A1BKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | N16 | sing | 1.47Å | 1.46Å | |
| C14 | C2 | sing | 1.53Å | 1.53Å | |
| C17 | N16 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.54Å | 1.51Å | |
| N16 | C20 | sing | 1.34Å | 1.34Å | |
| C18 | O19 | sing | 1.46Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| C20 | O19 | sing | 1.34Å | 1.35Å | |
| C20 | O21 | doub | 1.22Å | 1.21Å | |
| BR7 | C6 | sing | 1.89Å | 1.88Å | |
| N3 | C4 | sing | 1.38Å | 1.35Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C6 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N11 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.31Å | 1.34Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | N16 | 109.1° | 109.5° |
| C15 | C14 | C2 | 114.5° | 109.5° |
| C15 | C14 | H14B | 108.2° | 109.4° |
| C15 | C14 | H14A | 108.2° | 109.5° |
| C14 | C15 | H15B | 109.6° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.4° |
| C15 | N16 | C17 | 124.2° | 125.6° |
| C15 | N16 | C20 | 123.0° | 125.5° |
| N16 | C15 | H15B | 109.5° | 109.5° |
| N16 | C15 | H15A | 109.6° | 109.4° |
| C14 | C2 | C1 | 110.9° | 109.5° |
| C14 | C2 | N3 | 110.3° | 109.5° |
| C2 | C14 | H14B | 108.2° | 109.4° |
| C2 | C14 | H14A | 108.2° | 109.5° |
| C14 | C2 | H2 | 108.2° | 109.5° |
| N16 | C17 | C18 | 101.1° | 103.8° |
| C17 | N16 | C20 | 112.7° | 108.9° |
| N16 | C17 | H17A | 111.5° | 110.5° |
| N16 | C17 | H17B | 111.5° | 110.5° |
| C17 | C18 | O19 | 105.9° | 104.0° |
| C18 | C17 | H17A | 111.5° | 110.6° |
| C18 | C17 | H17B | 111.5° | 110.6° |
| C17 | C18 | H18A | 110.4° | 110.5° |
| C17 | C18 | H18B | 110.3° | 110.5° |
| N16 | C20 | O19 | 109.8° | 113.8° |
| N16 | C20 | O21 | 128.0° | 123.1° |
| C18 | O19 | C20 | 110.0° | 109.5° |
| O19 | C18 | H18A | 110.4° | 110.6° |
| O19 | C18 | H18B | 110.4° | 110.5° |
| C1 | C2 | N3 | 110.2° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C2 | N3 | C4 | 124.1° | 120.0° |
| N3 | C2 | H2 | 109.0° | 109.5° |
| C2 | N3 | H3 | 105.7° | 120.0° |
| O19 | C20 | O21 | 122.2° | 123.0° |
| BR7 | C6 | C5 | 127.0° | 126.6° |
| BR7 | C6 | C8 | 124.9° | 126.6° |
| N3 | C4 | C5 | 121.6° | 120.8° |
| N3 | C4 | N13 | 118.8° | 120.8° |
| C4 | N3 | H3 | 105.7° | 120.0° |
| C5 | C4 | N13 | 119.6° | 118.4° |
| C4 | C5 | C6 | 137.3° | 135.1° |
| C4 | C5 | C10 | 116.7° | 118.7° |
| C4 | N13 | C12 | 117.1° | 120.9° |
| C5 | C6 | C8 | 108.1° | 106.8° |
| C6 | C5 | C10 | 106.0° | 106.2° |
| C6 | C8 | N9 | 108.0° | 109.8° |
| C6 | C8 | H8 | 126.0° | 125.1° |
| C5 | C10 | N9 | 109.2° | 107.2° |
| C5 | C10 | N11 | 125.3° | 118.6° |
| N13 | C12 | N11 | 129.0° | 122.7° |
| N13 | C12 | H12 | 115.5° | 118.6° |
| C8 | N9 | C10 | 108.8° | 110.0° |
| N9 | C8 | H8 | 126.0° | 125.1° |
| C8 | N9 | H9 | 125.6° | 125.0° |
| N9 | C10 | N11 | 125.6° | 134.2° |
| C10 | N9 | H9 | 125.6° | 125.0° |
| C10 | N11 | C12 | 112.4° | 120.7° |
| N11 | C12 | H12 | 115.5° | 118.7° |
| H14B | C14 | H14A | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 110.6° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.4° | 109.5° |
| H15B | C15 | H15A | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | N16 | H15B | 119.9° | 120.0° |
| C14 | C15 | N16 | H15A | 119.9° | 119.9° |
| C15 | C14 | C2 | H14B | 120.7° | 119.9° |
| C15 | C14 | C2 | H14A | 120.7° | 120.0° |
| C14 | C15 | N16 | C17 | 74.6° | 90.0° |
| C14 | C15 | N16 | C20 | 103.1° | 90.0° |
| C15 | C14 | C2 | C1 | 153.6° | 174.9° |
| C15 | C14 | C2 | N3 | 84.0° | 65.1° |
| C15 | C14 | H14B | H14A | 117.7° | 120.0° |
| C14 | C15 | H15B | H15A | 120.2° | 120.0° |
| C15 | C14 | C2 | H2 | 35.1° | 54.9° |
| N16 | C15 | C14 | C2 | 70.1° | 180.0° |
| C15 | N16 | C17 | C20 | 177.9° | 180.0° |
| C15 | N16 | C17 | C18 | 173.9° | 180.0° |
| C15 | N16 | C20 | O19 | 177.7° | 180.0° |
| C15 | N16 | C20 | O21 | 1.4° | 0.0° |
| N16 | C15 | C14 | H14B | 169.1° | 60.1° |
| N16 | C15 | C14 | H14A | 50.6° | 60.0° |
| C15 | N16 | C17 | H17A | 55.3° | 61.5° |
| C15 | N16 | C17 | H17B | 67.5° | 61.4° |
| N16 | C15 | H15B | H15A | 120.2° | 120.0° |
| C14 | C2 | C1 | N3 | 122.4° | 120.0° |
| C14 | C2 | C1 | H2 | 118.5° | 120.0° |
| C14 | C2 | N3 | H2 | 118.6° | 120.0° |
| C14 | C2 | N3 | C4 | 157.3° | 155.0° |
| C2 | C14 | H14B | H14A | 117.7° | 120.0° |
| C14 | C2 | C1 | H1B | 180.0° | 60.0° |
| C14 | C2 | C1 | H1A | 60.0° | 180.0° |
| C14 | C2 | C1 | H1C | 60.0° | 60.0° |
| C2 | C14 | C15 | H15B | 169.9° | 60.0° |
| C2 | C14 | C15 | H15A | 49.8° | 60.1° |
| C14 | C2 | N3 | H3 | 80.7° | 24.9° |
| N16 | C17 | C18 | H17A | 118.7° | 118.5° |
| N16 | C17 | C18 | H17B | 118.6° | 118.6° |
| N16 | C17 | C18 | O19 | 6.0° | 0.0° |
| C17 | N16 | C20 | O19 | 0.2° | 0.0° |
| C17 | N16 | C20 | O21 | 179.3° | 180.0° |
| N16 | C17 | H17A | H17B | 123.9° | 122.8° |
| C17 | N16 | C15 | H15B | 45.3° | 30.0° |
| C17 | N16 | C15 | H15A | 165.5° | 150.0° |
| N16 | C17 | C18 | H18A | 113.5° | 118.7° |
| N16 | C17 | C18 | H18B | 125.4° | 118.6° |
| C18 | C17 | N16 | C20 | 4.0° | 0.0° |
| C17 | C18 | O19 | H18A | 119.4° | 118.7° |
| C17 | C18 | O19 | H18B | 119.4° | 118.7° |
| C17 | C18 | O19 | C20 | 6.4° | 0.0° |
| C18 | C17 | H17A | H17B | 123.9° | 122.9° |
| C17 | C18 | H18A | H18B | 121.6° | 122.7° |
| N16 | C20 | O19 | C18 | 4.0° | 0.0° |
| N16 | C20 | O19 | O21 | 179.2° | 180.0° |
| C20 | N16 | C17 | H17A | 122.7° | 118.5° |
| C20 | N16 | C17 | H17B | 114.6° | 118.6° |
| C20 | N16 | C15 | H15B | 137.0° | 150.0° |
| C20 | N16 | C15 | H15A | 16.8° | 30.0° |
| C18 | O19 | C20 | O21 | 175.1° | 180.0° |
| O19 | C18 | C17 | H17A | 124.6° | 118.5° |
| O19 | C18 | C17 | H17B | 112.7° | 118.6° |
| O19 | C18 | H18A | H18B | 121.7° | 122.7° |
| C1 | C2 | N3 | H2 | 118.6° | 120.0° |
| C1 | C2 | N3 | C4 | 79.9° | 85.0° |
| C1 | C2 | C14 | H14B | 32.9° | 55.0° |
| C1 | C2 | C14 | H14A | 85.6° | 65.0° |
| C2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C1 | C2 | N3 | H3 | 42.0° | 95.1° |
| C2 | N3 | C4 | H3 | 122.0° | 179.9° |
| C2 | N3 | C4 | C5 | 174.9° | 180.0° |
| C2 | N3 | C4 | N13 | 4.5° | 0.0° |
| N3 | C2 | C14 | H14B | 155.3° | 175.0° |
| N3 | C2 | C14 | H14A | 36.7° | 55.0° |
| N3 | C2 | C1 | H1B | 57.6° | 60.0° |
| N3 | C2 | C1 | H1A | 177.6° | 60.0° |
| N3 | C2 | C1 | H1C | 62.4° | 180.0° |
| C20 | O19 | C18 | H18A | 113.0° | 118.7° |
| C20 | O19 | C18 | H18B | 125.9° | 118.7° |
| BR7 | C6 | C5 | C4 | 2.9° | 0.3° |
| BR7 | C6 | C5 | C8 | 179.9° | 179.7° |
| BR7 | C6 | C5 | C10 | 179.9° | 179.7° |
| BR7 | C6 | C8 | N9 | 179.9° | 179.7° |
| BR7 | C6 | C8 | H8 | 0.1° | 0.3° |
| N3 | C4 | C5 | N13 | 179.4° | 179.9° |
| N3 | C4 | C5 | C6 | 1.7° | 0.0° |
| N3 | C4 | C5 | C10 | 178.7° | 180.0° |
| N3 | C4 | N13 | C12 | 178.8° | 180.0° |
| C4 | N3 | C2 | H2 | 38.7° | 35.0° |
| C4 | C5 | C6 | C10 | 177.2° | 180.0° |
| C4 | C5 | C6 | C8 | 177.2° | 180.0° |
| C5 | C4 | N13 | C12 | 0.6° | 0.1° |
| C4 | C5 | C10 | N9 | 177.9° | 180.0° |
| C4 | C5 | C10 | N11 | 0.6° | 0.0° |
| C5 | C4 | N3 | H3 | 52.9° | 0.1° |
| N13 | C4 | C5 | C6 | 177.7° | 180.0° |
| N13 | C4 | C5 | C10 | 0.7° | 0.0° |
| C4 | N13 | C12 | N11 | 0.4° | 0.1° |
| C4 | N13 | C12 | H12 | 179.6° | 180.0° |
| N13 | C4 | N3 | H3 | 126.5° | 179.9° |
| C5 | C6 | C8 | N9 | 0.0° | 0.0° |
| C6 | C5 | C10 | N9 | 0.1° | 0.0° |
| C6 | C5 | C10 | N11 | 178.5° | 180.0° |
| C5 | C6 | C8 | H8 | 180.0° | 180.0° |
| C8 | C6 | C5 | C10 | 0.0° | 0.0° |
| C6 | C8 | N9 | H8 | 180.0° | 180.0° |
| C6 | C8 | N9 | C10 | 0.0° | 0.0° |
| C6 | C8 | N9 | H9 | 180.0° | 180.0° |
| C5 | C10 | N9 | C8 | 0.1° | 0.0° |
| C5 | C10 | N9 | N11 | 178.5° | 180.0° |
| C5 | C10 | N11 | C12 | 0.4° | 0.1° |
| C5 | C10 | N9 | H9 | 180.0° | 180.0° |
| N13 | C12 | N11 | C10 | 0.2° | 0.1° |
| N13 | C12 | N11 | H12 | 180.0° | 179.9° |
| C8 | N9 | C10 | H9 | 180.0° | 180.0° |
| C8 | N9 | C10 | N11 | 178.5° | 180.0° |
| N9 | C10 | N11 | C12 | 177.9° | 179.9° |
| C10 | N9 | C8 | H8 | 179.9° | 180.0° |
| C10 | N11 | C12 | H12 | 179.8° | 180.0° |
| N11 | C10 | N9 | H9 | 1.5° | 0.0° |
| H14B | C14 | C15 | H15B | 49.2° | 59.9° |
| H14B | C14 | C15 | H15A | 70.9° | NaN° |
| H14B | C14 | C2 | H2 | 85.6° | 65.0° |
| H14A | C14 | C15 | H15B | 69.3° | 180.0° |
| H14A | C14 | C15 | H15A | 170.5° | 59.9° |
| H14A | C14 | C2 | H2 | 155.8° | 175.0° |
| H17A | C17 | C18 | H18A | 5.2° | 122.8° |
| H17A | C17 | C18 | H18B | 115.9° | 0.1° |
| H17B | C17 | C18 | H18A | 127.9° | 0.1° |
| H17B | C17 | C18 | H18B | 6.8° | 122.8° |
| H1B | C1 | H1A | H1C | 120.0° | 120.0° |
| H1B | C1 | C2 | H2 | 61.5° | 180.0° |
| H1A | C1 | C2 | H2 | 58.5° | 60.0° |
| H1C | C1 | C2 | H2 | 178.5° | 60.0° |
| H2 | C2 | N3 | H3 | 160.7° | 144.9° |
| H8 | C8 | N9 | H9 | 0.1° | 0.0° |
