A1JRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | N6 | sing | 1.35Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| N6 | C10 | sing | 1.40Å | 1.44Å | |
| C10 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C16 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5C | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15C | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 123.9° | 120.0° |
| O1 | C2 | H2 | 118.0° | 120.0° |
| C2 | C3 | C4 | 125.7° | 127.0° |
| C2 | C3 | C9 | 126.8° | 127.1° |
| C3 | C2 | H2 | 118.1° | 120.0° |
| C3 | C4 | C5 | 130.1° | 125.9° |
| C3 | C4 | N6 | 108.1° | 108.2° |
| C4 | C3 | C9 | 107.5° | 105.9° |
| C5 | C4 | N6 | 121.6° | 125.9° |
| C4 | C5 | H5C | 109.5° | 109.4° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C4 | N6 | C7 | 108.8° | 110.3° |
| C4 | N6 | C10 | 125.4° | 124.8° |
| N6 | C7 | C8 | 121.6° | 125.4° |
| N6 | C7 | C9 | 108.1° | 109.2° |
| C7 | N6 | C10 | 125.7° | 124.8° |
| C8 | C7 | C9 | 130.3° | 125.4° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8C | 109.5° | 109.5° |
| C7 | C9 | C3 | 107.5° | 106.4° |
| C7 | C9 | H9 | 126.2° | 126.8° |
| N6 | C10 | N11 | 115.2° | 119.7° |
| N6 | C10 | C16 | 121.0° | 119.7° |
| C10 | N11 | C12 | 116.5° | 121.6° |
| N11 | C10 | C16 | 123.8° | 120.6° |
| N11 | C12 | C13 | 123.9° | 120.8° |
| N11 | C12 | H12 | 118.1° | 119.6° |
| C12 | C13 | C14 | 119.4° | 119.3° |
| C13 | C12 | H12 | 118.1° | 119.6° |
| C12 | C13 | H13 | 120.3° | 120.3° |
| C13 | C14 | C15 | 121.0° | 120.8° |
| C13 | C14 | C16 | 118.0° | 118.5° |
| C14 | C13 | H13 | 120.3° | 120.4° |
| C15 | C14 | C16 | 121.0° | 120.8° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C14 | C15 | H15C | 109.5° | 109.5° |
| C14 | C16 | C10 | 118.4° | 119.1° |
| C14 | C16 | H16 | 120.8° | 120.4° |
| C3 | C9 | H9 | 126.2° | 126.8° |
| C10 | C16 | H16 | 120.8° | 120.4° |
| H5C | C5 | H5A | 109.5° | 109.5° |
| H5C | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H8B | C8 | H8C | 109.4° | 109.4° |
| H8A | C8 | H8C | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15C | 109.4° | 109.4° |
| H15B | C15 | H15C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2 | 180.0° | 179.9° |
| O1 | C2 | C3 | C4 | 133.9° | 0.0° |
| O1 | C2 | C3 | C9 | 43.6° | 179.9° |
| C2 | C3 | C4 | C9 | 177.9° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C2 | C3 | C4 | N6 | 177.9° | 179.6° |
| C2 | C3 | C9 | C7 | 178.0° | 179.7° |
| C2 | C3 | C9 | H9 | 2.0° | 0.0° |
| C3 | C4 | C5 | N6 | 175.6° | 179.4° |
| C3 | C4 | N6 | C7 | 0.1° | 0.5° |
| C4 | C3 | C9 | C7 | 0.1° | 0.3° |
| C3 | C4 | N6 | C10 | 176.4° | 179.6° |
| C4 | C3 | C9 | H9 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 46.1° | 180.0° |
| C3 | C4 | C5 | H5C | 92.6° | 90.5° |
| C3 | C4 | C5 | H5A | 147.4° | 29.4° |
| C3 | C4 | C5 | H5B | 27.5° | 149.5° |
| C5 | C4 | N6 | C7 | 176.5° | 180.0° |
| C5 | C4 | N6 | C10 | 0.0° | 0.0° |
| C5 | C4 | C3 | C9 | 176.0° | 180.0° |
| C4 | C5 | H5C | H5A | 120.0° | 120.0° |
| C4 | C5 | H5C | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.0° |
| C4 | N6 | C7 | C10 | 176.5° | 180.0° |
| C4 | N6 | C7 | C8 | 178.9° | 180.0° |
| C4 | N6 | C7 | C9 | 0.2° | 0.3° |
| C4 | N6 | C10 | N11 | 129.0° | 48.4° |
| N6 | C4 | C3 | C9 | 0.0° | 0.4° |
| C4 | N6 | C10 | C16 | 53.0° | 132.0° |
| N6 | C4 | C5 | H5C | 91.9° | 90.0° |
| N6 | C4 | C5 | H5A | 28.1° | 150.0° |
| N6 | C4 | C5 | H5B | 148.1° | 30.0° |
| N6 | C7 | C8 | C9 | 178.5° | 179.7° |
| C7 | N6 | C10 | N11 | 55.1° | 131.6° |
| N6 | C7 | C9 | C3 | 0.2° | 0.0° |
| C7 | N6 | C10 | C16 | 122.9° | 48.1° |
| N6 | C7 | C9 | H9 | 179.8° | 179.7° |
| N6 | C7 | C8 | H8B | 90.6° | 84.8° |
| N6 | C7 | C8 | H8A | 149.4° | 155.2° |
| N6 | C7 | C8 | H8C | 29.4° | 35.2° |
| C8 | C7 | N6 | C10 | 2.4° | 0.0° |
| C8 | C7 | C9 | C3 | 178.8° | 179.7° |
| C8 | C7 | C9 | H9 | 1.1° | 0.0° |
| C7 | C8 | H8B | H8A | 120.0° | 120.0° |
| C7 | C8 | H8B | H8C | 120.0° | 120.0° |
| C7 | C8 | H8A | H8C | 120.0° | 120.0° |
| C9 | C7 | N6 | C10 | 176.3° | 179.7° |
| C7 | C9 | C3 | H9 | 180.0° | 179.7° |
| C9 | C7 | C8 | H8B | 90.9° | 94.9° |
| C9 | C7 | C8 | H8A | 29.1° | 25.1° |
| C9 | C7 | C8 | H8C | 149.1° | 145.1° |
| N6 | C10 | N11 | C16 | 177.9° | 179.7° |
| N6 | C10 | N11 | C12 | 177.8° | 179.9° |
| N6 | C10 | C16 | C14 | 177.6° | 179.7° |
| N6 | C10 | C16 | H16 | 2.4° | 0.4° |
| C10 | N11 | C12 | C13 | 0.0° | 0.0° |
| N11 | C10 | C16 | C14 | 0.1° | 0.0° |
| C10 | N11 | C12 | H12 | 180.0° | 179.5° |
| N11 | C10 | C16 | H16 | 179.8° | 180.0° |
| N11 | C12 | C13 | H12 | 180.0° | 179.5° |
| N11 | C12 | C13 | C14 | 0.0° | 0.5° |
| C12 | N11 | C10 | C16 | 0.1° | 0.3° |
| N11 | C12 | C13 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.5° | 179.9° |
| C12 | C13 | C14 | C16 | 0.1° | 0.7° |
| C13 | C14 | C15 | C16 | 179.6° | 179.2° |
| C13 | C14 | C16 | C10 | 0.1° | 0.5° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15A | 89.8° | 89.9° |
| C13 | C14 | C15 | H15B | 150.2° | 150.0° |
| C13 | C14 | C15 | H15C | 30.2° | 30.0° |
| C13 | C14 | C16 | H16 | 179.8° | 179.5° |
| C15 | C14 | C16 | C10 | 179.5° | 179.7° |
| C15 | C14 | C13 | H13 | 0.4° | 0.1° |
| C14 | C15 | H15A | H15B | 120.0° | 120.1° |
| C14 | C15 | H15A | H15C | 120.0° | 120.0° |
| C14 | C15 | H15B | H15C | 120.0° | 120.0° |
| C15 | C14 | C16 | H16 | 0.5° | 0.3° |
| C14 | C16 | C10 | H16 | 180.0° | 180.0° |
| C16 | C14 | C13 | H13 | 179.9° | 179.3° |
| C16 | C14 | C15 | H15A | 89.8° | 89.3° |
| C16 | C14 | C15 | H15B | 30.2° | 30.8° |
| C16 | C14 | C15 | H15C | 150.2° | 150.8° |
| C9 | C3 | C2 | H2 | 136.4° | 0.0° |
| H5C | C5 | H5A | H5B | 120.0° | 120.0° |
| H8B | C8 | H8A | H8C | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H15A | C15 | H15B | H15C | 120.0° | 119.9° |
