BYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C4 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | O3 | sing | 1.34Å | 1.26Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N6 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C9 | C7 | sing | 1.48Å | 1.53Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C4 | 122.6° | 120.0° |
| O1 | C2 | O3 | 117.9° | 120.0° |
| C4 | C2 | O3 | 119.4° | 120.0° |
| C2 | C4 | C5 | 110.5° | 109.5° |
| C2 | C4 | H4 | 109.1° | 109.5° |
| C2 | C4 | H4A | 108.9° | 109.5° |
| C2 | O3 | HO3 | 109.5° | 117.0° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C5 | C4 | H4A | 108.9° | 109.4° |
| C4 | C5 | N6 | 112.2° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C4 | C5 | H5A | 107.9° | 109.5° |
| H4 | C4 | H4A | 110.3° | 109.5° |
| N6 | C5 | H5 | 108.6° | 109.5° |
| N6 | C5 | H5A | 108.0° | 109.5° |
| C5 | N6 | C7 | 124.5° | 120.0° |
| C5 | N6 | HN6 | 117.7° | 120.0° |
| H5 | C5 | H5A | 111.6° | 109.4° |
| C7 | N6 | HN6 | 117.8° | 120.0° |
| N6 | C7 | C9 | 117.8° | 120.0° |
| N6 | C7 | O8 | 123.9° | 120.0° |
| C9 | C7 | O8 | 118.3° | 120.0° |
| C7 | C9 | C10 | 118.8° | 120.1° |
| C7 | C9 | C14 | 121.8° | 120.2° |
| C10 | C9 | C14 | 119.4° | 119.7° |
| C9 | C10 | C11 | 119.0° | 119.9° |
| C9 | C10 | H10 | 120.5° | 120.1° |
| C9 | C14 | C13 | 121.8° | 119.9° |
| C9 | C14 | H14 | 119.1° | 120.1° |
| C13 | C14 | H14 | 119.1° | 120.1° |
| C14 | C13 | C12 | 118.4° | 120.1° |
| C14 | C13 | H13 | 120.8° | 119.9° |
| C12 | C13 | H13 | 120.8° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C13 | C12 | H12 | 119.9° | 119.8° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C12 | C11 | C10 | 121.2° | 120.1° |
| C12 | C11 | H11 | 119.4° | 119.9° |
| C10 | C11 | H11 | 119.4° | 119.9° |
| C11 | C10 | H10 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C4 | O3 | 179.8° | 179.7° |
| O1 | C2 | C4 | C5 | 120.6° | 0.3° |
| O1 | C2 | C4 | H4 | 0.6° | 119.7° |
| O1 | C2 | C4 | H4A | 119.8° | 120.2° |
| O1 | C2 | O3 | HO3 | 0.0° | 0.3° |
| C2 | C4 | C5 | H4 | 120.0° | 120.0° |
| C2 | C4 | C5 | H4A | 119.6° | 120.0° |
| C2 | C4 | H4 | H4A | 119.6° | 120.0° |
| C2 | C4 | C5 | N6 | 73.6° | 180.0° |
| C2 | C4 | C5 | H5 | 166.4° | 60.0° |
| C2 | C4 | C5 | H5A | 45.2° | 60.0° |
| C4 | C2 | O3 | HO3 | 179.8° | 180.0° |
| O3 | C2 | C4 | C5 | 59.3° | 180.0° |
| O3 | C2 | C4 | H4 | 179.3° | 60.0° |
| O3 | C2 | C4 | H4A | 60.3° | 60.0° |
| C5 | C4 | H4 | H4A | 119.6° | 119.9° |
| C4 | C5 | N6 | H5 | 120.0° | 120.0° |
| C4 | C5 | N6 | H5A | 118.8° | 120.0° |
| C4 | C5 | H5 | H5A | 118.9° | 119.9° |
| C4 | C5 | N6 | C7 | 105.9° | 180.0° |
| C4 | C5 | N6 | HN6 | 74.1° | 0.0° |
| H4 | C4 | C5 | N6 | 46.4° | 60.0° |
| H4 | C4 | C5 | H5 | 73.6° | NaN° |
| H4 | C4 | C5 | H5A | 165.2° | 60.1° |
| H4A | C4 | C5 | N6 | 166.8° | 60.0° |
| H4A | C4 | C5 | H5 | 46.8° | 60.0° |
| H4A | C4 | C5 | H5A | 74.4° | 180.0° |
| N6 | C5 | H5 | H5A | 118.9° | 120.0° |
| C5 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C5 | N6 | C7 | C9 | 174.2° | 180.0° |
| C5 | N6 | C7 | O8 | 5.9° | 0.0° |
| H5 | C5 | N6 | C7 | 134.1° | 60.0° |
| H5 | C5 | N6 | HN6 | 45.9° | 120.0° |
| H5A | C5 | N6 | C7 | 12.9° | 60.0° |
| H5A | C5 | N6 | HN6 | 167.1° | 120.0° |
| N6 | C7 | C9 | O8 | 180.0° | 180.0° |
| N6 | C7 | C9 | C10 | 27.6° | 0.3° |
| N6 | C7 | C9 | C14 | 152.4° | 180.0° |
| HN6 | N6 | C7 | C9 | 5.8° | 0.0° |
| HN6 | N6 | C7 | O8 | 174.2° | 180.0° |
| C7 | C9 | C10 | C14 | 180.0° | 179.7° |
| C7 | C9 | C14 | C13 | 179.8° | 180.0° |
| C7 | C9 | C14 | H14 | 0.2° | 0.0° |
| C7 | C9 | C10 | C11 | 179.8° | 179.7° |
| C7 | C9 | C10 | H10 | 0.1° | 0.3° |
| O8 | C7 | C9 | C10 | 152.4° | 179.7° |
| O8 | C7 | C9 | C14 | 27.5° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.2° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.4° |
| C9 | C10 | C11 | H11 | 179.7° | 179.7° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | H13 | 179.7° | 180.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.6° |
| C14 | C9 | C10 | H10 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | H12 | 179.3° | 179.9° |
| H14 | C14 | C13 | C12 | 179.8° | 180.0° |
| H14 | C14 | C13 | H13 | 0.3° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.7° | 0.3° |
| C13 | C12 | C11 | H11 | 179.2° | 180.0° |
| H13 | C13 | C12 | C11 | 179.3° | 180.0° |
| H13 | C13 | C12 | H12 | 0.7° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| H12 | C12 | C11 | C10 | 179.2° | 179.8° |
| H12 | C12 | C11 | H11 | 0.8° | 0.1° |
| H11 | C11 | C10 | H10 | 0.4° | 0.3° |
