S73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N | sing | 1.22Å | 1.27Å | |
| O2 | N | doub | 1.22Å | 1.25Å | |
| N | C2 | sing | 1.48Å | 1.40Å | |
| C2 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.47Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C | O | sing | 1.43Å | 1.41Å | |
| C1 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.36Å | |
| N1 | C7 | sing | 1.46Å | 1.45Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.55Å | 1.52Å | |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | N2 | sing | 1.49Å | 1.44Å | |
| C8 | N2 | sing | 1.48Å | 1.48Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C16 | sing | 1.43Å | 1.41Å | |
| F2 | C16 | sing | 1.40Å | 1.30Å | |
| C16 | F | sing | 1.40Å | 1.31Å | |
| C16 | F1 | sing | 1.40Å | 1.31Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N | O2 | 119.9° | 119.9° |
| O1 | N | C2 | 125.0° | 120.0° |
| O2 | N | C2 | 115.0° | 120.0° |
| N | C2 | C3 | 118.2° | 120.0° |
| N | C2 | C1 | 121.6° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.1° |
| C2 | C3 | C6 | 121.4° | 120.0° |
| C2 | C3 | H12 | 119.3° | 120.0° |
| C2 | C1 | C | 115.4° | 119.9° |
| C2 | C1 | C4 | 117.8° | 120.2° |
| C3 | C6 | N1 | 111.0° | 120.1° |
| C3 | C6 | C5 | 120.2° | 119.8° |
| C6 | C3 | H12 | 119.3° | 120.0° |
| C1 | C | O | 111.7° | 109.5° |
| C | C1 | C4 | 126.8° | 119.9° |
| C1 | C | H1 | 108.9° | 109.5° |
| C1 | C | H2 | 108.9° | 109.5° |
| O | C | H1 | 108.9° | 109.4° |
| O | C | H2 | 108.9° | 109.5° |
| C | O | H3 | 109.5° | 114.0° |
| C1 | C4 | C5 | 119.9° | 120.1° |
| C1 | C4 | H13 | 120.0° | 120.0° |
| C6 | N1 | C7 | 139.1° | 120.0° |
| N1 | C6 | C5 | 128.5° | 120.1° |
| C6 | N1 | H20 | 101.7° | 120.0° |
| N1 | C7 | C10 | 104.3° | 110.3° |
| N1 | C7 | C8 | 119.7° | 110.3° |
| N1 | C7 | H15 | 109.7° | 110.4° |
| C7 | N1 | H20 | 101.6° | 120.0° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | H14 | 119.8° | 120.1° |
| C7 | C10 | C9 | 102.5° | 102.9° |
| C10 | C7 | C8 | 104.9° | 105.2° |
| C7 | C10 | H4 | 111.2° | 110.8° |
| C7 | C10 | H5 | 111.2° | 110.7° |
| C10 | C7 | H15 | 108.8° | 110.3° |
| C10 | C9 | N2 | 104.0° | 103.2° |
| C9 | C10 | H4 | 111.2° | 110.8° |
| C9 | C10 | H5 | 111.2° | 110.7° |
| C10 | C9 | H18 | 110.8° | 110.6° |
| C10 | C9 | H19 | 110.8° | 110.7° |
| C5 | C4 | H13 | 120.1° | 120.0° |
| C4 | C5 | H14 | 119.8° | 120.0° |
| C7 | C8 | N2 | 106.2° | 107.0° |
| C8 | C7 | H15 | 108.8° | 110.3° |
| C7 | C8 | H16 | 110.3° | 109.9° |
| C7 | C8 | H17 | 110.3° | 109.9° |
| C9 | N2 | C8 | 104.3° | 105.9° |
| C9 | N2 | C11 | 106.2° | 111.0° |
| N2 | C9 | H18 | 110.8° | 110.7° |
| N2 | C9 | H19 | 110.8° | 110.6° |
| C8 | N2 | C11 | 117.3° | 111.0° |
| N2 | C8 | H16 | 110.3° | 109.9° |
| N2 | C8 | H17 | 110.3° | 109.9° |
| N2 | C11 | C12 | 106.7° | 109.5° |
| N2 | C11 | H6 | 110.2° | 109.5° |
| N2 | C11 | H7 | 110.2° | 109.5° |
| C11 | C12 | C13 | 114.8° | 120.0° |
| C11 | C12 | C18 | 122.9° | 120.0° |
| C12 | C11 | H6 | 110.2° | 109.4° |
| C12 | C11 | H7 | 110.2° | 109.5° |
| C12 | C13 | C14 | 117.7° | 120.1° |
| C13 | C12 | C18 | 122.3° | 120.1° |
| C12 | C13 | H8 | 121.2° | 120.0° |
| C13 | C14 | C15 | 120.9° | 119.9° |
| C14 | C13 | H8 | 121.1° | 120.0° |
| C13 | C14 | H9 | 119.5° | 120.1° |
| C12 | C18 | C17 | 120.1° | 120.1° |
| C12 | C18 | H11 | 119.9° | 119.9° |
| C14 | C15 | C17 | 121.8° | 119.9° |
| C14 | C15 | O3 | 110.5° | 120.1° |
| C15 | C14 | H9 | 119.6° | 120.0° |
| C18 | C17 | C15 | 117.1° | 119.9° |
| C18 | C17 | H10 | 121.5° | 120.1° |
| C17 | C18 | H11 | 119.9° | 119.9° |
| C17 | C15 | O3 | 127.6° | 120.0° |
| C15 | C17 | H10 | 121.5° | 120.0° |
| C15 | O3 | C16 | 131.3° | 117.0° |
| O3 | C16 | F2 | 108.9° | 109.5° |
| O3 | C16 | F | 112.4° | 109.5° |
| O3 | C16 | F1 | 106.8° | 109.5° |
| F2 | C16 | F | 112.2° | 109.5° |
| F2 | C16 | F1 | 105.2° | 109.5° |
| F | C16 | F1 | 110.9° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 110.8° |
| H6 | C11 | H7 | 109.4° | 109.4° |
| H16 | C8 | H17 | 109.5° | 110.1° |
| H18 | C9 | H19 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N | O2 | C2 | 179.3° | 179.7° |
| O1 | N | C2 | C3 | 134.2° | 0.0° |
| O1 | N | C2 | C1 | 47.9° | 180.0° |
| O2 | N | C2 | C3 | 46.5° | 179.7° |
| O2 | N | C2 | C1 | 131.4° | 0.3° |
| N | C2 | C3 | C1 | 177.9° | 180.0° |
| N | C2 | C3 | C6 | 177.6° | 180.0° |
| N | C2 | C1 | C | 1.3° | 0.0° |
| N | C2 | C1 | C4 | 178.4° | 179.7° |
| N | C2 | C3 | H12 | 2.4° | 0.0° |
| C2 | C3 | C6 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C3 | C2 | C1 | C4 | 0.5° | 0.2° |
| C2 | C3 | C6 | N1 | 176.2° | 180.0° |
| C2 | C3 | C6 | C5 | 1.8° | 0.3° |
| C1 | C2 | C3 | C6 | 0.4° | 0.0° |
| C2 | C1 | C | C4 | 179.7° | 179.7° |
| C2 | C1 | C | O | 169.2° | 179.7° |
| C2 | C1 | C4 | C5 | 0.0° | 0.2° |
| C2 | C1 | C | H1 | 70.5° | 60.3° |
| C2 | C1 | C | H2 | 48.8° | 59.7° |
| C1 | C2 | C3 | H12 | 179.7° | 180.0° |
| C2 | C1 | C4 | H13 | 180.0° | 179.7° |
| C3 | C6 | N1 | C5 | 173.8° | 179.7° |
| C3 | C6 | N1 | C7 | 140.5° | 180.0° |
| C3 | C6 | C5 | C4 | 2.3° | 0.3° |
| C3 | C6 | C5 | H14 | 177.7° | 179.8° |
| C3 | C6 | N1 | H20 | 17.0° | 0.0° |
| C1 | C | O | H1 | 120.3° | 120.0° |
| C1 | C | O | H2 | 120.3° | 120.1° |
| C | C1 | C4 | C5 | 179.7° | 179.9° |
| C1 | C | H1 | H2 | 119.0° | 120.1° |
| C1 | C | O | H3 | 180.0° | 180.0° |
| C | C1 | C4 | H13 | 0.3° | 0.0° |
| O | C | C1 | C4 | 10.5° | 0.0° |
| O | C | H1 | H2 | 119.0° | 119.9° |
| C1 | C4 | C5 | C6 | 1.4° | 0.1° |
| C1 | C4 | C5 | H13 | 180.0° | 179.9° |
| C4 | C1 | C | H1 | 109.8° | 120.0° |
| C4 | C1 | C | H2 | 130.9° | 120.0° |
| C1 | C4 | C5 | H14 | 178.6° | 180.0° |
| C6 | N1 | C7 | H20 | 123.6° | 180.0° |
| C6 | N1 | C7 | C10 | 150.9° | 86.5° |
| N1 | C6 | C5 | C4 | 175.6° | 179.9° |
| C6 | N1 | C7 | C8 | 34.1° | 157.8° |
| N1 | C6 | C3 | H12 | 3.9° | 0.0° |
| N1 | C6 | C5 | H14 | 4.4° | 0.0° |
| C6 | N1 | C7 | H15 | 92.6° | 35.6° |
| C7 | N1 | C6 | C5 | 45.7° | 0.3° |
| N1 | C7 | C10 | C8 | 126.6° | 118.9° |
| N1 | C7 | C10 | H15 | 117.0° | 122.2° |
| N1 | C7 | C10 | C9 | 105.4° | 96.9° |
| N1 | C7 | C8 | H15 | 127.2° | 122.2° |
| N1 | C7 | C8 | N2 | 120.0° | 120.1° |
| N1 | C7 | C10 | H4 | 135.7° | 144.6° |
| N1 | C7 | C10 | H5 | 13.5° | 21.4° |
| N1 | C7 | C8 | H16 | 0.5° | 0.8° |
| N1 | C7 | C8 | H17 | 120.6° | 120.6° |
| C6 | C5 | C4 | H14 | 180.0° | 179.9° |
| C5 | C6 | C3 | H12 | 178.2° | 179.7° |
| C6 | C5 | C4 | H13 | 178.6° | 180.0° |
| C5 | C6 | N1 | H20 | 169.3° | 179.7° |
| C7 | C10 | C9 | H4 | 118.9° | 118.4° |
| C7 | C10 | C9 | H5 | 118.9° | 118.3° |
| C10 | C7 | C8 | H15 | 116.3° | 118.9° |
| C7 | C10 | C9 | N2 | 39.5° | 37.4° |
| C10 | C7 | C8 | N2 | 3.5° | 1.2° |
| C7 | C10 | H4 | H5 | 123.2° | 123.2° |
| C10 | C7 | C8 | H16 | 115.9° | 118.1° |
| C10 | C7 | C8 | H17 | 123.0° | 120.5° |
| C7 | C10 | C9 | H18 | 158.6° | 155.9° |
| C7 | C10 | C9 | H19 | 79.6° | 81.0° |
| C10 | C7 | N1 | H20 | 85.5° | 93.6° |
| C9 | C10 | C7 | C8 | 21.2° | 22.0° |
| C10 | C9 | N2 | H18 | 119.1° | 118.4° |
| C10 | C9 | N2 | H19 | 119.1° | 118.4° |
| C10 | C9 | N2 | C8 | 42.4° | 39.2° |
| C10 | C9 | N2 | C11 | 167.0° | 159.8° |
| C9 | C10 | H4 | H5 | 123.2° | 123.2° |
| C9 | C10 | C7 | H15 | 137.6° | 140.9° |
| C10 | C9 | H18 | H19 | 122.5° | 123.1° |
| C7 | C8 | N2 | C9 | 28.4° | 25.3° |
| C7 | C8 | N2 | H16 | 119.5° | 119.3° |
| C7 | C8 | N2 | H17 | 119.5° | 119.3° |
| C7 | C8 | N2 | C11 | 145.5° | 145.9° |
| C8 | C7 | C10 | H4 | 97.6° | 96.4° |
| C8 | C7 | C10 | H5 | 140.1° | 140.3° |
| C7 | C8 | H16 | H17 | 121.6° | 121.2° |
| C8 | C7 | N1 | H20 | 157.7° | 22.2° |
| C9 | N2 | C8 | C11 | 117.1° | 120.6° |
| C9 | N2 | C11 | C12 | 145.5° | 72.6° |
| N2 | C9 | C10 | H4 | 79.4° | 81.0° |
| N2 | C9 | C10 | H5 | 158.3° | 155.7° |
| C9 | N2 | C11 | H6 | 94.9° | 167.4° |
| C9 | N2 | C11 | H7 | 25.9° | 47.5° |
| C9 | N2 | C8 | H16 | 91.1° | 94.0° |
| C9 | N2 | C8 | H17 | 147.9° | 144.6° |
| N2 | C9 | H18 | H19 | 122.5° | 123.1° |
| C8 | N2 | C11 | C12 | 29.4° | 170.0° |
| C8 | N2 | C11 | H6 | 148.9° | 50.0° |
| C8 | N2 | C11 | H7 | 90.2° | 70.0° |
| N2 | C8 | C7 | H15 | 112.8° | 117.7° |
| N2 | C8 | H16 | H17 | 121.5° | 121.2° |
| C8 | N2 | C9 | H18 | 161.6° | 157.6° |
| C8 | N2 | C9 | H19 | 76.7° | 79.2° |
| N2 | C11 | C12 | H6 | 119.6° | 120.0° |
| N2 | C11 | C12 | H7 | 119.6° | 120.0° |
| N2 | C11 | C12 | C13 | 92.0° | 89.7° |
| N2 | C11 | C12 | C18 | 88.6° | 90.0° |
| N2 | C11 | H6 | H7 | 121.3° | 120.0° |
| C11 | N2 | C8 | H16 | 26.1° | 26.5° |
| C11 | N2 | C8 | H17 | 95.0° | 94.8° |
| C11 | N2 | C9 | H18 | 73.9° | 81.8° |
| C11 | N2 | C9 | H19 | 47.8° | 41.4° |
| C11 | C12 | C13 | C18 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 178.1° | 180.0° |
| C11 | C12 | C18 | C17 | 179.7° | 179.8° |
| C12 | C11 | H6 | H7 | 121.2° | 120.0° |
| C11 | C12 | C13 | H8 | 1.9° | 0.0° |
| C11 | C12 | C18 | H11 | 0.3° | 0.1° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.0° | 0.0° |
| C13 | C12 | C18 | C17 | 0.9° | 0.5° |
| C13 | C12 | C11 | H6 | 148.4° | 30.3° |
| C13 | C12 | C11 | H7 | 27.6° | 150.3° |
| C12 | C13 | C14 | H9 | 178.0° | 180.0° |
| C13 | C12 | C18 | H11 | 179.1° | 179.7° |
| C14 | C13 | C12 | C18 | 2.5° | 0.3° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.1° | 0.0° |
| C13 | C14 | C15 | O3 | 177.5° | 180.0° |
| C12 | C18 | C17 | H11 | 180.0° | 179.7° |
| C12 | C18 | C17 | C15 | 1.2° | 0.5° |
| C18 | C12 | C11 | H6 | 31.0° | 150.0° |
| C18 | C12 | C11 | H7 | 151.8° | 30.1° |
| C18 | C12 | C13 | H8 | 177.5° | 179.7° |
| C12 | C18 | C17 | H10 | 178.8° | 179.7° |
| C14 | C15 | C17 | C18 | 1.7° | 0.3° |
| C14 | C15 | C17 | O3 | 177.0° | 179.9° |
| C14 | C15 | O3 | C16 | 149.8° | 180.0° |
| C15 | C14 | C13 | H8 | 178.0° | 180.0° |
| C14 | C15 | C17 | H10 | 178.3° | 180.0° |
| C18 | C17 | C15 | H10 | 180.0° | 179.8° |
| C18 | C17 | C15 | O3 | 178.7° | 179.8° |
| C17 | C15 | O3 | C16 | 32.9° | 0.0° |
| C17 | C15 | C14 | H9 | 179.9° | 180.0° |
| C15 | C17 | C18 | H11 | 178.8° | 179.7° |
| C15 | O3 | C16 | F2 | 100.2° | 180.0° |
| C15 | O3 | C16 | F | 24.8° | 60.0° |
| C15 | O3 | C16 | F1 | 146.6° | 60.0° |
| O3 | C15 | C14 | H9 | 2.5° | 0.0° |
| O3 | C15 | C17 | H10 | 1.3° | 0.0° |
| O3 | C16 | F2 | F | 125.2° | 120.0° |
| O3 | C16 | F2 | F1 | 114.2° | 120.0° |
| O3 | C16 | F | F1 | 119.4° | 120.0° |
| F2 | C16 | F | F1 | 117.4° | 120.0° |
| H1 | C | O | H3 | 59.7° | 60.0° |
| H2 | C | O | H3 | 59.6° | 60.0° |
| H4 | C10 | C7 | H15 | 18.7° | 22.5° |
| H4 | C10 | C9 | H18 | 39.7° | 37.5° |
| H4 | C10 | C9 | H19 | 161.5° | 160.6° |
| H5 | C10 | C7 | H15 | 103.6° | 100.8° |
| H5 | C10 | C9 | H18 | 82.5° | 85.8° |
| H5 | C10 | C9 | H19 | 39.2° | 37.3° |
| H8 | C13 | C14 | H9 | 2.0° | 0.0° |
| H10 | C17 | C18 | H11 | 1.2° | 0.0° |
| H13 | C4 | C5 | H14 | 1.4° | 0.1° |
| H15 | C7 | C8 | H16 | 127.7° | 123.0° |
| H15 | C7 | C8 | H17 | 6.7° | 1.6° |
| H15 | C7 | N1 | H20 | 30.9° | 144.3° |
