BUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.41Å | |
| C14 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.41Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.46Å | 1.52Å | |
| O3 | C10 | sing | 1.36Å | 1.41Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.51Å | |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O2 | doub | 1.22Å | 1.40Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | O4 | sing | 1.36Å | 1.41Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| O | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C14 | 119.5° | 119.9° |
| O | C | C1 | 120.9° | 119.8° |
| C | O | H14 | 109.5° | 114.0° |
| C | C14 | C13 | 120.3° | 120.2° |
| C14 | C | C1 | 119.6° | 120.2° |
| C | C14 | H13 | 119.8° | 119.9° |
| C14 | C13 | C3 | 120.1° | 120.0° |
| C14 | C13 | H12 | 120.0° | 120.0° |
| C13 | C14 | H13 | 119.8° | 119.9° |
| C | C1 | O1 | 119.5° | 120.0° |
| C | C1 | C2 | 120.2° | 120.0° |
| C13 | C3 | C2 | 119.9° | 119.8° |
| C13 | C3 | C4 | 119.8° | 120.1° |
| C3 | C13 | H12 | 120.0° | 120.0° |
| O1 | C1 | C2 | 120.2° | 120.0° |
| C1 | O1 | H11 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.9° | 119.8° |
| C1 | C2 | H10 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | H10 | 120.1° | 120.1° |
| C3 | C4 | C5 | 123.6° | 120.0° |
| C3 | C4 | H9 | 118.2° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.2° |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C8 | C9 | H6 | 120.1° | 119.9° |
| C9 | C8 | H7 | 120.2° | 120.0° |
| C9 | C10 | O3 | 121.1° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.2° |
| C10 | C9 | H6 | 120.1° | 119.9° |
| C8 | C7 | C6 | 119.3° | 120.2° |
| C8 | C7 | C12 | 120.2° | 119.7° |
| C7 | C8 | H7 | 120.1° | 120.0° |
| C4 | C5 | C6 | 115.2° | 120.0° |
| C4 | C5 | H8 | 122.4° | 120.0° |
| C5 | C4 | H9 | 118.2° | 120.0° |
| C5 | C6 | C7 | 115.9° | 120.0° |
| C5 | C6 | O2 | 112.6° | 120.0° |
| C6 | C5 | H8 | 122.4° | 120.0° |
| O3 | C10 | C11 | 118.6° | 119.9° |
| C10 | O3 | H5 | 109.5° | 114.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H4 | 120.0° | 119.9° |
| C6 | C7 | C12 | 120.5° | 120.1° |
| C7 | C6 | O2 | 114.2° | 120.0° |
| C7 | C12 | C11 | 120.1° | 119.8° |
| C7 | C12 | O4 | 122.0° | 120.1° |
| C11 | C12 | O4 | 117.9° | 120.1° |
| C12 | C11 | H4 | 120.1° | 120.0° |
| C12 | O4 | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C14 | C1 | 179.5° | 179.2° |
| O | C | C14 | C13 | 179.4° | 180.0° |
| O | C | C1 | O1 | 0.6° | 0.3° |
| O | C | C1 | C2 | 179.3° | 179.8° |
| O | C | C14 | H13 | 0.6° | 0.7° |
| C | C14 | C13 | H13 | 180.0° | 179.3° |
| C | C14 | C13 | C3 | 0.3° | 0.5° |
| C14 | C | C1 | O1 | 179.9° | 179.5° |
| C14 | C | C1 | C2 | 0.1° | 0.5° |
| C | C14 | C13 | H12 | 179.7° | 179.5° |
| C14 | C | O | H14 | 180.0° | 90.0° |
| C13 | C14 | C | C1 | 0.1° | 0.8° |
| C14 | C13 | C3 | H12 | 180.0° | 180.0° |
| C14 | C13 | C3 | C2 | 0.7° | 0.0° |
| C14 | C13 | C3 | C4 | 179.2° | 179.7° |
| C | C1 | O1 | C2 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 0.5° | 0.0° |
| C | C1 | C2 | H10 | 179.5° | 180.0° |
| C | C1 | O1 | H11 | 180.0° | 90.0° |
| C1 | C | C14 | H13 | 179.9° | 180.0° |
| C1 | C | O | H14 | 0.5° | 90.7° |
| C13 | C3 | C2 | C1 | 0.8° | 0.3° |
| C13 | C3 | C2 | C4 | 178.5° | 179.7° |
| C13 | C3 | C4 | C5 | 5.6° | 0.3° |
| C13 | C3 | C4 | H9 | 174.4° | 179.7° |
| C13 | C3 | C2 | H10 | 179.2° | 179.8° |
| C3 | C13 | C14 | H13 | 179.6° | 179.8° |
| O1 | C1 | C2 | C3 | 179.6° | 180.0° |
| O1 | C1 | C2 | H10 | 0.4° | 0.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | C1 | O1 | H11 | 0.0° | 90.0° |
| C2 | C3 | C4 | C5 | 175.9° | 180.0° |
| C2 | C3 | C4 | H9 | 4.1° | 0.0° |
| C2 | C3 | C13 | H12 | 179.3° | 180.0° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C3 | C4 | C5 | H8 | 0.8° | 0.1° |
| C4 | C3 | C2 | H10 | 0.7° | 0.1° |
| C4 | C3 | C13 | H12 | 0.8° | 0.3° |
| C8 | C9 | C10 | H6 | 180.0° | 179.4° |
| C9 | C8 | C7 | H7 | 180.0° | 179.4° |
| C8 | C9 | C10 | O3 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C8 | C7 | C6 | 179.2° | 179.7° |
| C9 | C8 | C7 | C12 | 0.7° | 0.6° |
| C10 | C9 | C8 | C7 | 0.9° | 0.6° |
| C9 | C10 | O3 | C11 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H4 | 179.7° | 180.0° |
| C9 | C10 | O3 | H5 | 180.0° | 90.0° |
| C10 | C9 | C8 | H7 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 13.3° | 0.0° |
| C8 | C7 | C6 | C12 | 178.5° | 179.7° |
| C8 | C7 | C6 | O2 | 146.8° | 179.7° |
| C8 | C7 | C12 | C11 | 0.1° | 0.3° |
| C8 | C7 | C12 | O4 | 179.8° | 179.7° |
| C7 | C8 | C9 | H6 | 179.0° | 180.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 177.2° | 179.7° |
| C4 | C5 | C6 | O2 | 48.7° | 0.0° |
| C5 | C6 | C7 | O2 | 133.4° | 179.7° |
| C5 | C6 | C7 | C12 | 168.2° | 179.7° |
| C6 | C5 | C4 | H9 | 0.8° | 0.0° |
| O3 | C10 | C11 | C12 | 179.4° | 180.0° |
| O3 | C10 | C11 | H4 | 0.6° | 0.1° |
| O3 | C10 | C9 | H6 | 0.1° | 0.2° |
| C10 | C11 | C12 | C7 | 0.4° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | O4 | 179.7° | 180.0° |
| C11 | C10 | O3 | H5 | 0.3° | 90.0° |
| C11 | C10 | C9 | H6 | 179.5° | 179.7° |
| C6 | C7 | C12 | C11 | 178.5° | 180.0° |
| C6 | C7 | C12 | O4 | 1.4° | 0.0° |
| C6 | C7 | C8 | H7 | 0.8° | 0.3° |
| C7 | C6 | C5 | H8 | 2.8° | 0.3° |
| C12 | C7 | C6 | O2 | 34.8° | 0.0° |
| C7 | C12 | C11 | O4 | 179.9° | 180.0° |
| C7 | C12 | O4 | H3 | 14.8° | 89.9° |
| C7 | C12 | C11 | H4 | 179.5° | 180.0° |
| C12 | C7 | C8 | H7 | 179.3° | 180.0° |
| O2 | C6 | C5 | H8 | 131.3° | 180.0° |
| C11 | C12 | O4 | H3 | 165.4° | 90.0° |
| O4 | C12 | C11 | H4 | 0.3° | 0.0° |
| H6 | C9 | C8 | H7 | 0.9° | 0.6° |
| H8 | C5 | C4 | H9 | 179.2° | 179.9° |
| H12 | C13 | C14 | H13 | 0.3° | 0.3° |
