A1IGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.40Å | |
| N6 | C7 | doub | 1.30Å | 1.28Å | |
| C7 | C8 | sing | 1.52Å | 1.51Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | sing | 1.39Å | 1.43Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.35Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C16 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O20 | sing | 1.43Å | 1.43Å | |
| C8 | C21 | sing | 1.52Å | 1.50Å | |
| C21 | O22 | doub | 1.21Å | 1.21Å | |
| C5 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C4 | sing | 1.47Å | 1.48Å | |
| N11 | C7 | sing | 1.36Å | 1.38Å | |
| C19 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25C | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18C | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.0° | 119.8° |
| C1 | C2 | C24 | 121.7° | 119.7° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.8° | 119.6° |
| C3 | C2 | C24 | 119.2° | 120.5° |
| C2 | C3 | H3 | 119.6° | 120.2° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | C21 | 120.6° | 121.1° |
| C4 | C3 | H3 | 119.6° | 120.2° |
| C4 | C5 | N6 | 122.2° | 120.3° |
| C4 | C5 | C23 | 119.2° | 119.1° |
| C5 | C4 | C21 | 118.8° | 118.7° |
| C5 | N6 | C7 | 117.6° | 121.2° |
| N6 | C5 | C23 | 118.7° | 120.7° |
| N6 | C7 | C8 | 121.6° | 124.9° |
| N6 | C7 | N11 | 130.4° | 127.4° |
| C7 | C8 | C9 | 102.4° | 102.5° |
| C7 | C8 | O20 | 107.2° | 112.7° |
| C7 | C8 | C21 | 112.1° | 106.9° |
| C8 | C7 | N11 | 108.0° | 107.6° |
| C8 | C9 | C10 | 104.7° | 102.5° |
| C9 | C8 | O20 | 113.6° | 112.2° |
| C9 | C8 | C21 | 112.6° | 109.4° |
| C8 | C9 | H9B | 110.7° | 110.8° |
| C8 | C9 | H9A | 110.6° | 110.9° |
| C9 | C10 | N11 | 103.7° | 106.5° |
| C10 | C9 | H9B | 110.7° | 110.8° |
| C10 | C9 | H9A | 110.7° | 110.8° |
| C9 | C10 | H10B | 110.9° | 110.0° |
| C9 | C10 | H10A | 110.9° | 110.0° |
| C10 | N11 | C12 | 120.1° | 124.8° |
| C10 | N11 | C7 | 112.0° | 110.3° |
| N11 | C10 | H10B | 110.9° | 109.9° |
| N11 | C10 | H10A | 110.9° | 110.4° |
| N11 | C12 | C13 | 121.3° | 120.8° |
| C12 | N11 | C7 | 127.8° | 124.9° |
| N11 | C12 | C19 | 120.8° | 120.8° |
| C12 | C13 | C14 | 118.9° | 119.2° |
| C13 | C12 | C19 | 117.6° | 118.3° |
| C12 | C13 | H13 | 120.5° | 120.4° |
| C13 | C14 | N15 | 124.2° | 120.9° |
| C13 | C14 | H14 | 117.9° | 119.6° |
| C14 | C13 | H13 | 120.6° | 120.4° |
| C14 | N15 | C16 | 116.4° | 121.8° |
| N15 | C14 | H14 | 117.9° | 119.5° |
| N15 | C16 | O17 | 121.1° | 119.7° |
| N15 | C16 | C19 | 124.2° | 120.7° |
| C16 | O17 | C18 | 118.0° | 117.0° |
| O17 | C16 | C19 | 114.6° | 119.6° |
| O17 | C18 | H18A | 109.5° | 109.5° |
| O17 | C18 | H18C | 109.5° | 109.4° |
| O17 | C18 | H18B | 109.5° | 109.5° |
| C16 | C19 | C12 | 118.7° | 119.0° |
| C16 | C19 | H19 | 120.6° | 120.5° |
| O20 | C8 | C21 | 108.7° | 112.5° |
| C8 | O20 | H20 | 109.5° | 114.0° |
| C8 | C21 | O22 | 127.2° | 122.1° |
| C8 | C21 | C4 | 109.8° | 115.9° |
| O22 | C21 | C4 | 123.1° | 122.0° |
| C5 | C23 | C24 | 121.2° | 119.9° |
| C5 | C23 | H23 | 119.4° | 120.1° |
| C23 | C24 | C25 | 118.8° | 119.6° |
| C23 | C24 | C2 | 119.4° | 120.8° |
| C24 | C23 | H23 | 119.4° | 120.0° |
| C25 | C24 | C2 | 121.7° | 119.6° |
| C24 | C25 | H25B | 109.5° | 109.5° |
| C24 | C25 | H25A | 109.5° | 109.4° |
| C24 | C25 | H25C | 109.5° | 109.4° |
| C12 | C19 | H19 | 120.6° | 120.5° |
| H25B | C25 | H25A | 109.5° | 109.5° |
| H25B | C25 | H25C | 109.5° | 109.5° |
| H25A | C25 | H25C | 109.5° | 109.5° |
| H18A | C18 | H18C | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H18C | C18 | H18B | 109.4° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H9B | C9 | H9A | 109.5° | 110.8° |
| H10B | C10 | H10A | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C24 | 177.8° | 180.0° |
| C1 | C2 | C3 | C4 | 177.7° | 179.8° |
| C1 | C2 | C24 | C23 | 177.6° | 179.9° |
| C1 | C2 | C24 | C25 | 2.4° | 0.2° |
| 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 | C3 | H3 | 2.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C24 | C23 | 0.1° | 0.1° |
| C3 | C2 | C24 | C25 | 179.9° | 179.8° |
| C2 | C3 | C4 | C21 | 173.0° | 179.7° |
| C3 | C2 | C1 | H1B | 88.9° | 90.0° |
| C3 | C2 | C1 | H1A | 151.1° | 30.0° |
| C3 | C2 | C1 | H1C | 31.1° | 150.0° |
| C3 | C4 | C5 | C21 | 173.8° | 179.8° |
| C3 | C4 | C5 | N6 | 176.7° | 179.6° |
| C3 | C4 | C21 | C8 | 148.5° | 152.9° |
| C3 | C4 | C21 | O22 | 31.5° | 27.4° |
| C3 | C4 | C5 | C23 | 1.4° | 0.6° |
| C4 | C3 | C2 | C24 | 0.1° | 0.1° |
| C4 | C5 | N6 | C23 | 178.0° | 179.0° |
| C4 | C5 | N6 | C7 | 23.4° | 12.2° |
| C5 | C4 | C21 | C8 | 25.3° | 27.3° |
| C5 | C4 | C21 | O22 | 154.7° | 152.4° |
| C4 | C5 | C23 | C24 | 1.3° | 0.9° |
| C4 | C5 | C23 | H23 | 178.7° | 179.1° |
| C5 | C4 | C3 | H3 | 179.3° | 179.9° |
| C5 | N6 | C7 | C8 | 0.7° | 4.9° |
| N6 | C5 | C23 | C24 | 176.8° | 179.9° |
| N6 | C5 | C4 | C21 | 9.5° | 0.2° |
| C5 | N6 | C7 | N11 | 176.7° | 172.6° |
| N6 | C5 | C23 | H23 | 3.2° | 0.2° |
| N6 | C7 | C8 | N11 | 176.8° | 177.9° |
| N6 | C7 | C8 | C9 | 156.8° | 145.0° |
| N6 | C7 | N11 | C10 | 171.4° | 154.4° |
| N6 | C7 | N11 | C12 | 12.0° | 25.7° |
| N6 | C7 | C8 | O20 | 83.4° | 94.2° |
| N6 | C7 | C8 | C21 | 35.8° | 29.9° |
| C7 | N6 | C5 | C23 | 158.6° | 168.8° |
| C7 | C8 | C9 | O20 | 115.3° | 121.2° |
| C7 | C8 | C9 | C21 | 120.6° | 113.2° |
| C7 | C8 | C9 | C10 | 30.3° | 28.6° |
| C8 | C7 | N11 | C10 | 12.1° | 23.5° |
| C8 | C7 | N11 | C12 | 164.5° | 156.5° |
| C7 | C8 | O20 | C21 | 121.4° | 121.0° |
| C7 | C8 | C21 | O22 | 134.8° | 141.1° |
| C7 | C8 | C21 | C4 | 45.2° | 38.7° |
| C7 | C8 | C9 | H9B | 89.0° | 89.6° |
| C7 | C8 | C9 | H9A | 149.5° | 146.9° |
| C7 | C8 | O20 | H20 | 180.0° | 64.9° |
| C8 | C9 | C10 | H9B | 119.3° | 118.2° |
| C8 | C9 | C10 | H9A | 119.2° | 118.4° |
| C8 | C9 | C10 | N11 | 23.7° | 16.3° |
| C9 | C8 | O20 | C21 | 126.2° | 124.0° |
| C9 | C8 | C21 | O22 | 19.9° | 30.8° |
| C9 | C8 | C21 | C4 | 160.0° | 148.9° |
| C9 | C8 | C7 | N11 | 26.4° | 33.0° |
| C8 | C9 | H9B | H9A | 122.2° | 123.5° |
| C8 | C9 | C10 | H10B | 142.7° | 135.3° |
| C8 | C9 | C10 | H10A | 95.4° | 103.3° |
| C9 | C8 | O20 | H20 | 67.6° | 180.0° |
| C9 | C10 | N11 | H10B | 119.1° | 119.1° |
| C9 | C10 | N11 | H10A | 119.1° | 119.4° |
| C9 | C10 | N11 | C12 | 175.5° | 175.9° |
| C10 | C9 | C8 | O20 | 85.0° | 92.6° |
| C10 | C9 | C8 | C21 | 150.8° | 141.8° |
| C9 | C10 | N11 | C7 | 7.6° | 4.1° |
| C10 | C9 | H9B | H9A | 122.2° | 123.4° |
| C9 | C10 | H10B | H10A | 122.7° | 121.4° |
| C10 | N11 | C12 | C7 | 176.4° | 179.9° |
| C10 | N11 | C12 | C13 | 31.8° | 179.9° |
| C10 | N11 | C12 | C19 | 154.1° | 0.2° |
| N11 | C10 | C9 | H9B | 95.6° | 101.9° |
| N11 | C10 | C9 | H9A | 142.9° | 134.7° |
| N11 | C10 | H10B | H10A | 122.7° | 121.7° |
| N11 | C12 | C13 | C19 | 174.3° | 179.7° |
| N11 | C12 | C13 | C14 | 173.9° | 180.0° |
| N11 | C12 | C19 | C16 | 173.8° | 179.8° |
| C12 | N11 | C10 | H10B | 56.4° | 65.0° |
| C12 | N11 | C10 | H10A | 65.4° | 56.5° |
| N11 | C12 | C13 | H13 | 6.2° | 0.1° |
| N11 | C12 | C19 | H19 | 6.2° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | N15 | 0.4° | 0.3° |
| C13 | C12 | C19 | C16 | 0.5° | 0.1° |
| C13 | C12 | N11 | C7 | 144.6° | 0.0° |
| C12 | C13 | C14 | H14 | 179.6° | 179.7° |
| C13 | C12 | C19 | H19 | 179.5° | 179.9° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | C19 | 0.4° | 0.3° |
| C14 | N15 | C16 | O17 | 176.4° | 180.0° |
| C14 | N15 | C16 | C19 | 0.4° | 0.3° |
| N15 | C14 | C13 | H13 | 179.6° | 179.8° |
| N15 | C16 | O17 | C19 | 177.1° | 179.7° |
| N15 | C16 | O17 | C18 | 3.3° | 0.3° |
| N15 | C16 | C19 | C12 | 0.5° | 0.2° |
| C16 | N15 | C14 | H14 | 179.6° | 180.0° |
| N15 | C16 | C19 | H19 | 179.5° | 179.8° |
| O17 | C16 | C19 | C12 | 176.5° | 180.0° |
| C16 | O17 | C18 | H18A | 180.0° | 60.0° |
| C16 | O17 | C18 | H18C | 60.0° | 180.0° |
| C16 | O17 | C18 | H18B | 60.0° | 60.0° |
| O17 | C16 | C19 | H19 | 3.5° | 0.0° |
| C18 | O17 | C16 | C19 | 179.5° | 180.0° |
| O17 | C18 | H18A | H18C | 120.0° | 119.9° |
| O17 | C18 | H18A | H18B | 120.0° | 120.0° |
| O17 | C18 | H18C | H18B | 120.0° | 120.0° |
| C16 | C19 | C12 | H19 | 180.0° | 180.0° |
| O20 | C8 | C21 | O22 | 106.8° | 94.7° |
| O20 | C8 | C21 | C4 | 73.2° | 85.6° |
| O20 | C8 | C7 | N11 | 93.4° | 87.8° |
| O20 | C8 | C9 | H9B | 155.8° | 149.2° |
| O20 | C8 | C9 | H9A | 34.2° | 25.7° |
| C8 | C21 | O22 | C4 | 180.0° | 179.7° |
| C21 | C8 | C7 | N11 | 147.3° | 148.0° |
| C21 | C8 | C9 | H9B | 31.6° | 23.6° |
| C21 | C8 | C9 | H9A | 89.9° | 99.9° |
| C21 | C8 | O20 | H20 | 58.6° | 56.0° |
| C5 | C23 | C24 | H23 | 180.0° | 180.0° |
| C5 | C23 | C24 | C25 | 179.4° | 179.7° |
| C5 | C23 | C24 | C2 | 0.6° | 0.7° |
| C23 | C5 | C4 | C21 | 172.5° | 179.2° |
| C23 | C24 | C25 | C2 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25B | 90.0° | 89.7° |
| C23 | C24 | C25 | H25A | 150.0° | 30.4° |
| C23 | C24 | C25 | H25C | 30.0° | 150.3° |
| C24 | C25 | H25B | H25A | 120.0° | 120.0° |
| C24 | C25 | H25B | H25C | 120.0° | 120.0° |
| C24 | C25 | H25A | H25C | 120.0° | 119.9° |
| C25 | C24 | C23 | H23 | 0.6° | 0.3° |
| C2 | C24 | C25 | H25B | 90.0° | 90.0° |
| C2 | C24 | C25 | H25A | 30.0° | 150.0° |
| C2 | C24 | C25 | H25C | 150.0° | 30.1° |
| C2 | C24 | C23 | H23 | 179.4° | 179.4° |
| C24 | C2 | C1 | H1B | 88.8° | 90.0° |
| C24 | C2 | C1 | H1A | 31.2° | 150.0° |
| C24 | C2 | C1 | H1C | 151.2° | 30.0° |
| C24 | C2 | C3 | H3 | 179.9° | 179.9° |
| C21 | C4 | C3 | H3 | 7.0° | 0.3° |
| C7 | N11 | C12 | C19 | 29.5° | 179.7° |
| C7 | N11 | C10 | H10B | 126.7° | 115.0° |
| C7 | N11 | C10 | H10A | 111.5° | 123.4° |
| C19 | C12 | C13 | H13 | 179.6° | 179.8° |
| H25B | C25 | H25A | H25C | 120.0° | 120.1° |
| H18A | C18 | H18C | H18B | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 0.4° | 0.2° |
| H1B | C1 | H1A | H1C | 120.0° | 120.0° |
| H9B | C9 | C10 | H10B | 23.5° | 17.1° |
| H9B | C9 | C10 | H10A | 145.3° | 138.5° |
| H9A | C9 | C10 | H10B | 98.1° | 106.3° |
| H9A | C9 | C10 | H10A | 23.8° | 15.1° |
