U81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | N2 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.38Å | 1.39Å | |
| C2 | O1 | sing | 1.43Å | 1.45Å | |
| C14 | C13 | doub | 1.36Å | 1.44Å | |
| C14 | C15 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| O2 | C15 | doub | 1.22Å | 1.25Å | |
| C15 | C16 | sing | 1.42Å | 1.42Å | |
| O1 | C3 | sing | 1.36Å | 1.38Å | |
| N3 | C17 | sing | 1.40Å | 1.37Å | |
| C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.47Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | C19 | sing | 1.76Å | 1.73Å | Aromatic |
| C18 | C19 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | BR2 | sing | 1.89Å | 1.90Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.91Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| N3 | C13 | sing | 1.36Å | 1.39Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 114.4° | 109.5° |
| C11 | C12 | N2 | 112.1° | 109.5° |
| C12 | C11 | H4 | 108.2° | 109.5° |
| C12 | C11 | H5 | 108.2° | 109.5° |
| C11 | C12 | H10 | 108.8° | 109.5° |
| C11 | C12 | H11 | 108.8° | 109.5° |
| C11 | C10 | N1 | 113.0° | 109.5° |
| C10 | C11 | H4 | 108.2° | 109.5° |
| C10 | C11 | H5 | 108.2° | 109.5° |
| C11 | C10 | H8 | 108.6° | 109.5° |
| C11 | C10 | H9 | 108.6° | 109.5° |
| C12 | N2 | C13 | 124.5° | 120.0° |
| N2 | C12 | H10 | 108.8° | 109.5° |
| N2 | C12 | H11 | 108.8° | 109.4° |
| C12 | N2 | H14 | 105.6° | 120.0° |
| C10 | N1 | C9 | 117.4° | 111.0° |
| N1 | C10 | H8 | 108.6° | 109.5° |
| N1 | C10 | H9 | 108.6° | 109.5° |
| C10 | N1 | H12 | 107.5° | 111.0° |
| N1 | C9 | C1 | 112.7° | 109.4° |
| N1 | C9 | C8 | 112.2° | 109.4° |
| N1 | C9 | H7 | 107.4° | 109.4° |
| C9 | N1 | H12 | 107.4° | 111.0° |
| C2 | C1 | C9 | 110.4° | 108.3° |
| C1 | C2 | O1 | 114.6° | 108.1° |
| C2 | C1 | H15 | 109.2° | 109.7° |
| C2 | C1 | H16 | 109.3° | 109.7° |
| C1 | C2 | H17 | 108.2° | 109.7° |
| C1 | C2 | H18 | 108.2° | 109.8° |
| C1 | C9 | C8 | 110.3° | 109.7° |
| C1 | C9 | H7 | 106.9° | 109.5° |
| C9 | C1 | H15 | 109.2° | 110.0° |
| C9 | C1 | H16 | 109.2° | 109.4° |
| N2 | C13 | C14 | 123.1° | 119.4° |
| C13 | N2 | H14 | 105.6° | 120.0° |
| N2 | C13 | N3 | 116.9° | 119.4° |
| C2 | O1 | C3 | 118.8° | 117.6° |
| O1 | C2 | H17 | 108.2° | 109.5° |
| O1 | C2 | H18 | 108.2° | 110.1° |
| C13 | C14 | C15 | 119.8° | 119.5° |
| C13 | C14 | H1 | 120.1° | 120.2° |
| C14 | C13 | N3 | 119.9° | 121.2° |
| C14 | C15 | O2 | 118.2° | 120.4° |
| C14 | C15 | C16 | 118.7° | 119.2° |
| C15 | C14 | H1 | 120.1° | 120.3° |
| C9 | C8 | C3 | 120.6° | 121.4° |
| C9 | C8 | C7 | 120.8° | 118.8° |
| C8 | C9 | H7 | 107.0° | 109.4° |
| O2 | C15 | C16 | 123.1° | 120.4° |
| C15 | C16 | C17 | 120.0° | 119.8° |
| C15 | C16 | S1 | 129.4° | 130.6° |
| O1 | C3 | C8 | 122.9° | 121.8° |
| O1 | C3 | C4 | 116.5° | 118.5° |
| N3 | C17 | C16 | 120.6° | 118.8° |
| N3 | C17 | C18 | 128.0° | 128.3° |
| C17 | N3 | C13 | 120.9° | 121.6° |
| C17 | N3 | H2 | 119.5° | 119.2° |
| C3 | C8 | C7 | 118.5° | 119.8° |
| C8 | C3 | C4 | 120.7° | 119.7° |
| C8 | C7 | C6 | 120.6° | 120.3° |
| C8 | C7 | H6 | 119.7° | 119.8° |
| C17 | C16 | S1 | 110.6° | 109.6° |
| C16 | C17 | C18 | 111.4° | 112.9° |
| C16 | S1 | C19 | 92.1° | 91.3° |
| C3 | C4 | BR2 | 120.9° | 119.9° |
| C3 | C4 | C5 | 119.6° | 120.2° |
| C17 | C18 | C19 | 111.9° | 115.9° |
| C17 | C18 | H19 | 124.0° | 122.1° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | BR1 | 120.1° | 120.0° |
| C6 | C7 | H6 | 119.7° | 119.8° |
| S1 | C19 | C18 | 113.8° | 110.3° |
| S1 | C19 | H20 | 123.1° | 124.8° |
| C19 | C18 | H19 | 124.1° | 122.0° |
| C18 | C19 | H20 | 123.1° | 124.9° |
| BR2 | C4 | C5 | 119.5° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| C5 | C6 | BR1 | 119.0° | 120.0° |
| C6 | C5 | H3 | 120.1° | 120.0° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.4° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.8° |
| H17 | C2 | H18 | 109.5° | 109.7° |
| C13 | N3 | H2 | 119.5° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H4 | 120.8° | 120.0° |
| C12 | C11 | C10 | H5 | 120.7° | 120.0° |
| C11 | C12 | N2 | H10 | 120.4° | 120.1° |
| C11 | C12 | N2 | H11 | 120.4° | 120.0° |
| C12 | C11 | C10 | N1 | 163.3° | 180.0° |
| C11 | C12 | N2 | C13 | 174.8° | 180.0° |
| C12 | C11 | H4 | H5 | 117.7° | 120.0° |
| C12 | C11 | C10 | H8 | 76.1° | 60.0° |
| C12 | C11 | C10 | H9 | 42.8° | 60.0° |
| C11 | C12 | H10 | H11 | 118.8° | 120.0° |
| C11 | C12 | N2 | H14 | 63.2° | 0.0° |
| C10 | C11 | C12 | N2 | 86.0° | 180.0° |
| C11 | C10 | N1 | H8 | 120.6° | 120.0° |
| C11 | C10 | N1 | H9 | 120.6° | 120.0° |
| C11 | C10 | N1 | C9 | 175.9° | 174.8° |
| C10 | C11 | H4 | H5 | 117.7° | 120.0° |
| C11 | C10 | H8 | H9 | 118.4° | 120.0° |
| C10 | C11 | C12 | H10 | 34.4° | 60.0° |
| C10 | C11 | C12 | H11 | 153.6° | 60.0° |
| C11 | C10 | N1 | H12 | 63.0° | 61.2° |
| C12 | N2 | C13 | H14 | 122.0° | 180.0° |
| C12 | N2 | C13 | C14 | 11.8° | 180.0° |
| N2 | C12 | C11 | H4 | 34.8° | 60.0° |
| N2 | C12 | C11 | H5 | 153.3° | 60.0° |
| N2 | C12 | H10 | H11 | 118.8° | 120.0° |
| C12 | N2 | C13 | N3 | 165.1° | 0.0° |
| C10 | N1 | C9 | H12 | 121.1° | 124.0° |
| C10 | N1 | C9 | C1 | 166.8° | 84.2° |
| C10 | N1 | C9 | C8 | 68.0° | 155.6° |
| N1 | C10 | C11 | H4 | 42.6° | 60.0° |
| N1 | C10 | C11 | H5 | 75.9° | 59.9° |
| C10 | N1 | C9 | H7 | 49.4° | 35.7° |
| N1 | C10 | H8 | H9 | 118.4° | 120.0° |
| N1 | C9 | C1 | C2 | 78.0° | 168.3° |
| N1 | C9 | C1 | C8 | 126.3° | 120.1° |
| N1 | C9 | C1 | H7 | 117.7° | 119.9° |
| N1 | C9 | C8 | H7 | 117.6° | 119.9° |
| N1 | C9 | C8 | C3 | 104.3° | 138.0° |
| N1 | C9 | C8 | C7 | 80.4° | 42.8° |
| C9 | N1 | C10 | H8 | 55.3° | 54.8° |
| C9 | N1 | C10 | H9 | 63.5° | 65.2° |
| N1 | C9 | C1 | H15 | 161.9° | 48.3° |
| N1 | C9 | C1 | H16 | 42.1° | 72.3° |
| C2 | C1 | C9 | H15 | 120.1° | 119.9° |
| C2 | C1 | C9 | H16 | 120.1° | 119.5° |
| C1 | C2 | O1 | H17 | 120.7° | 119.4° |
| C1 | C2 | O1 | H18 | 120.7° | 119.9° |
| C2 | C1 | C9 | C8 | 48.3° | 48.2° |
| C1 | C2 | O1 | C3 | 27.9° | 50.2° |
| C2 | C1 | C9 | H7 | 164.2° | 71.8° |
| C2 | C1 | H15 | H16 | 119.6° | 120.6° |
| C1 | C2 | H17 | H18 | 117.7° | 120.6° |
| C9 | C1 | C2 | O1 | 53.2° | 65.1° |
| C1 | C9 | C8 | H7 | 115.9° | 120.1° |
| C1 | C9 | C8 | C3 | 22.2° | 18.0° |
| C1 | C9 | C8 | C7 | 153.1° | 162.8° |
| C1 | C9 | N1 | H12 | 72.1° | 151.8° |
| C9 | C1 | H15 | H16 | 119.6° | 120.4° |
| C9 | C1 | C2 | H17 | 67.6° | 175.6° |
| C9 | C1 | C2 | H18 | 173.9° | 55.0° |
| N2 | C13 | C14 | N3 | 176.8° | 180.0° |
| N2 | C13 | C14 | C15 | 177.3° | 180.0° |
| N2 | C13 | N3 | C17 | 177.2° | 180.0° |
| N2 | C13 | C14 | H1 | 2.7° | 0.3° |
| C13 | N2 | C12 | H10 | 54.4° | 60.0° |
| C13 | N2 | C12 | H11 | 64.9° | 60.0° |
| N2 | C13 | N3 | H2 | 2.8° | 0.0° |
| C2 | O1 | C3 | C8 | 1.3° | 18.6° |
| C2 | O1 | C3 | C4 | 178.6° | 162.2° |
| O1 | C2 | C1 | H15 | 66.9° | 55.1° |
| O1 | C2 | C1 | H16 | 173.3° | 175.7° |
| O1 | C2 | H17 | H18 | 117.7° | 120.9° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | O2 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | N3 | C17 | 0.2° | 0.0° |
| C14 | C13 | N2 | H14 | 110.2° | 0.0° |
| C14 | C13 | N3 | H2 | 179.8° | 180.0° |
| C14 | C15 | O2 | C16 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | S1 | 178.3° | 179.9° |
| C15 | C14 | C13 | N3 | 0.5° | 0.0° |
| C9 | C8 | C3 | O1 | 3.9° | 1.4° |
| C9 | C8 | C3 | C7 | 175.3° | 179.2° |
| C9 | C8 | C3 | C4 | 176.0° | 179.4° |
| C9 | C8 | C7 | C6 | 177.7° | 179.3° |
| C9 | C8 | C7 | H6 | 2.3° | 0.7° |
| C8 | C9 | N1 | H12 | 53.2° | 31.6° |
| C8 | C9 | C1 | H15 | 71.9° | 71.7° |
| C8 | C9 | C1 | H16 | 168.4° | 167.7° |
| O2 | C15 | C16 | C17 | 179.9° | 180.0° |
| O2 | C15 | C16 | S1 | 1.3° | 0.0° |
| O2 | C15 | C14 | H1 | 0.3° | 0.3° |
| C15 | C16 | C17 | N3 | 0.1° | 0.0° |
| C15 | C16 | C17 | S1 | 179.0° | 180.0° |
| C15 | C16 | C17 | C18 | 178.6° | 180.0° |
| C15 | C16 | S1 | C19 | 176.1° | 180.0° |
| C16 | C15 | C14 | H1 | 179.4° | 179.7° |
| O1 | C3 | C8 | C4 | 179.9° | 179.2° |
| O1 | C3 | C8 | C7 | 179.2° | 179.4° |
| O1 | C3 | C4 | BR2 | 0.4° | 0.7° |
| O1 | C3 | C4 | C5 | 178.3° | 179.6° |
| C3 | O1 | C2 | H17 | 92.8° | 169.6° |
| C3 | O1 | C2 | H18 | 148.7° | 69.7° |
| N3 | C17 | C16 | C18 | 178.5° | 180.0° |
| N3 | C17 | C16 | S1 | 178.9° | 179.9° |
| N3 | C17 | C18 | C19 | 175.3° | 180.0° |
| N3 | C17 | C18 | H19 | 4.7° | 0.0° |
| C17 | N3 | C13 | H2 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 2.4° | 0.1° |
| C8 | C3 | C4 | BR2 | 179.6° | 179.9° |
| C8 | C3 | C4 | C5 | 1.8° | 0.4° |
| C3 | C8 | C7 | H6 | 177.6° | 179.9° |
| C3 | C8 | C9 | H7 | 138.1° | 102.1° |
| C7 | C8 | C3 | C4 | 0.7° | 0.2° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.6° | 0.0° |
| C8 | C7 | C6 | BR1 | 178.5° | 180.0° |
| C7 | C8 | C9 | H7 | 37.1° | 77.1° |
| C17 | C16 | S1 | C19 | 2.8° | 0.1° |
| C16 | C17 | C18 | C19 | 3.1° | 0.0° |
| C16 | C17 | C18 | H19 | 176.9° | 179.9° |
| C16 | C17 | N3 | C13 | 0.0° | 0.0° |
| C16 | C17 | N3 | H2 | 180.0° | 180.0° |
| S1 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | S1 | C19 | C18 | 4.7° | 0.1° |
| C16 | S1 | C19 | H20 | 175.3° | 180.0° |
| C3 | C4 | BR2 | C5 | 177.9° | 179.7° |
| C3 | C4 | C5 | C6 | 2.6° | 0.3° |
| C3 | C4 | C5 | H3 | 177.4° | 179.8° |
| C17 | C18 | C19 | S1 | 5.3° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | H20 | 174.7° | 180.0° |
| C18 | C17 | N3 | C13 | 178.2° | 180.0° |
| C18 | C17 | N3 | H2 | 1.8° | 0.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.1° |
| C7 | C6 | C5 | BR1 | 179.9° | 180.0° |
| C7 | C6 | C5 | H3 | 179.1° | 180.0° |
| S1 | C19 | C18 | H20 | 180.0° | 179.9° |
| S1 | C19 | C18 | H19 | 174.7° | 179.9° |
| BR2 | C4 | C5 | C6 | 179.5° | 180.0° |
| BR2 | C4 | C5 | H3 | 0.5° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | BR1 | 179.0° | 179.9° |
| C5 | C6 | C7 | H6 | 178.4° | 180.0° |
| BR1 | C6 | C5 | H3 | 1.0° | 0.0° |
| BR1 | C6 | C7 | H6 | 1.5° | 0.0° |
| H1 | C14 | C13 | N3 | 179.5° | 179.7° |
| H4 | C11 | C10 | H8 | 163.1° | 60.0° |
| H4 | C11 | C10 | H9 | 78.0° | 180.0° |
| H4 | C11 | C12 | H10 | 155.2° | 180.0° |
| H4 | C11 | C12 | H11 | 85.6° | 60.0° |
| H5 | C11 | C10 | H8 | 44.6° | 180.0° |
| H5 | C11 | C10 | H9 | 163.5° | 60.0° |
| H5 | C11 | C12 | H10 | 86.3° | 60.1° |
| H5 | C11 | C12 | H11 | 32.9° | 179.9° |
| H7 | C9 | N1 | H12 | 170.5° | 88.2° |
| H7 | C9 | C1 | H15 | 44.1° | 168.3° |
| H7 | C9 | C1 | H16 | 75.6° | 47.6° |
| H8 | C10 | N1 | H12 | 176.5° | 178.8° |
| H9 | C10 | N1 | H12 | 57.6° | 58.8° |
| H10 | C12 | N2 | H14 | 176.4° | 120.1° |
| H11 | C12 | N2 | H14 | 57.2° | 120.0° |
| H14 | N2 | C13 | N3 | 72.9° | 180.0° |
| H15 | C1 | C2 | H17 | 172.3° | 64.3° |
| H15 | C1 | C2 | H18 | 53.8° | 175.1° |
| H16 | C1 | C2 | H17 | 52.5° | 56.4° |
| H16 | C1 | C2 | H18 | 66.0° | 64.3° |
| H19 | C18 | C19 | H20 | 5.3° | 0.0° |
