A1ELB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.33Å | |
| C2 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| C3 | BR4 | sing | 1.89Å | 1.87Å | |
| C3 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | N6 | sing | 1.39Å | 1.34Å | |
| N6 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | N11 | sing | 1.35Å | 1.32Å | |
| N11 | O12 | sing | 1.42Å | 1.39Å | |
| C10 | O13 | doub | 1.21Å | 1.23Å | |
| C5 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.49Å | 1.47Å | |
| C17 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.34Å | Aromatic |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| N19 | N21 | sing | 1.40Å | 1.36Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | N24 | doub | 1.31Å | 1.33Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.38Å | Aromatic |
| N25 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| N25 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20C | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 124.0° | 120.4° |
| N1 | C2 | N25 | 120.1° | 120.5° |
| C2 | N1 | H1A | 109.5° | 120.1° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | C3 | BR4 | 121.0° | 120.4° |
| C2 | C3 | C5 | 119.9° | 119.3° |
| C3 | C2 | N25 | 115.9° | 119.1° |
| BR4 | C3 | C5 | 119.1° | 120.4° |
| C3 | C5 | N6 | 116.7° | 119.9° |
| C3 | C5 | N14 | 123.2° | 120.2° |
| C5 | N6 | C7 | 122.1° | 120.0° |
| N6 | C5 | N14 | 119.9° | 119.9° |
| C5 | N6 | H6 | 106.2° | 120.0° |
| N6 | C7 | C8 | 112.1° | 109.5° |
| C7 | N6 | H6 | 106.2° | 120.0° |
| N6 | C7 | H7A | 108.8° | 109.5° |
| N6 | C7 | H7B | 108.8° | 109.5° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| C8 | C7 | H7A | 108.8° | 109.4° |
| C8 | C7 | H7B | 108.8° | 109.5° |
| C7 | C8 | H8B | 108.9° | 109.4° |
| C7 | C8 | H8A | 108.9° | 109.5° |
| C8 | C9 | C10 | 111.3° | 109.4° |
| C9 | C8 | H8B | 108.9° | 109.5° |
| C9 | C8 | H8A | 108.9° | 109.5° |
| C8 | C9 | H9B | 109.0° | 109.5° |
| C8 | C9 | H9A | 109.0° | 109.5° |
| C9 | C10 | N11 | 114.8° | 120.0° |
| C9 | C10 | O13 | 122.2° | 120.1° |
| C10 | C9 | H9B | 109.0° | 109.5° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| C10 | N11 | O12 | 118.6° | 120.0° |
| N11 | C10 | O13 | 123.0° | 120.0° |
| C10 | N11 | H11 | 120.7° | 120.0° |
| O12 | N11 | H11 | 120.7° | 120.0° |
| N11 | O12 | H12 | 109.5° | 114.0° |
| C5 | N14 | C15 | 116.2° | 120.9° |
| N14 | C15 | C16 | 132.1° | 132.5° |
| N14 | C15 | N25 | 122.1° | 120.7° |
| C15 | C16 | C17 | 128.3° | 126.4° |
| C15 | C16 | C23 | 104.5° | 107.3° |
| C16 | C15 | N25 | 105.7° | 106.8° |
| C16 | C17 | C18 | 127.3° | 126.2° |
| C17 | C16 | C23 | 126.5° | 126.3° |
| C16 | C17 | C22 | 128.4° | 126.2° |
| C17 | C18 | N19 | 107.1° | 107.6° |
| C18 | C17 | C22 | 104.1° | 107.6° |
| C17 | C18 | H18 | 126.5° | 126.2° |
| C18 | N19 | C20 | 127.7° | 125.9° |
| C18 | N19 | N21 | 112.4° | 108.1° |
| N19 | C18 | H18 | 126.4° | 126.2° |
| C20 | N19 | N21 | 119.9° | 125.9° |
| N19 | C20 | H20B | 109.5° | 109.4° |
| N19 | C20 | H20A | 109.5° | 109.5° |
| N19 | C20 | H20C | 109.4° | 109.4° |
| N19 | N21 | C22 | 104.4° | 108.5° |
| N21 | C22 | C17 | 112.0° | 108.2° |
| N21 | C22 | H22 | 124.0° | 125.9° |
| C16 | C23 | N24 | 113.2° | 108.8° |
| C16 | C23 | H23 | 123.4° | 125.6° |
| C23 | N24 | N25 | 104.0° | 109.2° |
| N24 | C23 | H23 | 123.4° | 125.6° |
| N24 | N25 | C2 | 124.8° | 132.3° |
| N24 | N25 | C15 | 112.6° | 107.9° |
| C2 | N25 | C15 | 122.6° | 119.8° |
| C17 | C22 | H22 | 124.0° | 125.9° |
| H1A | N1 | H1B | 109.5° | 119.9° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H9B | C9 | H9A | 109.4° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.5° |
| H20B | C20 | H20C | 109.5° | 109.5° |
| H20A | C20 | H20C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | N25 | 178.2° | 179.8° |
| N1 | C2 | C3 | BR4 | 1.8° | 0.1° |
| N1 | C2 | C3 | C5 | 178.4° | 180.0° |
| N1 | C2 | N25 | N24 | 2.6° | 0.6° |
| N1 | C2 | N25 | C15 | 177.3° | 179.7° |
| C2 | N1 | H1A | H1B | 120.0° | 179.8° |
| C2 | C3 | BR4 | C5 | 176.6° | 179.9° |
| C2 | C3 | C5 | N6 | 173.7° | 179.9° |
| C2 | C3 | C5 | N14 | 1.2° | 0.0° |
| C3 | C2 | N25 | N24 | 179.2° | 179.6° |
| C3 | C2 | N25 | C15 | 0.9° | 0.5° |
| C3 | C2 | N1 | H1A | 180.0° | 0.1° |
| C3 | C2 | N1 | H1B | 60.0° | 179.7° |
| BR4 | C3 | C5 | N6 | 9.7° | 0.0° |
| BR4 | C3 | C5 | N14 | 175.5° | 180.0° |
| BR4 | C3 | C2 | N25 | 176.3° | 179.7° |
| C3 | C5 | N6 | N14 | 175.0° | 180.0° |
| C3 | C5 | N6 | C7 | 176.9° | 180.0° |
| C3 | C5 | N14 | C15 | 0.8° | 0.0° |
| C5 | C3 | C2 | N25 | 0.3° | 0.2° |
| C3 | C5 | N6 | H6 | 61.3° | 0.0° |
| C5 | N6 | C7 | H6 | 121.7° | 180.0° |
| C5 | N6 | C7 | C8 | 90.2° | 180.0° |
| N6 | C5 | N14 | C15 | 173.9° | 180.0° |
| C5 | N6 | C7 | H7A | 30.2° | 60.0° |
| C5 | N6 | C7 | H7B | 149.4° | 60.0° |
| N6 | C7 | C8 | H7A | 120.4° | 119.9° |
| N6 | C7 | C8 | H7B | 120.4° | 120.0° |
| N6 | C7 | C8 | C9 | 177.1° | 180.0° |
| C7 | N6 | C5 | N14 | 8.0° | 0.0° |
| N6 | C7 | H7A | H7B | 118.8° | 120.0° |
| N6 | C7 | C8 | H8B | 62.5° | 60.0° |
| N6 | C7 | C8 | H8A | 56.8° | 60.0° |
| C7 | C8 | C9 | H8B | 120.3° | 120.0° |
| C7 | C8 | C9 | H8A | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 48.2° | 180.0° |
| C8 | C7 | N6 | H6 | 148.1° | 0.0° |
| C8 | C7 | H7A | H7B | 118.8° | 120.0° |
| C7 | C8 | H8B | H8A | 119.0° | 120.0° |
| C7 | C8 | C9 | H9B | 168.5° | 60.0° |
| C7 | C8 | C9 | H9A | 72.1° | 60.0° |
| C8 | C9 | C10 | H9B | 120.3° | 120.0° |
| C8 | C9 | C10 | H9A | 120.3° | 120.0° |
| C8 | C9 | C10 | N11 | 84.1° | 180.0° |
| C8 | C9 | C10 | O13 | 94.0° | 0.0° |
| C9 | C8 | C7 | H7A | 56.7° | 60.0° |
| C9 | C8 | C7 | H7B | 62.5° | 60.0° |
| C9 | C8 | H8B | H8A | 119.0° | 120.0° |
| C8 | C9 | H9B | H9A | 119.1° | 120.0° |
| C9 | C10 | N11 | O13 | 178.1° | 179.9° |
| C9 | C10 | N11 | O12 | 177.1° | 180.0° |
| C10 | C9 | C8 | H8B | 72.1° | 60.0° |
| C10 | C9 | C8 | H8A | 168.5° | 60.0° |
| C10 | C9 | H9B | H9A | 119.2° | 120.0° |
| C9 | C10 | N11 | H11 | 3.0° | 0.1° |
| C10 | N11 | O12 | H11 | 180.0° | 179.9° |
| N11 | C10 | C9 | H9B | 36.2° | 60.0° |
| N11 | C10 | C9 | H9A | 155.6° | 60.0° |
| C10 | N11 | O12 | H12 | 2.3° | 180.0° |
| O12 | N11 | C10 | O13 | 4.8° | 0.1° |
| O13 | C10 | C9 | H9B | 145.7° | 120.0° |
| O13 | C10 | C9 | H9A | 26.3° | 120.0° |
| O13 | C10 | N11 | H11 | 175.1° | 180.0° |
| C5 | N14 | C15 | C16 | 179.6° | 179.9° |
| C5 | N14 | C15 | N25 | 0.4° | 0.3° |
| N14 | C5 | N6 | H6 | 113.7° | 179.9° |
| N14 | C15 | C16 | N25 | 179.2° | 179.8° |
| N14 | C15 | C16 | C17 | 10.3° | 0.1° |
| N14 | C15 | C16 | C23 | 178.6° | 180.0° |
| N14 | C15 | N25 | N24 | 178.7° | 179.8° |
| N14 | C15 | N25 | C2 | 1.3° | 0.5° |
| C15 | C16 | C17 | C23 | 169.3° | 179.9° |
| C15 | C16 | C17 | C18 | 150.6° | 130.0° |
| C15 | C16 | C23 | N24 | 0.5° | 0.0° |
| C16 | C15 | N25 | N24 | 0.6° | 0.4° |
| C16 | C15 | N25 | C2 | 179.3° | 179.6° |
| C15 | C16 | C17 | C22 | 23.7° | 50.3° |
| C15 | C16 | C23 | H23 | 179.5° | 180.0° |
| C16 | C17 | C18 | C22 | 175.4° | 179.8° |
| C16 | C17 | C18 | N19 | 175.3° | 180.0° |
| C16 | C17 | C22 | N21 | 175.3° | 179.8° |
| C17 | C16 | C23 | N24 | 170.9° | 179.9° |
| C17 | C16 | C15 | N25 | 170.5° | 179.7° |
| C16 | C17 | C18 | H18 | 4.7° | 0.0° |
| C16 | C17 | C22 | H22 | 4.8° | 0.1° |
| C17 | C16 | C23 | H23 | 9.1° | 0.0° |
| C17 | C18 | N19 | H18 | 180.0° | 179.9° |
| C17 | C18 | N19 | C20 | 179.4° | 180.0° |
| C17 | C18 | N19 | N21 | 0.1° | 0.0° |
| C18 | C17 | C22 | N21 | 0.1° | 0.4° |
| C18 | C17 | C16 | C23 | 18.7° | 50.0° |
| C18 | C17 | C22 | H22 | 179.9° | 179.9° |
| C18 | N19 | C20 | N21 | 179.5° | 179.9° |
| C18 | N19 | N21 | C22 | 0.1° | 0.2° |
| N19 | C18 | C17 | C22 | 0.1° | 0.2° |
| C18 | N19 | C20 | H20B | 179.5° | 90.0° |
| C18 | N19 | C20 | H20A | 59.5° | 150.0° |
| C18 | N19 | C20 | H20C | 60.5° | 30.0° |
| C20 | N19 | N21 | C22 | 179.5° | 179.7° |
| C20 | N19 | C18 | H18 | 0.6° | 0.1° |
| N19 | C20 | H20B | H20A | 120.0° | 120.0° |
| N19 | C20 | H20B | H20C | 120.0° | 119.9° |
| N19 | C20 | H20A | H20C | 120.0° | 120.0° |
| N19 | N21 | C22 | C17 | 0.0° | 0.4° |
| N21 | N19 | C18 | H18 | 179.9° | 180.0° |
| N21 | N19 | C20 | H20B | 0.0° | 90.0° |
| N21 | N19 | C20 | H20A | 120.0° | 30.0° |
| N21 | N19 | C20 | H20C | 120.0° | 150.1° |
| N19 | N21 | C22 | H22 | 180.0° | 180.0° |
| N21 | C22 | C17 | H22 | 180.0° | 179.7° |
| C16 | C23 | N24 | H23 | 180.0° | 180.0° |
| C16 | C23 | N24 | N25 | 0.1° | 0.2° |
| C23 | C16 | C15 | N25 | 0.6° | 0.2° |
| C23 | C16 | C17 | C22 | 167.0° | 129.8° |
| C23 | N24 | N25 | C2 | 179.6° | 179.5° |
| C23 | N24 | N25 | C15 | 0.3° | 0.4° |
| N24 | N25 | C2 | C15 | 179.9° | 179.1° |
| N25 | N24 | C23 | H23 | 179.9° | 179.8° |
| N25 | C2 | N1 | H1A | 1.9° | 179.7° |
| N25 | C2 | N1 | H1B | 118.1° | 0.5° |
| C22 | C17 | C18 | H18 | 179.9° | 179.8° |
| H6 | N6 | C7 | H7A | 91.5° | 120.0° |
| H6 | N6 | C7 | H7B | 27.6° | 120.0° |
| H7A | C7 | C8 | H8B | 177.1° | 180.0° |
| H7A | C7 | C8 | H8A | 63.6° | 60.0° |
| H7B | C7 | C8 | H8B | 57.9° | 60.0° |
| H7B | C7 | C8 | H8A | 177.2° | 180.0° |
| H8B | C8 | C9 | H9B | 48.1° | NaN° |
| H8B | C8 | C9 | H9A | 167.6° | 60.0° |
| H8A | C8 | C9 | H9B | 71.2° | 60.0° |
| H8A | C8 | C9 | H9A | 48.2° | 180.0° |
| H11 | N11 | O12 | H12 | 177.7° | 0.1° |
| H20B | C20 | H20A | H20C | 120.0° | 120.0° |
