° |
| C21 | C5 | C4 | N6 | 145.3° | 145.7° |
| C21 | C5 | C4 | O23 | 146.9° | 60.2° |
| C21 | C5 | N6 | C7 | 131.5° | 64.9° |
| C5 | C21 | H21A | H21B | 144.7° | 145.6° |
| C21 | C5 | C4 | H4 | 29.1° | 59.8° |
| C21 | C5 | N6 | H6 | 9.1° | 115.0° |
| C3 | C4 | C5 | O23 | 122.7° | 120.0° |
| C3 | C4 | C5 | H4 | 119.4° | 120.0° |
| C3 | C4 | O23 | H4 | 117.3° | 120.0° |
| C3 | C4 | C5 | C22 | 158.7° | 111.6° |
| C3 | C4 | C5 | N6 | 54.9° | 34.1° |
| C4 | C3 | H3A | H3B | 119.9° | 120.0° |
| C3 | C4 | O23 | H23 | 180.0° | 60.0° |
| C5 | C4 | O23 | H4 | 117.0° | 120.1° |
| C4 | C5 | C22 | N6 | 146.4° | 145.0° |
| C4 | C5 | N6 | C7 | 83.0° | 80.7° |
| C5 | C4 | C3 | H3A | 10.7° | 64.8° |
| C5 | C4 | C3 | H3B | 130.7° | 55.3° |
| C4 | C5 | C21 | H21A | 142.8° | 145.0° |
| C4 | C5 | C21 | H21B | 1.8° | 0.0° |
| C4 | C5 | C22 | H22B | 2.5° | 0.0° |
| C4 | C5 | C22 | H22A | 143.4° | 145.0° |
| C4 | C5 | N6 | H6 | 154.6° | 99.3° |
| C5 | C4 | O23 | H23 | 54.3° | 59.9° |
| O23 | C4 | C5 | C22 | 78.6° | 8.4° |
| O23 | C4 | C5 | N6 | 67.8° | 154.1° |
| O23 | C4 | C3 | H3A | 112.1° | 55.2° |
| O23 | C4 | C3 | H3B | 7.8° | 175.3° |
| C22 | C5 | N6 | C7 | 63.7° | 133.6° |
| C5 | C22 | H22B | H22A | 144.7° | 145.7° |
| C22 | C5 | C4 | H4 | 39.2° | 128.4° |
| C22 | C5 | N6 | H6 | 58.6° | 46.4° |
| C5 | N6 | C7 | H6 | 122.4° | 179.9° |
| C5 | N6 | C7 | N20 | 10.2° | 5.3° |
| C5 | N6 | C7 | C8 | 171.0° | 174.7° |
| N6 | C5 | C21 | H21A | 2.5° | 0.0° |
| N6 | C5 | C21 | H21B | 143.5° | 144.9° |
| N6 | C5 | C22 | H22B | 143.9° | 145.0° |
| N6 | C5 | C22 | H22A | 2.9° | 0.0° |
| N6 | C5 | C4 | H4 | 174.3° | 85.8° |
| N6 | C7 | N20 | C8 | 178.8° | 180.0° |
| N6 | C7 | N20 | C19 | 178.6° | 180.0° |
| N6 | C7 | C8 | C9 | 2.3° | 0.0° |
| N6 | C7 | C8 | C17 | 178.5° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C14 | C9 | C8 | 178.2° | 180.0° |
| C13 | C14 | C9 | C10 | 0.1° | 0.3° |
| C14 | C13 | C12 | BR15 | 177.5° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C9 | C8 | C7 | 0.9° | 0.3° |
| C14 | C9 | C8 | C10 | 178.4° | 179.7° |
| C14 | C9 | C8 | C17 | 178.4° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C14 | C9 | C10 | N16 | 178.7° | 179.8° |
| C9 | C14 | C13 | H13 | 179.9° | 180.0° |
| C13 | C12 | BR15 | C11 | 177.9° | 179.8° |
| C13 | C12 | C11 | C10 | 0.3° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| N20 | C7 | C8 | C9 | 179.0° | 180.0° |
| N20 | C7 | C8 | C17 | 0.2° | 0.0° |
| C7 | N20 | C19 | N18 | 0.1° | 0.1° |
| C7 | N20 | C19 | H19 | 179.9° | 180.0° |
| N20 | C7 | N6 | H6 | 112.1° | 174.8° |
| C8 | C7 | N20 | C19 | 0.2° | 0.0° |
| C7 | C8 | C9 | C17 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C17 | N18 | 0.2° | 0.0° |
| C7 | C8 | C17 | N16 | 179.5° | 180.0° |
| C8 | C7 | N6 | H6 | 66.6° | 5.2° |
| N20 | C19 | N18 | H19 | 180.0° | 179.9° |
| N20 | C19 | N18 | C17 | 0.0° | 0.1° |
| C8 | C9 | C10 | C11 | 178.6° | 180.0° |
| C8 | C9 | C10 | N16 | 0.0° | 0.0° |
| C9 | C8 | C17 | N18 | 179.3° | 180.0° |
| C9 | C8 | C17 | N16 | 0.1° | 0.0° |
| C8 | C9 | C14 | H14 | 1.8° | 0.1° |
| C10 | C9 | C8 | C17 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | N16 | 178.3° | 179.9° |
| C9 | C10 | N16 | C17 | 0.1° | 0.0° |
| C10 | C9 | C14 | H14 | 179.9° | 179.7° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C9 | C10 | N16 | H16 | 179.9° | 179.9° |
| C8 | C17 | N16 | C10 | 0.1° | 0.0° |
| C8 | C17 | N18 | C19 | 0.1° | 0.0° |
| C8 | C17 | N18 | N16 | 179.3° | 180.0° |
| C8 | C17 | N16 | H16 | 179.9° | 180.0° |
| BR15 | C12 | C11 | C10 | 177.6° | 180.0° |
| BR15 | C12 | C11 | H11 | 2.4° | 0.2° |
| BR15 | C12 | C13 | H13 | 2.5° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | N16 | 178.3° | 180.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.7° |
| C11 | C10 | N16 | C17 | 178.5° | 180.0° |
| C11 | C10 | N16 | H16 | 1.6° | 0.0° |
| C10 | N16 | C17 | N18 | 179.3° | 180.0° |
| C10 | N16 | C17 | H16 | 180.0° | 180.0° |
| N16 | C10 | C11 | H11 | 1.7° | 0.1° |
| C19 | N18 | C17 | N16 | 179.3° | 180.0° |
| C17 | N18 | C19 | H19 | 180.0° | 180.0° |
| N18 | C17 | N16 | H16 | 0.7° | 0.1° |
| H3A | C3 | C4 | H4 | 130.0° | 175.2° |
| H3B | C3 | C4 | H4 | 110.1° | 64.7° |
| H14 | C14 | C13 | H13 | 0.1° | 0.0° |
| H1A | C1 | H1C | H1B | 120.0° | 120.1° |
| H21A | C21 | C22 | H22B | 141.0° | 145.0° |
| H21A | C21 | C22 | H22A | 0.0° | 0.1° |
| H21B | C21 | C22 | H22B | 0.0° | 0.0° |
| H21B | C21 | C22 | H22A | 141.0° | 145.0° |
| H4 | C4 | O23 | H23 | 62.8° | 180.0° |
