NU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C17 | sing | 1.35Å | 1.31Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.43Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | F2 | sing | 1.35Å | 1.34Å | |
| O1 | C5 | doub | 1.22Å | 1.20Å | |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.33Å | |
| N3 | C4 | sing | 1.38Å | 1.41Å | |
| C5 | N4 | sing | 1.35Å | 1.42Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C10 | sing | 1.40Å | 1.39Å | |
| N4 | S1 | sing | 1.68Å | 1.65Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | S1 | sing | 1.77Å | 1.72Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O5 | sing | 1.43Å | 1.41Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C11 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C8 | O5 | sing | 1.36Å | 1.37Å | |
| C8 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.37Å | Aromatic |
| C7 | O4 | sing | 1.36Å | 1.39Å | |
| O4 | C19 | sing | 1.43Å | 1.41Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C17 | C18 | 118.6° | 120.1° |
| F3 | C17 | C16 | 119.2° | 119.9° |
| C17 | C18 | C13 | 119.9° | 120.0° |
| C18 | C17 | C16 | 122.2° | 120.0° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| C18 | C13 | F1 | 117.8° | 120.0° |
| C18 | C13 | C14 | 119.4° | 120.0° |
| C13 | C18 | H9 | 120.1° | 120.0° |
| C17 | C16 | C12 | 117.9° | 120.0° |
| C17 | C16 | C15 | 118.3° | 120.0° |
| F1 | C13 | C14 | 122.9° | 120.0° |
| C13 | C14 | C15 | 120.8° | 119.9° |
| C13 | C14 | H8 | 119.6° | 120.0° |
| C12 | C16 | C15 | 123.8° | 120.0° |
| C16 | C12 | N3 | 113.4° | 109.4° |
| C16 | C12 | H6 | 108.5° | 109.5° |
| C16 | C12 | H7 | 108.5° | 109.5° |
| C16 | C15 | C14 | 119.4° | 120.0° |
| C16 | C15 | F2 | 120.8° | 120.0° |
| C12 | N3 | C5 | 118.3° | 114.6° |
| C12 | N3 | C4 | 116.5° | 114.6° |
| N3 | C12 | H6 | 108.5° | 109.4° |
| N3 | C12 | H7 | 108.5° | 109.5° |
| C14 | C15 | F2 | 119.8° | 120.0° |
| C15 | C14 | H8 | 119.6° | 120.0° |
| O1 | C5 | N3 | 124.5° | 116.7° |
| O1 | C5 | N4 | 119.5° | 116.8° |
| C3 | N1 | C4 | 117.3° | 121.7° |
| N1 | C3 | C2 | 123.6° | 121.9° |
| N1 | C3 | H14 | 118.2° | 119.1° |
| N1 | C4 | N3 | 119.2° | 121.3° |
| N1 | C4 | C6 | 123.4° | 118.6° |
| C5 | N3 | C4 | 124.5° | 130.7° |
| N3 | C5 | N4 | 116.0° | 126.5° |
| N3 | C4 | C6 | 117.4° | 120.2° |
| C5 | N4 | C10 | 116.0° | 122.7° |
| C5 | N4 | S1 | 121.8° | 114.7° |
| C3 | C2 | C1 | 118.7° | 118.7° |
| C3 | C2 | H13 | 120.6° | 120.6° |
| C2 | C3 | H14 | 118.2° | 119.0° |
| C4 | C6 | C1 | 118.5° | 121.7° |
| C4 | C6 | S1 | 119.8° | 115.3° |
| C10 | N4 | S1 | 120.8° | 122.7° |
| N4 | C10 | C9 | 119.5° | 120.4° |
| N4 | C10 | C11 | 122.2° | 120.4° |
| N4 | S1 | C6 | 99.7° | 112.6° |
| N4 | S1 | O3 | 102.7° | 105.5° |
| N4 | S1 | O2 | 107.4° | 105.6° |
| C2 | C1 | C6 | 118.5° | 117.5° |
| C2 | C1 | H4 | 120.8° | 121.2° |
| C1 | C2 | H13 | 120.6° | 120.6° |
| C1 | C6 | S1 | 121.7° | 123.0° |
| C6 | C1 | H4 | 120.7° | 121.3° |
| C6 | S1 | O3 | 110.0° | 105.5° |
| C6 | S1 | O2 | 111.5° | 105.6° |
| C9 | C10 | C11 | 118.1° | 119.1° |
| C10 | C9 | C8 | 120.2° | 118.4° |
| C10 | C9 | H15 | 119.9° | 120.8° |
| C10 | C11 | N2 | 123.1° | 120.9° |
| C10 | C11 | H5 | 118.5° | 119.6° |
| C9 | C8 | O5 | 120.3° | 120.4° |
| C9 | C8 | C7 | 119.1° | 119.1° |
| C8 | C9 | H15 | 119.9° | 120.8° |
| C20 | O5 | C8 | 118.6° | 117.0° |
| O5 | C20 | H1 | 109.5° | 109.5° |
| O5 | C20 | H2 | 109.5° | 109.5° |
| O5 | C20 | H3 | 109.5° | 109.5° |
| O3 | S1 | O2 | 122.6° | 122.2° |
| C11 | N2 | C7 | 118.2° | 121.7° |
| N2 | C11 | H5 | 118.4° | 119.5° |
| O5 | C8 | C7 | 120.5° | 120.5° |
| C8 | C7 | N2 | 121.3° | 120.7° |
| C8 | C7 | O4 | 124.2° | 119.6° |
| N2 | C7 | O4 | 114.5° | 119.7° |
| C7 | O4 | C19 | 124.8° | 117.0° |
| O4 | C19 | H10 | 109.5° | 109.5° |
| O4 | C19 | H11 | 109.5° | 109.4° |
| O4 | C19 | H12 | 109.5° | 109.5° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H1 | C20 | H3 | 109.4° | 109.4° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C17 | C18 | C16 | 179.6° | 180.0° |
| F3 | C17 | C18 | C13 | 179.6° | 179.9° |
| F3 | C17 | C16 | C12 | 1.0° | 0.1° |
| F3 | C17 | C16 | C15 | 179.8° | 180.0° |
| F3 | C17 | C18 | H9 | 0.4° | 0.1° |
| C17 | C18 | C13 | H9 | 180.0° | 180.0° |
| C17 | C18 | C13 | F1 | 179.9° | 179.7° |
| C17 | C18 | C13 | C14 | 0.3° | 0.0° |
| C18 | C17 | C16 | C12 | 178.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C13 | F1 | C14 | 179.8° | 179.7° |
| C18 | C13 | C14 | C15 | 0.4° | 0.0° |
| C18 | C13 | C14 | H8 | 179.7° | 180.0° |
| C17 | C16 | C12 | C15 | 178.7° | 180.0° |
| C17 | C16 | C12 | N3 | 104.8° | 90.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | F2 | 179.7° | 180.0° |
| C17 | C16 | C12 | H6 | 15.8° | 29.9° |
| C17 | C16 | C12 | H7 | 134.6° | 150.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| F1 | C13 | C14 | C15 | 179.9° | 179.7° |
| F1 | C13 | C14 | H8 | 0.1° | 0.3° |
| F1 | C13 | C18 | H9 | 0.1° | 0.3° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | F2 | 179.4° | 180.0° |
| C14 | C13 | C18 | H9 | 179.7° | 180.0° |
| C16 | C12 | N3 | H6 | 120.6° | 120.0° |
| C16 | C12 | N3 | H7 | 120.6° | 120.0° |
| C12 | C16 | C15 | C14 | 178.5° | 180.0° |
| C12 | C16 | C15 | F2 | 1.1° | 0.0° |
| C16 | C12 | N3 | C5 | 135.8° | 90.0° |
| C16 | C12 | N3 | C4 | 53.1° | 90.0° |
| C16 | C12 | H6 | H7 | 118.2° | 120.1° |
| C15 | C16 | C12 | N3 | 76.5° | 90.0° |
| C16 | C15 | C14 | F2 | 179.6° | 180.0° |
| C15 | C16 | C12 | H6 | 162.9° | 150.0° |
| C15 | C16 | C12 | H7 | 44.0° | 30.0° |
| C16 | C15 | C14 | H8 | 179.9° | 180.0° |
| C12 | N3 | C5 | O1 | 20.3° | 0.1° |
| C12 | N3 | C4 | N1 | 26.8° | 0.0° |
| C12 | N3 | C5 | C4 | 170.3° | 180.0° |
| C12 | N3 | C5 | N4 | 160.6° | 180.0° |
| C12 | N3 | C4 | C6 | 151.9° | 179.9° |
| N3 | C12 | H6 | H7 | 118.2° | 120.0° |
| F2 | C15 | C14 | H8 | 0.5° | 0.1° |
| O1 | C5 | N3 | N4 | 179.1° | 179.9° |
| O1 | C5 | N3 | C4 | 150.1° | 179.9° |
| O1 | C5 | N4 | C10 | 1.3° | 0.1° |
| O1 | C5 | N4 | S1 | 165.1° | 180.0° |
| C3 | N1 | C4 | N3 | 179.8° | 180.0° |
| N1 | C3 | C2 | H14 | 180.0° | 180.0° |
| C3 | N1 | C4 | C6 | 1.2° | 0.0° |
| N1 | C3 | C2 | C1 | 0.2° | 0.0° |
| N1 | C3 | C2 | H13 | 179.8° | 180.0° |
| N1 | C4 | N3 | C5 | 143.7° | 180.0° |
| N1 | C4 | N3 | C6 | 178.7° | 179.9° |
| C4 | N1 | C3 | C2 | 0.9° | 0.0° |
| N1 | C4 | C6 | C1 | 0.8° | 0.1° |
| N1 | C4 | C6 | S1 | 179.5° | 180.0° |
| C4 | N1 | C3 | H14 | 179.1° | 180.0° |
| C5 | N3 | C4 | C6 | 37.6° | 0.1° |
| N3 | C5 | N4 | C10 | 177.8° | 180.0° |
| N3 | C5 | N4 | S1 | 15.7° | 0.0° |
| C5 | N3 | C12 | H6 | 103.6° | 150.0° |
| C5 | N3 | C12 | H7 | 15.2° | 30.0° |
| C4 | N3 | C5 | N4 | 29.0° | 0.0° |
| N3 | C4 | C6 | C1 | 179.4° | 180.0° |
| N3 | C4 | C6 | S1 | 0.8° | 0.1° |
| C4 | N3 | C12 | H6 | 67.5° | 30.0° |
| C4 | N3 | C12 | H7 | 173.7° | 150.0° |
| C5 | N4 | C10 | S1 | 166.6° | 179.9° |
| C5 | N4 | S1 | C6 | 40.5° | 0.0° |
| C5 | N4 | C10 | C9 | 82.2° | 25.0° |
| C5 | N4 | C10 | C11 | 103.7° | 154.7° |
| C5 | N4 | S1 | O3 | 72.7° | 114.6° |
| C5 | N4 | S1 | O2 | 156.8° | 114.7° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H4 | 179.8° | 180.0° |
| C4 | C6 | S1 | N4 | 31.3° | 0.1° |
| C4 | C6 | C1 | C2 | 0.1° | 0.1° |
| C4 | C6 | C1 | S1 | 179.7° | 179.9° |
| C4 | C6 | S1 | O3 | 76.1° | 114.7° |
| C4 | C6 | S1 | O2 | 144.4° | 114.6° |
| C4 | C6 | C1 | H4 | 179.9° | 180.0° |
| C10 | N4 | S1 | C6 | 153.7° | 179.9° |
| N4 | C10 | C9 | C11 | 174.4° | 179.8° |
| N4 | C10 | C9 | C8 | 174.1° | 180.0° |
| C10 | N4 | S1 | O3 | 93.0° | 65.3° |
| N4 | C10 | C11 | N2 | 173.9° | 180.0° |
| C10 | N4 | S1 | O2 | 37.5° | 65.4° |
| N4 | C10 | C11 | H5 | 6.1° | 0.3° |
| N4 | C10 | C9 | H15 | 5.9° | 0.0° |
| N4 | S1 | C6 | C1 | 148.4° | 179.9° |
| N4 | S1 | C6 | O3 | 107.4° | 114.6° |
| N4 | S1 | C6 | O2 | 113.1° | 114.7° |
| S1 | N4 | C10 | C9 | 84.4° | 154.9° |
| S1 | N4 | C10 | C11 | 89.8° | 25.3° |
| N4 | S1 | O3 | O2 | 120.5° | 120.3° |
| C2 | C1 | C6 | H4 | 180.0° | 179.9° |
| C2 | C1 | C6 | S1 | 179.8° | 180.0° |
| C1 | C2 | C3 | H14 | 179.8° | 180.0° |
| C1 | C6 | S1 | O3 | 104.1° | 65.4° |
| C1 | C6 | S1 | O2 | 35.3° | 65.2° |
| C6 | C1 | C2 | H13 | 179.8° | 179.9° |
| C6 | S1 | O3 | O2 | 134.1° | 120.3° |
| S1 | C6 | C1 | H4 | 0.2° | 0.1° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 0.3° | 0.3° |
| C10 | C9 | C8 | O5 | 179.4° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | H5 | 179.6° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.2° |
| C10 | C11 | N2 | H5 | 180.0° | 179.7° |
| C10 | C11 | N2 | C7 | 0.1° | 0.0° |
| C11 | C10 | C9 | H15 | 179.8° | 179.8° |
| C9 | C8 | O5 | C20 | 2.2° | 0.0° |
| C9 | C8 | O5 | C7 | 179.1° | 180.0° |
| C9 | C8 | C7 | N2 | 0.8° | 0.3° |
| C9 | C8 | C7 | O4 | 179.4° | 180.0° |
| C20 | O5 | C8 | C7 | 178.8° | 180.0° |
| O5 | C20 | H1 | H2 | 120.0° | 120.0° |
| O5 | C20 | H1 | H3 | 120.0° | 120.0° |
| O5 | C20 | H2 | H3 | 120.0° | 120.0° |
| C11 | N2 | C7 | C8 | 0.7° | 0.2° |
| C11 | N2 | C7 | O4 | 179.5° | 180.0° |
| O5 | C8 | C7 | N2 | 179.8° | 179.8° |
| O5 | C8 | C7 | O4 | 0.3° | 0.0° |
| C8 | O5 | C20 | H1 | 180.0° | 60.0° |
| C8 | O5 | C20 | H2 | 60.0° | 60.0° |
| C8 | O5 | C20 | H3 | 60.0° | 180.0° |
| O5 | C8 | C9 | H15 | 0.6° | 0.0° |
| C8 | C7 | N2 | O4 | 179.9° | 179.7° |
| C8 | C7 | O4 | C19 | 179.6° | 180.0° |
| C7 | C8 | C9 | H15 | 179.7° | 180.0° |
| N2 | C7 | O4 | C19 | 0.5° | 0.3° |
| C7 | N2 | C11 | H5 | 179.9° | 179.7° |
| C7 | O4 | C19 | H10 | 180.0° | 60.0° |
| C7 | O4 | C19 | H11 | 60.0° | 60.0° |
| C7 | O4 | C19 | H12 | 60.0° | 180.0° |
| O4 | C19 | H10 | H11 | 120.0° | 119.9° |
| O4 | C19 | H10 | H12 | 120.0° | 120.0° |
| O4 | C19 | H11 | H12 | 120.0° | 120.0° |
| H1 | C20 | H2 | H3 | 120.0° | 120.0° |
| H4 | C1 | C2 | H13 | 0.2° | 0.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H13 | C2 | C3 | H14 | 0.2° | 0.0° |
