A1AYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.41Å | |
| C6 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | HN13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 115.0° | 111.0° |
| N1 | C1 | H15 | 109.5° | 109.5° |
| N1 | C1 | H16 | 109.5° | 109.5° |
| N1 | C1 | H14 | 109.5° | 109.5° |
| C1 | N1 | HN13 | 108.1° | 111.1° |
| N1 | C2 | C3 | 113.1° | 109.4° |
| N1 | C2 | H22 | 108.6° | 109.5° |
| N1 | C2 | H23 | 108.6° | 109.5° |
| C2 | N1 | HN13 | 108.1° | 111.0° |
| C2 | C3 | C4 | 121.0° | 119.9° |
| C2 | C3 | C13 | 120.9° | 119.9° |
| C3 | C2 | H22 | 108.6° | 109.5° |
| C3 | C2 | H23 | 108.6° | 109.5° |
| C4 | C3 | C13 | 118.1° | 120.1° |
| C3 | C4 | C5 | 121.4° | 120.1° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C3 | C13 | C12 | 121.1° | 120.1° |
| C3 | C13 | H13 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C4 | C5 | H5 | 120.5° | 120.1° |
| C5 | C4 | H4 | 119.3° | 119.9° |
| C5 | C6 | O1 | 119.7° | 120.1° |
| C5 | C6 | C12 | 121.0° | 119.9° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| O1 | C6 | C12 | 119.3° | 120.1° |
| C6 | O1 | C7 | 123.9° | 118.0° |
| C6 | C12 | C13 | 119.3° | 120.0° |
| C6 | C12 | H12 | 120.3° | 120.0° |
| O1 | C7 | C8 | 115.8° | 119.6° |
| O1 | C7 | N2 | 119.5° | 119.7° |
| C8 | C7 | N2 | 124.7° | 120.7° |
| C7 | C8 | C9 | 117.2° | 119.1° |
| C7 | C8 | H8 | 121.4° | 120.5° |
| C7 | N2 | C11 | 116.8° | 121.6° |
| C8 | C9 | C10 | 119.7° | 118.5° |
| C9 | C8 | H8 | 121.4° | 120.4° |
| C8 | C9 | H9 | 120.2° | 120.8° |
| C9 | C10 | C11 | 118.1° | 119.3° |
| C9 | C10 | H10 | 121.0° | 120.4° |
| C10 | C9 | H9 | 120.1° | 120.8° |
| C10 | C11 | N2 | 123.5° | 120.9° |
| C10 | C11 | H11 | 118.3° | 119.6° |
| C11 | C10 | H10 | 121.0° | 120.3° |
| N2 | C11 | H11 | 118.2° | 119.6° |
| C13 | C12 | H12 | 120.4° | 120.1° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H15 | C1 | H14 | 109.5° | 109.5° |
| H16 | C1 | H14 | 109.4° | 109.4° |
| H22 | C2 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | HN13 | 120.8° | 124.0° |
| C1 | N1 | C2 | C3 | 61.7° | 180.0° |
| N1 | C1 | H15 | H16 | 120.0° | 120.0° |
| N1 | C1 | H15 | H14 | 120.0° | 120.1° |
| N1 | C1 | H16 | H14 | 120.0° | 120.0° |
| C1 | N1 | C2 | H22 | 177.7° | 60.0° |
| C1 | N1 | C2 | H23 | 58.8° | 60.0° |
| N1 | C2 | C3 | H22 | 120.5° | 120.0° |
| N1 | C2 | C3 | H23 | 120.6° | 120.0° |
| N1 | C2 | C3 | C4 | 95.4° | 90.0° |
| N1 | C2 | C3 | C13 | 85.4° | 90.0° |
| C2 | N1 | C1 | H15 | 180.0° | 60.0° |
| C2 | N1 | C1 | H16 | 60.0° | 180.0° |
| C2 | N1 | C1 | H14 | 60.0° | 60.0° |
| N1 | C2 | H22 | H23 | 118.4° | 120.0° |
| C2 | C3 | C4 | C13 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C2 | C3 | C13 | C12 | 179.9° | 180.0° |
| C2 | C3 | C13 | H13 | 0.2° | 0.0° |
| C3 | C2 | H22 | H23 | 118.4° | 120.0° |
| C2 | C3 | C4 | H4 | 0.9° | 0.0° |
| C3 | C2 | N1 | HN13 | 59.1° | 56.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C4 | C3 | C13 | C12 | 0.7° | 0.0° |
| C4 | C3 | C13 | H13 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | C3 | C2 | H22 | 144.1° | 150.0° |
| C4 | C3 | C2 | H23 | 25.2° | 30.0° |
| C13 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C13 | C12 | C6 | 0.9° | 0.3° |
| C3 | C13 | C12 | H13 | 180.0° | 180.0° |
| C3 | C13 | C12 | H12 | 179.1° | 180.0° |
| C13 | C3 | C2 | H22 | 35.1° | 30.0° |
| C13 | C3 | C2 | H23 | 154.0° | 150.0° |
| C13 | C3 | C4 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 179.4° | 180.0° |
| C4 | C5 | C6 | C12 | 0.3° | 0.6° |
| C5 | C6 | O1 | C12 | 179.0° | 179.4° |
| C5 | C6 | O1 | C7 | 48.1° | 69.8° |
| C5 | C6 | C12 | C13 | 0.3° | 0.6° |
| C5 | C6 | C12 | H12 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.5° | 179.7° |
| C6 | O1 | C7 | C8 | 152.2° | 174.1° |
| C6 | O1 | C7 | N2 | 29.5° | 6.3° |
| O1 | C6 | C12 | C13 | 178.7° | 180.0° |
| O1 | C6 | C12 | H12 | 1.3° | 0.3° |
| O1 | C6 | C5 | H5 | 0.7° | 0.0° |
| C12 | C6 | O1 | C7 | 132.9° | 110.8° |
| C6 | C12 | C13 | H12 | 180.0° | 179.7° |
| C6 | C12 | C13 | H13 | 179.2° | 179.7° |
| C12 | C6 | C5 | H5 | 179.7° | 179.4° |
| O1 | C7 | C8 | N2 | 178.2° | 179.6° |
| O1 | C7 | C8 | C9 | 179.7° | 180.0° |
| O1 | C7 | N2 | C11 | 179.4° | 180.0° |
| O1 | C7 | C8 | H8 | 0.3° | 0.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.9° | 0.2° |
| C8 | C7 | N2 | C11 | 1.3° | 0.5° |
| C7 | C8 | C9 | H9 | 179.1° | 179.7° |
| N2 | C7 | C8 | C9 | 1.5° | 0.4° |
| C7 | N2 | C11 | C10 | 0.5° | 0.3° |
| C7 | N2 | C11 | H11 | 179.5° | 180.0° |
| N2 | C7 | C8 | H8 | 178.5° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 179.1° | 179.8° |
| C10 | C11 | N2 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 179.7° | 179.9° |
| N2 | C11 | C10 | H10 | 180.0° | 180.0° |
| H11 | C11 | C10 | H10 | 0.0° | 0.3° |
| H12 | C12 | C13 | H13 | 0.8° | 0.0° |
| H5 | C5 | C4 | H4 | 0.5° | 0.4° |
| H15 | C1 | H16 | H14 | 120.0° | 120.0° |
| H15 | C1 | N1 | HN13 | 59.2° | 176.0° |
| H16 | C1 | N1 | HN13 | 60.8° | 56.0° |
| H14 | C1 | N1 | HN13 | 179.2° | 63.9° |
| H22 | C2 | N1 | HN13 | 61.5° | 64.0° |
| H23 | C2 | N1 | HN13 | 179.6° | 176.0° |
| H10 | C10 | C9 | H9 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.9° | 0.1° |
