A51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.51Å | |
| C1 | O5 | sing | 1.44Å | 1.45Å | |
| C2 | C3 | sing | 1.52Å | 1.47Å | |
| C3 | C4 | sing | 1.41Å | 1.48Å | |
| C3 | C7 | doub | 1.35Å | 1.35Å | |
| C4 | O5 | sing | 1.35Å | 1.36Å | |
| C4 | O6 | doub | 1.22Å | 1.19Å | |
| C7 | N8 | sing | 1.37Å | 1.48Å | |
| N8 | C9 | sing | 1.40Å | 1.38Å | |
| C9 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 102.8° | 103.1° |
| C1 | C2 | C3 | 109.6° | 102.0° |
| C2 | C1 | H1 | 111.8° | 110.7° |
| C2 | C1 | H1A | 113.2° | 110.7° |
| C1 | C2 | H2 | 109.4° | 110.9° |
| C1 | C2 | H2A | 109.4° | 110.9° |
| C1 | O5 | C4 | 113.3° | 109.2° |
| O5 | C1 | H1 | 111.8° | 110.7° |
| O5 | C1 | H1A | 113.2° | 110.7° |
| C2 | C3 | C4 | 104.4° | 106.1° |
| C2 | C3 | C7 | 132.2° | 127.0° |
| C3 | C2 | H2 | 109.4° | 110.9° |
| C3 | C2 | H2A | 109.4° | 111.0° |
| C4 | C3 | C7 | 123.4° | 127.0° |
| C3 | C4 | O5 | 109.8° | 111.5° |
| C3 | C4 | O6 | 125.4° | 124.3° |
| C3 | C7 | N8 | 123.1° | 120.0° |
| C3 | C7 | H7 | 118.4° | 120.0° |
| O5 | C4 | O6 | 124.8° | 124.2° |
| C7 | N8 | C9 | 124.0° | 120.0° |
| N8 | C7 | H7 | 118.4° | 120.0° |
| C7 | N8 | HN8 | 118.0° | 120.0° |
| N8 | C9 | C10 | 120.6° | 120.0° |
| N8 | C9 | C14 | 120.3° | 120.1° |
| C9 | N8 | HN8 | 118.0° | 120.1° |
| C10 | C9 | C14 | 119.1° | 119.9° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C9 | C14 | C13 | 120.3° | 119.9° |
| C9 | C14 | H14 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| H1 | C1 | H1A | 104.4° | 110.7° |
| H2 | C2 | H2A | 109.6° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | H1 | 120.0° | 118.4° |
| C2 | C1 | O5 | H1A | 122.5° | 118.4° |
| C1 | C2 | C3 | H2 | 120.0° | 118.2° |
| C1 | C2 | C3 | H2A | 119.9° | 118.2° |
| C1 | C2 | C3 | C4 | 3.7° | 15.0° |
| C1 | C2 | C3 | C7 | 176.0° | 165.0° |
| C2 | C1 | O5 | C4 | 1.8° | 28.4° |
| C2 | C1 | H1 | H1A | 122.7° | 123.1° |
| C1 | C2 | H2 | H2A | 119.9° | 123.7° |
| O5 | C1 | C2 | C3 | 3.4° | 25.5° |
| C1 | O5 | C4 | C3 | 0.4° | 19.8° |
| C1 | O5 | C4 | O6 | 179.7° | 160.2° |
| O5 | C1 | H1 | H1A | 122.7° | 123.2° |
| O5 | C1 | C2 | H2 | 116.6° | 143.6° |
| O5 | C1 | C2 | H2A | 123.3° | 92.8° |
| C2 | C3 | C4 | C7 | 179.7° | 180.0° |
| C2 | C3 | C4 | O5 | 2.5° | 1.8° |
| C2 | C3 | C4 | O6 | 177.6° | 178.2° |
| C2 | C3 | C7 | N8 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 116.6° | 143.9° |
| C3 | C2 | C1 | H1A | 125.9° | 93.0° |
| C3 | C2 | H2 | H2A | 119.9° | 123.7° |
| C2 | C3 | C7 | H7 | 179.9° | 180.0° |
| C3 | C4 | O5 | O6 | 179.9° | 180.0° |
| C4 | C3 | C7 | N8 | 179.8° | 179.9° |
| C4 | C3 | C2 | H2 | 116.4° | 133.2° |
| C4 | C3 | C2 | H2A | 123.6° | 103.2° |
| C4 | C3 | C7 | H7 | 0.2° | 0.0° |
| C7 | C3 | C4 | O5 | 177.2° | 178.2° |
| C7 | C3 | C4 | O6 | 2.7° | 1.8° |
| C3 | C7 | N8 | H7 | 180.0° | 179.9° |
| C3 | C7 | N8 | C9 | 165.5° | 180.0° |
| C7 | C3 | C2 | H2 | 63.9° | 46.8° |
| C7 | C3 | C2 | H2A | 56.1° | 76.8° |
| C3 | C7 | N8 | HN8 | 14.4° | 0.1° |
| C4 | O5 | C1 | H1 | 118.2° | 146.8° |
| C4 | O5 | C1 | H1A | 124.3° | 90.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 1.1° | 180.0° |
| C7 | N8 | C9 | C14 | 178.9° | 0.2° |
| N8 | C9 | C10 | C14 | 180.0° | 179.7° |
| N8 | C9 | C10 | C11 | 179.9° | 180.0° |
| N8 | C9 | C14 | C13 | 179.8° | 179.7° |
| C9 | N8 | C7 | H7 | 14.5° | 0.1° |
| N8 | C9 | C10 | H10 | 0.1° | 0.0° |
| N8 | C9 | C14 | H14 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.6° |
| C10 | C9 | N8 | HN8 | 178.9° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C14 | C13 | C12 | 0.1° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | N8 | HN8 | 1.1° | 179.7° |
| C14 | C9 | C10 | H10 | 180.0° | 179.8° |
| C9 | C14 | C13 | H13 | 179.9° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.4° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 123.4° | 98.0° |
| H1 | C1 | C2 | H2A | 3.4° | 25.6° |
| H1A | C1 | C2 | H2 | 5.9° | 25.2° |
| H1A | C1 | C2 | H2A | 114.2° | 148.8° |
| H7 | C7 | N8 | HN8 | 165.5° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
