A1ELI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.36Å | Aromatic |
| C9 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.30Å | |
| C11 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C13 | BR14 | sing | 1.89Å | 1.83Å | |
| C13 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| C15 | N22 | doub | 1.31Å | 1.28Å | Aromatic |
| C5 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| N10 | N8 | sing | 1.40Å | 1.35Å | Aromatic |
| N22 | C9 | sing | 1.34Å | 1.35Å | Aromatic |
| C21 | C16 | sing | 1.53Å | 1.53Å | |
| N12 | H12B | sing | 0.97Å | 1.00Å | |
| N12 | H12A | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N20 | H20B | sing | 1.01Å | 1.00Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | N3 | 120.1° | 125.9° |
| C1 | N2 | C23 | 127.7° | 125.9° |
| N2 | C1 | H1C | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.4° |
| N2 | C1 | H1A | 109.4° | 109.5° |
| N2 | N3 | C4 | 104.5° | 108.5° |
| N3 | N2 | C23 | 112.2° | 108.2° |
| N3 | C4 | C5 | 112.2° | 108.2° |
| N3 | C4 | H4 | 123.9° | 125.9° |
| C4 | C5 | C6 | 127.2° | 126.2° |
| C4 | C5 | C23 | 104.1° | 107.6° |
| C5 | C4 | H4 | 123.9° | 125.9° |
| C5 | C6 | C7 | 127.9° | 126.4° |
| C5 | C6 | C9 | 127.3° | 126.4° |
| C6 | C5 | C23 | 128.7° | 126.2° |
| C6 | C7 | N8 | 112.7° | 108.9° |
| C7 | C6 | C9 | 104.7° | 107.3° |
| C6 | C7 | H7 | 123.7° | 125.5° |
| C7 | N8 | N10 | 103.5° | 109.2° |
| N8 | C7 | H7 | 123.7° | 125.6° |
| C6 | C9 | N10 | 106.2° | 106.8° |
| C6 | C9 | N22 | 131.0° | 132.6° |
| C9 | N10 | C11 | 122.4° | 119.6° |
| C9 | N10 | N8 | 112.8° | 107.9° |
| N10 | C9 | N22 | 122.7° | 120.6° |
| N10 | C11 | N12 | 119.8° | 120.5° |
| N10 | C11 | C13 | 115.0° | 119.0° |
| C11 | N10 | N8 | 124.8° | 132.5° |
| N12 | C11 | C13 | 125.2° | 120.5° |
| C11 | N12 | H12B | 109.5° | 120.0° |
| C11 | N12 | H12A | 109.5° | 120.0° |
| C11 | C13 | BR14 | 120.0° | 120.4° |
| C11 | C13 | C15 | 119.5° | 119.3° |
| BR14 | C13 | C15 | 120.4° | 120.3° |
| C13 | C15 | C16 | 120.6° | 119.8° |
| C13 | C15 | N22 | 122.1° | 120.4° |
| C15 | C16 | C17 | 110.1° | 109.5° |
| C16 | C15 | N22 | 116.9° | 119.8° |
| C15 | C16 | C21 | 110.6° | 109.5° |
| C15 | C16 | H16 | 107.0° | 109.6° |
| C16 | C17 | C18 | 112.2° | 109.2° |
| C17 | C16 | C21 | 115.4° | 109.3° |
| C17 | C16 | H16 | 106.7° | 109.5° |
| C16 | C17 | H17B | 108.8° | 109.5° |
| C16 | C17 | H17A | 108.8° | 109.5° |
| C17 | C18 | C19 | 111.1° | 109.3° |
| C17 | C18 | H18B | 109.1° | 109.5° |
| C17 | C18 | H18A | 109.1° | 109.6° |
| C18 | C17 | H17B | 108.8° | 109.6° |
| C18 | C17 | H17A | 108.8° | 109.5° |
| C18 | C19 | N20 | 110.1° | 109.5° |
| C18 | C19 | H19B | 109.3° | 109.4° |
| C18 | C19 | H19A | 109.3° | 109.5° |
| C19 | C18 | H18B | 109.1° | 109.5° |
| C19 | C18 | H18A | 109.1° | 109.5° |
| C19 | N20 | C21 | 112.4° | 111.2° |
| C19 | N20 | H20B | 108.8° | 111.0° |
| N20 | C19 | H19B | 109.3° | 109.5° |
| N20 | C19 | H19A | 109.3° | 109.4° |
| N20 | C21 | C16 | 112.0° | 109.5° |
| N20 | C21 | H21B | 108.8° | 109.4° |
| N20 | C21 | H21A | 108.8° | 109.4° |
| C21 | N20 | H20B | 108.7° | 111.0° |
| C15 | N22 | C9 | 118.0° | 121.0° |
| C5 | C23 | N2 | 107.0° | 107.6° |
| C5 | C23 | H23 | 126.5° | 126.2° |
| N2 | C23 | H23 | 126.5° | 126.2° |
| C21 | C16 | H16 | 106.6° | 109.5° |
| C16 | C21 | H21B | 108.8° | 109.5° |
| C16 | C21 | H21A | 108.8° | 109.5° |
| H12B | N12 | H12A | 109.5° | 120.0° |
| H21B | C21 | H21A | 109.5° | 109.5° |
| H19B | C19 | H19A | 109.5° | 109.5° |
| H18B | C18 | H18A | 109.5° | 109.5° |
| H17B | C17 | H17A | 109.5° | 109.6° |
| H1C | C1 | H1B | 109.5° | 109.4° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | N3 | C23 | 177.4° | 179.6° |
| C1 | N2 | N3 | C4 | 175.4° | 179.8° |
| C1 | N2 | C23 | C5 | 175.3° | 180.0° |
| C1 | N2 | C23 | H23 | 4.7° | 0.2° |
| N2 | C1 | H1C | H1B | 120.0° | 119.9° |
| N2 | C1 | H1C | H1A | 120.0° | 120.1° |
| N2 | C1 | H1B | H1A | 120.0° | 120.1° |
| N2 | N3 | C4 | C5 | 1.5° | 0.1° |
| N3 | N2 | C23 | C5 | 1.9° | 0.4° |
| N2 | N3 | C4 | H4 | 178.5° | 179.9° |
| N3 | N2 | C23 | H23 | 178.1° | 179.7° |
| N3 | N2 | C1 | H1C | 0.0° | 90.4° |
| N3 | N2 | C1 | H1B | 120.0° | 29.4° |
| N3 | N2 | C1 | H1A | 120.0° | 149.5° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 177.8° | 180.0° |
| N3 | C4 | C5 | C23 | 0.4° | 0.3° |
| C4 | N3 | N2 | C23 | 2.1° | 0.2° |
| C4 | C5 | C6 | C23 | 177.8° | 179.6° |
| C4 | C5 | C6 | C7 | 165.8° | 130.4° |
| C4 | C5 | C6 | C9 | 18.4° | 49.7° |
| C4 | C5 | C23 | N2 | 0.9° | 0.4° |
| C4 | C5 | C23 | H23 | 179.1° | 179.7° |
| C5 | C6 | C7 | C9 | 176.5° | 179.9° |
| C5 | C6 | C7 | N8 | 173.3° | 180.0° |
| C5 | C6 | C9 | N10 | 175.1° | 180.0° |
| C6 | C5 | C23 | N2 | 179.0° | 179.8° |
| C5 | C6 | C9 | N22 | 6.3° | 0.4° |
| C5 | C6 | C7 | H7 | 6.7° | 0.1° |
| C6 | C5 | C4 | H4 | 2.2° | 0.1° |
| C6 | C5 | C23 | H23 | 0.9° | 0.0° |
| C6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C9 | N10 | 1.4° | 0.1° |
| C7 | C6 | C5 | C23 | 16.4° | 49.9° |
| C6 | C7 | N8 | N10 | 3.5° | 0.0° |
| C7 | C6 | C9 | N22 | 177.2° | 179.7° |
| N8 | C7 | C6 | C9 | 3.2° | 0.0° |
| C7 | N8 | N10 | C9 | 2.5° | 0.0° |
| C7 | N8 | N10 | C11 | 175.1° | 180.0° |
| C6 | C9 | N10 | N22 | 178.7° | 179.7° |
| C6 | C9 | N10 | C11 | 177.1° | 180.0° |
| C6 | C9 | N22 | C15 | 179.6° | 179.8° |
| C9 | C6 | C5 | C23 | 159.4° | 130.0° |
| C6 | C9 | N10 | N8 | 0.7° | 0.1° |
| C9 | C6 | C7 | H7 | 176.8° | 180.0° |
| C9 | N10 | C11 | N8 | 177.4° | 179.9° |
| C9 | N10 | C11 | N12 | 175.6° | 180.0° |
| C9 | N10 | C11 | C13 | 1.9° | 0.1° |
| N10 | C9 | N22 | C15 | 2.0° | 0.3° |
| N10 | C11 | N12 | C13 | 177.3° | 179.9° |
| N10 | C11 | C13 | BR14 | 179.0° | 180.0° |
| N10 | C11 | C13 | C15 | 1.1° | 0.2° |
| C11 | N10 | C9 | N22 | 1.7° | 0.3° |
| N10 | C11 | N12 | H12B | 180.0° | 179.9° |
| N10 | C11 | N12 | H12A | 60.0° | 0.1° |
| N12 | C11 | C13 | BR14 | 1.6° | 0.0° |
| N12 | C11 | C13 | C15 | 178.4° | 179.7° |
| N12 | C11 | N10 | N8 | 1.8° | 0.1° |
| C11 | N12 | H12B | H12A | 120.0° | 180.0° |
| C11 | C13 | BR14 | C15 | 180.0° | 179.7° |
| C11 | C13 | C15 | C16 | 167.9° | 179.8° |
| C11 | C13 | C15 | N22 | 4.8° | 0.3° |
| C13 | C11 | N10 | N8 | 179.4° | 180.0° |
| C13 | C11 | N12 | H12B | 2.8° | 0.0° |
| C13 | C11 | N12 | H12A | 117.3° | 180.0° |
| BR14 | C13 | C15 | C16 | 12.0° | 0.1° |
| BR14 | C13 | C15 | N22 | 175.2° | 180.0° |
| C13 | C15 | C16 | N22 | 173.1° | 179.9° |
| C13 | C15 | C16 | C17 | 91.8° | 175.0° |
| C13 | C15 | N22 | C9 | 5.1° | 0.0° |
| C13 | C15 | C16 | C21 | 139.5° | 65.3° |
| C13 | C15 | C16 | H16 | 23.8° | 54.8° |
| C15 | C16 | C17 | C21 | 126.1° | 119.9° |
| C15 | C16 | C17 | H16 | 115.7° | 120.2° |
| C15 | C16 | C17 | C18 | 168.8° | 177.5° |
| C15 | C16 | C21 | N20 | 169.0° | 179.1° |
| C16 | C15 | N22 | C9 | 167.9° | 179.9° |
| C15 | C16 | C21 | H16 | 115.9° | 120.1° |
| C15 | C16 | C21 | H21B | 70.6° | 59.1° |
| C15 | C16 | C21 | H21A | 48.7° | 61.0° |
| C15 | C16 | C17 | H17B | 70.8° | 62.5° |
| C15 | C16 | C17 | H17A | 48.4° | 57.7° |
| C16 | C17 | C18 | H17B | 120.4° | 119.9° |
| C16 | C17 | C18 | H17A | 120.4° | 119.9° |
| C16 | C17 | C18 | C19 | 50.7° | 57.7° |
| C17 | C16 | C21 | N20 | 43.2° | 59.2° |
| C17 | C16 | C15 | N22 | 81.4° | 4.9° |
| C17 | C16 | C21 | H16 | 118.2° | 119.9° |
| C17 | C16 | C21 | H21B | 163.5° | 60.8° |
| C17 | C16 | C21 | H21A | 77.2° | 179.1° |
| C16 | C17 | C18 | H18B | 69.5° | 177.6° |
| C16 | C17 | C18 | H18A | 171.0° | 62.3° |
| C16 | C17 | H17B | H17A | 118.8° | 120.1° |
| C17 | C18 | C19 | H18B | 120.3° | 120.0° |
| C17 | C18 | C19 | H18A | 120.2° | 120.0° |
| C17 | C18 | C19 | N20 | 60.2° | 59.2° |
| C18 | C17 | C16 | C21 | 42.7° | 57.7° |
| C18 | C17 | C16 | H16 | 75.5° | 62.3° |
| C17 | C18 | C19 | H19B | 179.7° | 60.8° |
| C17 | C18 | C19 | H19A | 59.9° | 179.2° |
| C17 | C18 | H18B | H18A | 119.3° | 120.2° |
| C18 | C17 | H17B | H17A | 118.8° | 120.2° |
| C18 | C19 | N20 | H19B | 120.1° | 120.0° |
| C18 | C19 | N20 | H19A | 120.1° | 120.0° |
| C18 | C19 | N20 | C21 | 61.6° | 61.8° |
| C18 | C19 | N20 | H20B | 58.8° | 62.4° |
| C18 | C19 | H19B | H19A | 119.7° | 120.0° |
| C19 | C18 | H18B | H18A | 119.3° | 120.0° |
| C19 | C18 | C17 | H17B | 171.1° | 177.5° |
| C19 | C18 | C17 | H17A | 69.6° | 62.2° |
| C19 | N20 | C21 | H20B | 120.5° | 124.1° |
| C19 | N20 | C21 | C16 | 52.1° | 61.8° |
| C19 | N20 | C21 | H21B | 172.5° | 58.2° |
| C19 | N20 | C21 | H21A | 68.2° | 178.2° |
| N20 | C19 | H19B | H19A | 119.7° | 120.0° |
| N20 | C19 | C18 | H18B | 60.1° | 179.2° |
| N20 | C19 | C18 | H18A | 179.6° | 60.8° |
| N20 | C21 | C16 | H21B | 120.4° | 120.0° |
| N20 | C21 | C16 | H21A | 120.4° | 120.0° |
| N20 | C21 | C16 | H16 | 75.1° | 60.8° |
| N20 | C21 | H21B | H21A | 118.8° | 119.9° |
| C21 | N20 | C19 | H19B | 178.3° | 58.2° |
| C21 | N20 | C19 | H19A | 58.5° | 178.2° |
| N22 | C15 | C16 | C21 | 47.4° | 114.9° |
| N22 | C15 | C16 | H16 | 163.1° | 125.0° |
| C5 | C23 | N2 | H23 | 180.0° | 179.8° |
| C23 | C5 | C4 | H4 | 179.6° | 179.8° |
| C23 | N2 | C1 | H1C | 177.0° | 90.1° |
| C23 | N2 | C1 | H1B | 63.0° | 150.1° |
| C23 | N2 | C1 | H1A | 57.0° | 30.0° |
| N8 | N10 | C9 | N22 | 179.4° | 179.7° |
| N10 | N8 | C7 | H7 | 176.5° | 180.0° |
| C16 | C21 | H21B | H21A | 118.9° | 120.1° |
| C16 | C21 | N20 | H20B | 68.3° | 62.4° |
| C21 | C16 | C17 | H17B | 163.1° | 177.6° |
| C21 | C16 | C17 | H17A | 77.7° | 62.2° |
| H16 | C16 | C21 | H21B | 45.3° | 179.3° |
| H16 | C16 | C21 | H21A | 164.6° | 59.2° |
| H16 | C16 | C17 | H17B | 44.9° | 57.7° |
| H16 | C16 | C17 | H17A | 164.1° | 177.8° |
| H21B | C21 | N20 | H20B | 52.0° | 177.6° |
| H21A | C21 | N20 | H20B | 171.3° | 57.6° |
| H20B | N20 | C19 | H19B | 61.2° | 177.6° |
| H20B | N20 | C19 | H19A | 178.9° | 57.6° |
| H19B | C19 | C18 | H18B | 60.0° | 59.1° |
| H19B | C19 | C18 | H18A | 59.5° | 179.1° |
| H19A | C19 | C18 | H18B | 179.9° | 60.9° |
| H19A | C19 | C18 | H18A | 60.3° | 59.2° |
| H18B | C18 | C17 | H17B | 50.9° | 62.5° |
| H18B | C18 | C17 | H17A | 170.1° | 57.7° |
| H18A | C18 | C17 | H17B | 68.6° | 57.6° |
| H18A | C18 | C17 | H17A | 50.6° | 177.8° |
| H1C | C1 | H1B | H1A | 120.0° | 120.0° |
