U82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.41Å | |
| C14 | C16 | doub | 1.36Å | 1.35Å | Aromatic |
| C13 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | O | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| N1 | C16 | sing | 1.35Å | 1.34Å | Aromatic |
| O | C9 | sing | 1.34Å | 1.43Å | Aromatic |
| N2 | C17 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.42Å | |
| C18 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C15 | C14 | 108.1° | 108.1° |
| C15 | N | N1 | 107.7° | 108.6° |
| N | C15 | H19 | 126.0° | 126.0° |
| C15 | C14 | C13 | 126.4° | 126.2° |
| C15 | C14 | C16 | 108.2° | 107.5° |
| C14 | C15 | H19 | 126.0° | 126.0° |
| C11 | C12 | C13 | 119.5° | 119.6° |
| C12 | C11 | C10 | 120.4° | 118.4° |
| C12 | C11 | H16 | 119.8° | 120.8° |
| C11 | C12 | H17 | 120.3° | 120.2° |
| C12 | C13 | C14 | 121.6° | 119.6° |
| C12 | C13 | N2 | 118.0° | 120.9° |
| C13 | C12 | H17 | 120.2° | 120.2° |
| N | N1 | C16 | 108.5° | 108.2° |
| N | N1 | H1 | 125.8° | 125.9° |
| C11 | C10 | O | 130.5° | 133.3° |
| C11 | C10 | C17 | 120.9° | 119.0° |
| C10 | C11 | H16 | 119.8° | 120.8° |
| C13 | C14 | C16 | 125.4° | 126.2° |
| C14 | C13 | N2 | 120.4° | 119.5° |
| C14 | C16 | N1 | 107.6° | 107.6° |
| C14 | C16 | H18 | 126.2° | 126.2° |
| C13 | N2 | C17 | 121.9° | 121.2° |
| O | C10 | C17 | 108.6° | 107.7° |
| C10 | O | C9 | 107.5° | 111.0° |
| C10 | C17 | N2 | 119.3° | 120.9° |
| C10 | C17 | C8 | 108.4° | 105.3° |
| C16 | N1 | H1 | 125.8° | 125.9° |
| N1 | C16 | H18 | 126.2° | 126.1° |
| O | C9 | C8 | 107.5° | 110.0° |
| O | C9 | H15 | 126.3° | 125.0° |
| N2 | C17 | C8 | 132.3° | 133.8° |
| C17 | C8 | C9 | 108.0° | 106.0° |
| C17 | C8 | C7 | 127.5° | 127.0° |
| C9 | C8 | C7 | 124.6° | 127.0° |
| C8 | C9 | H15 | 126.3° | 125.1° |
| C8 | C7 | C18 | 120.9° | 120.2° |
| C8 | C7 | C6 | 121.6° | 120.1° |
| C7 | C18 | C19 | 121.2° | 119.9° |
| C18 | C7 | C6 | 117.4° | 119.7° |
| C7 | C18 | H14 | 119.4° | 120.0° |
| C18 | C19 | C4 | 121.1° | 120.1° |
| C18 | C19 | H13 | 119.4° | 119.9° |
| C19 | C18 | H14 | 119.4° | 120.0° |
| C7 | C6 | C5 | 121.1° | 119.9° |
| C7 | C6 | H6 | 119.4° | 120.1° |
| C19 | C4 | C5 | 117.9° | 120.2° |
| C19 | C4 | C1 | 120.4° | 119.9° |
| C4 | C19 | H13 | 119.5° | 120.0° |
| C6 | C5 | C4 | 121.2° | 120.1° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C3 | C1 | C4 | 109.0° | 109.5° |
| C3 | C1 | C | 109.0° | 109.5° |
| C3 | C1 | C2 | 108.8° | 109.4° |
| C1 | C3 | H7 | 109.5° | 109.5° |
| C1 | C3 | H8 | 109.5° | 109.4° |
| C1 | C3 | H9 | 109.5° | 109.4° |
| C5 | C4 | C1 | 121.7° | 119.9° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C4 | C1 | C | 110.8° | 109.5° |
| C4 | C1 | C2 | 111.1° | 109.4° |
| C | C1 | C2 | 108.2° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H4 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.4° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C15 | C14 | H19 | 180.0° | 179.6° |
| N | C15 | C14 | C13 | 180.0° | 179.9° |
| N | C15 | C14 | C16 | 0.0° | 0.4° |
| C15 | N | N1 | C16 | 0.2° | 0.0° |
| C15 | N | N1 | H1 | 179.8° | 179.7° |
| C15 | C14 | C13 | C12 | 2.1° | 0.5° |
| C14 | C15 | N | N1 | 0.1° | 0.3° |
| C15 | C14 | C13 | C16 | 180.0° | 179.5° |
| C15 | C14 | C13 | N2 | 179.1° | 179.1° |
| C15 | C14 | C16 | N1 | 0.2° | 0.4° |
| C15 | C14 | C16 | H18 | 179.9° | 179.6° |
| C11 | C12 | C13 | H17 | 180.0° | 179.7° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C13 | N2 | 0.4° | 0.4° |
| C12 | C11 | C10 | O | 179.0° | 180.0° |
| C12 | C11 | C10 | C17 | 0.0° | 0.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C12 | C13 | C14 | N2 | 178.9° | 179.6° |
| C12 | C13 | C14 | C16 | 178.0° | 180.0° |
| C12 | C13 | N2 | C17 | 0.5° | 0.3° |
| C13 | C12 | C11 | H16 | 179.8° | 179.7° |
| N | N1 | C16 | C14 | 0.2° | 0.2° |
| N | N1 | C16 | H1 | 180.0° | 179.7° |
| N | N1 | C16 | H18 | 179.8° | 179.7° |
| N1 | N | C15 | H19 | 179.9° | 179.9° |
| C11 | C10 | O | C17 | 179.2° | 180.0° |
| C11 | C10 | O | C9 | 179.4° | 180.0° |
| C11 | C10 | C17 | N2 | 0.0° | 0.1° |
| C11 | C10 | C17 | C8 | 179.5° | 179.8° |
| C10 | C11 | C12 | H17 | 179.8° | 180.0° |
| C13 | C14 | C16 | N1 | 179.9° | 180.0° |
| C14 | C13 | N2 | C17 | 179.4° | 179.9° |
| C14 | C13 | C12 | H17 | 0.7° | 0.3° |
| C13 | C14 | C16 | H18 | 0.1° | 0.0° |
| C13 | C14 | C15 | H19 | 0.0° | 0.3° |
| C16 | C14 | C13 | N2 | 0.9° | 0.5° |
| C14 | C16 | N1 | H18 | 180.0° | 180.0° |
| C14 | C16 | N1 | H1 | 179.7° | 180.0° |
| C16 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | N2 | C17 | C10 | 0.2° | 0.0° |
| C13 | N2 | C17 | C8 | 179.1° | 179.9° |
| N2 | C13 | C12 | H17 | 179.6° | 179.9° |
| O | C10 | C17 | N2 | 179.2° | 179.9° |
| O | C10 | C17 | C8 | 0.3° | 0.2° |
| C10 | O | C9 | C8 | 0.1° | 0.2° |
| C10 | O | C9 | H15 | 179.9° | 179.8° |
| O | C10 | C11 | H16 | 1.0° | 0.0° |
| C17 | C10 | O | C9 | 0.2° | 0.0° |
| C10 | C17 | N2 | C8 | 179.4° | 179.9° |
| C10 | C17 | C8 | C9 | 0.2° | 0.3° |
| C10 | C17 | C8 | C7 | 178.2° | 180.0° |
| C17 | C10 | C11 | H16 | 179.9° | 179.9° |
| O | C9 | C8 | C17 | 0.1° | 0.3° |
| O | C9 | C8 | H15 | 180.0° | 180.0° |
| O | C9 | C8 | C7 | 178.4° | 180.0° |
| N2 | C17 | C8 | C9 | 179.2° | 179.8° |
| N2 | C17 | C8 | C7 | 2.4° | 0.1° |
| C17 | C8 | C9 | C7 | 178.4° | 179.7° |
| C17 | C8 | C7 | C18 | 18.2° | 130.0° |
| C17 | C8 | C7 | C6 | 164.9° | 49.1° |
| C17 | C8 | C9 | H15 | 179.9° | 179.7° |
| C9 | C8 | C7 | C18 | 159.9° | 50.4° |
| C9 | C8 | C7 | C6 | 17.0° | 130.5° |
| C8 | C7 | C18 | C6 | 177.0° | 179.1° |
| C8 | C7 | C18 | C19 | 178.7° | 180.0° |
| C8 | C7 | C6 | C5 | 178.2° | 179.7° |
| C8 | C7 | C6 | H6 | 1.8° | 0.3° |
| C8 | C7 | C18 | H14 | 1.3° | 0.9° |
| C7 | C8 | C9 | H15 | 1.6° | 0.0° |
| C7 | C18 | C19 | H14 | 180.0° | 179.1° |
| C7 | C18 | C19 | C4 | 0.5° | 0.6° |
| C18 | C7 | C6 | C5 | 1.1° | 0.6° |
| C18 | C7 | C6 | H6 | 178.9° | 179.4° |
| C7 | C18 | C19 | H13 | 179.6° | 179.4° |
| C19 | C18 | C7 | C6 | 1.7° | 0.9° |
| C18 | C19 | C4 | H13 | 180.0° | 179.9° |
| C18 | C19 | C4 | C5 | 1.3° | 0.1° |
| C18 | C19 | C4 | C1 | 179.8° | 179.6° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | C7 | C18 | H14 | 178.3° | 179.9° |
| C19 | C4 | C5 | C6 | 1.8° | 0.2° |
| C19 | C4 | C1 | C3 | 71.6° | 119.7° |
| C19 | C4 | C5 | C1 | 178.5° | 179.7° |
| C19 | C4 | C1 | C | 48.3° | 120.3° |
| C19 | C4 | C1 | C2 | 168.6° | 0.3° |
| C19 | C4 | C5 | H5 | 178.2° | 179.7° |
| C4 | C19 | C18 | H14 | 179.5° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C1 | 179.7° | 179.9° |
| C3 | C1 | C4 | C5 | 106.8° | 60.0° |
| C3 | C1 | C4 | C | 119.9° | 120.0° |
| C3 | C1 | C4 | C2 | 119.8° | 120.0° |
| C3 | C1 | C | C2 | 118.1° | 120.0° |
| C3 | C1 | C2 | H2 | 180.0° | 180.0° |
| C3 | C1 | C2 | H3 | 60.0° | 60.0° |
| C3 | C1 | C2 | H4 | 60.0° | 60.0° |
| C1 | C3 | H7 | H8 | 120.0° | 120.0° |
| C1 | C3 | H7 | H9 | 120.0° | 120.0° |
| C1 | C3 | H8 | H9 | 120.0° | 119.9° |
| C3 | C1 | C | H10 | 180.0° | 60.0° |
| C3 | C1 | C | H11 | 60.0° | 60.0° |
| C3 | C1 | C | H12 | 60.0° | 180.0° |
| C5 | C4 | C1 | C | 133.2° | 60.0° |
| C5 | C4 | C1 | C2 | 13.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | C4 | C19 | H13 | 178.7° | 180.0° |
| C4 | C1 | C | C2 | 122.0° | 120.0° |
| C4 | C1 | C2 | H2 | 60.1° | 60.1° |
| C4 | C1 | C2 | H3 | 60.0° | 180.0° |
| C4 | C1 | C2 | H4 | 180.0° | 60.0° |
| C1 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C1 | C3 | H7 | 180.0° | 60.0° |
| C4 | C1 | C3 | H8 | 60.0° | 180.0° |
| C4 | C1 | C3 | H9 | 60.0° | 60.1° |
| C4 | C1 | C | H10 | 60.0° | 60.1° |
| C4 | C1 | C | H11 | 180.0° | 180.0° |
| C4 | C1 | C | H12 | 60.0° | 60.0° |
| C1 | C4 | C19 | H13 | 0.2° | 0.3° |
| C | C1 | C2 | H2 | 61.7° | 59.9° |
| C | C1 | C2 | H3 | 178.2° | 60.0° |
| C | C1 | C2 | H4 | 58.2° | 180.0° |
| C | C1 | C3 | H7 | 58.9° | 180.0° |
| C | C1 | C3 | H8 | 178.9° | 60.0° |
| C | C1 | C3 | H9 | 61.1° | 60.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H2 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | C3 | H7 | 58.8° | 60.0° |
| C2 | C1 | C3 | H8 | 61.2° | 60.1° |
| C2 | C1 | C3 | H9 | 178.8° | 180.0° |
| C2 | C1 | C | H10 | 61.9° | 180.0° |
| C2 | C1 | C | H11 | 58.1° | 60.0° |
| C2 | C1 | C | H12 | 178.1° | 60.0° |
| H1 | N1 | C16 | H18 | 0.3° | 0.0° |
| H2 | C2 | H3 | H4 | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C19 | C18 | H14 | 0.5° | 0.4° |
| H16 | C11 | C12 | H17 | 0.2° | 0.1° |
