5I4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C | N5 | sing | 1.47Å | 1.43Å | |
| O | C2 | sing | 1.43Å | 1.40Å | |
| N5 | C3 | sing | 1.47Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | N | doub | 1.29Å | 1.35Å | Aromatic |
| C4 | S1 | sing | 1.71Å | 1.78Å | Aromatic |
| N | C5 | sing | 1.32Å | 1.37Å | Aromatic |
| S1 | C18 | sing | 1.76Å | 1.77Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | C18 | doub | 1.37Å | 1.41Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.47Å | |
| F | C11 | sing | 1.35Å | 1.37Å | |
| C6 | C11 | doub | 1.39Å | 1.51Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.31Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.52Å | |
| C11 | C10 | sing | 1.39Å | 1.30Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.53Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.44Å | |
| C10 | C9 | doub | 1.39Å | 1.52Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.32Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.69Å | |
| S | C12 | sing | 1.76Å | 1.80Å | |
| C19 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.51Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.31Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.31Å | Aromatic |
| C22 | N3 | sing | 1.38Å | 1.45Å | |
| C22 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| F2 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.38Å | 1.52Å | Aromatic |
| C21 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| C16 | F1 | sing | 1.35Å | 1.37Å | |
| C16 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.32Å | Aromatic |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 112.5° | 109.3° |
| C1 | C | N5 | 109.8° | 109.2° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C | H2 | 109.4° | 109.6° |
| C | C1 | H3 | 108.7° | 109.5° |
| C | C1 | H4 | 108.7° | 109.5° |
| C1 | O | C2 | 109.8° | 113.7° |
| O | C1 | H3 | 108.7° | 109.5° |
| O | C1 | H4 | 108.7° | 109.6° |
| C | N5 | C3 | 111.6° | 110.8° |
| N5 | C | H1 | 109.4° | 109.5° |
| N5 | C | H2 | 109.4° | 109.5° |
| C | N5 | H18 | 109.0° | 111.0° |
| O | C2 | C3 | 109.1° | 109.2° |
| O | C2 | H5 | 109.5° | 109.5° |
| O | C2 | H6 | 109.6° | 109.5° |
| N5 | C3 | C2 | 111.4° | 109.3° |
| N5 | C3 | C4 | 111.6° | 109.5° |
| N5 | C3 | H | 109.5° | 109.5° |
| C3 | N5 | H18 | 108.9° | 111.0° |
| C2 | C3 | C4 | 107.8° | 109.5° |
| C3 | C2 | H5 | 109.6° | 109.5° |
| C3 | C2 | H6 | 109.6° | 109.6° |
| C2 | C3 | H | 108.4° | 109.5° |
| C3 | C4 | N | 123.9° | 124.5° |
| C3 | C4 | S1 | 126.8° | 124.5° |
| C4 | C3 | H | 108.0° | 109.5° |
| N | C4 | S1 | 109.3° | 110.9° |
| C4 | N | C5 | 117.1° | 117.3° |
| C4 | S1 | C18 | 91.0° | 90.5° |
| N | C5 | C6 | 116.1° | 123.2° |
| N | C5 | C18 | 112.8° | 113.5° |
| S1 | C18 | C5 | 109.7° | 107.7° |
| S1 | C18 | C19 | 119.9° | 126.2° |
| C6 | C5 | C18 | 130.1° | 123.3° |
| C5 | C6 | C11 | 114.3° | 120.1° |
| C5 | C6 | C7 | 124.7° | 120.1° |
| C5 | C18 | C19 | 128.9° | 126.1° |
| O2 | S | O1 | 104.5° | 123.2° |
| O2 | S | N1 | 112.1° | 106.4° |
| O2 | S | C12 | 110.9° | 106.4° |
| F | C11 | C6 | 119.5° | 120.2° |
| F | C11 | C10 | 120.1° | 120.1° |
| C11 | C6 | C7 | 120.9° | 119.8° |
| C6 | C11 | C10 | 120.3° | 119.7° |
| C6 | C7 | C8 | 118.8° | 120.1° |
| C6 | C7 | H7 | 120.6° | 120.0° |
| C18 | C19 | N4 | 115.4° | 120.5° |
| C18 | C19 | C20 | 122.2° | 120.5° |
| C11 | C10 | N1 | 117.4° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| O1 | S | N1 | 111.7° | 106.4° |
| O1 | S | C12 | 111.8° | 106.4° |
| C7 | C8 | C9 | 120.3° | 120.2° |
| C8 | C7 | H7 | 120.6° | 119.9° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| N1 | C10 | C9 | 122.3° | 120.0° |
| C10 | N1 | S | 118.8° | 120.0° |
| C10 | N1 | H10 | 107.1° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.2° |
| C10 | C9 | H9 | 120.2° | 119.9° |
| C9 | C8 | H8 | 119.9° | 119.9° |
| C8 | C9 | H9 | 120.3° | 119.9° |
| N1 | S | C12 | 105.9° | 107.2° |
| S | N1 | H10 | 107.1° | 120.0° |
| S | C12 | C17 | 118.7° | 120.0° |
| S | C12 | C13 | 120.0° | 120.0° |
| N4 | C19 | C20 | 122.4° | 118.9° |
| C19 | N4 | C22 | 115.7° | 120.5° |
| C19 | C20 | C21 | 118.3° | 118.4° |
| C19 | C20 | H14 | 120.8° | 120.8° |
| N4 | C22 | N3 | 116.3° | 119.1° |
| N4 | C22 | N2 | 124.5° | 121.8° |
| C17 | C12 | C13 | 121.2° | 120.0° |
| C12 | C17 | C16 | 119.8° | 120.0° |
| C12 | C17 | H13 | 120.1° | 120.0° |
| C12 | C13 | F2 | 119.5° | 119.9° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C20 | C21 | N2 | 119.6° | 119.3° |
| C21 | C20 | H14 | 120.9° | 120.8° |
| C20 | C21 | H15 | 120.2° | 120.3° |
| C17 | C16 | F1 | 118.4° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C16 | C17 | H13 | 120.1° | 120.0° |
| N3 | C22 | N2 | 119.2° | 119.1° |
| C22 | N3 | H16 | 109.5° | 120.0° |
| C22 | N3 | H17 | 109.5° | 120.0° |
| C22 | N2 | C21 | 119.6° | 121.1° |
| F2 | C13 | C14 | 121.2° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H11 | 120.2° | 120.0° |
| N2 | C21 | H15 | 120.2° | 120.4° |
| F1 | C16 | C15 | 122.0° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C16 | C15 | H12 | 119.8° | 120.0° |
| C15 | C14 | H11 | 120.1° | 120.0° |
| C14 | C15 | H12 | 119.8° | 120.0° |
| H5 | C2 | H6 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H16 | N3 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H3 | 120.5° | 119.9° |
| C | C1 | O | H4 | 120.4° | 120.0° |
| C1 | C | N5 | H1 | 120.0° | 119.9° |
| C1 | C | N5 | H2 | 120.1° | 120.0° |
| C | C1 | O | C2 | 21.5° | 58.7° |
| C1 | C | N5 | C3 | 58.8° | 58.6° |
| C1 | C | H1 | H2 | 119.9° | 120.2° |
| C | C1 | H3 | H4 | 118.6° | 120.1° |
| C1 | C | N5 | H18 | 179.2° | 65.2° |
| O | C1 | C | N5 | 41.2° | 56.9° |
| C1 | O | C2 | C3 | 67.1° | 58.7° |
| C1 | O | C2 | H5 | 172.9° | 61.2° |
| C1 | O | C2 | H6 | 52.8° | 178.7° |
| O | C1 | C | H1 | 78.8° | 176.8° |
| O | C1 | C | H2 | 161.3° | 63.1° |
| O | C1 | H3 | H4 | 118.6° | 120.2° |
| C | N5 | C3 | H18 | 120.3° | 123.8° |
| C | N5 | C3 | C2 | 14.8° | 58.6° |
| C | N5 | C3 | C4 | 105.8° | 178.6° |
| C | N5 | C3 | H | 134.7° | 61.3° |
| N5 | C | H1 | H2 | 119.8° | 120.1° |
| N5 | C | C1 | H3 | 79.2° | 176.8° |
| N5 | C | C1 | H4 | 161.7° | 63.2° |
| O | C2 | C3 | N5 | 49.2° | 56.8° |
| O | C2 | C3 | H5 | 119.9° | 119.9° |
| O | C2 | C3 | H6 | 120.0° | 120.0° |
| O | C2 | C3 | C4 | 172.0° | 176.8° |
| O | C2 | H5 | H6 | 120.1° | 120.1° |
| O | C2 | C3 | H | 71.4° | 63.2° |
| C2 | O | C1 | H3 | 142.0° | 178.6° |
| C2 | O | C1 | H4 | 98.9° | 61.3° |
| N5 | C3 | C2 | C4 | 122.8° | 120.0° |
| N5 | C3 | C2 | H | 120.6° | 120.0° |
| N5 | C3 | C4 | H | 120.4° | 120.1° |
| N5 | C3 | C4 | N | 76.6° | 135.2° |
| N5 | C3 | C4 | S1 | 103.4° | 44.6° |
| N5 | C3 | C2 | H5 | 169.1° | 63.1° |
| N5 | C3 | C2 | H6 | 70.8° | 176.8° |
| C3 | N5 | C | H1 | 61.2° | 178.6° |
| C3 | N5 | C | H2 | 178.9° | 61.3° |
| C2 | C3 | C4 | H | 116.9° | 120.1° |
| C2 | C3 | C4 | N | 160.7° | 105.0° |
| C2 | C3 | C4 | S1 | 19.3° | 75.2° |
| C3 | C2 | H5 | H6 | 120.2° | 120.2° |
| C2 | C3 | N5 | H18 | 135.2° | 65.2° |
| C3 | C4 | N | S1 | 180.0° | 179.9° |
| C3 | C4 | N | C5 | 179.3° | 180.0° |
| C3 | C4 | S1 | C18 | 179.4° | 179.8° |
| C4 | C3 | C2 | H5 | 68.1° | 56.9° |
| C4 | C3 | C2 | H6 | 52.0° | 63.2° |
| C4 | C3 | N5 | H18 | 14.6° | 54.8° |
| N | C4 | S1 | C18 | 0.6° | 0.0° |
| C4 | N | C5 | C6 | 169.8° | 180.0° |
| C4 | N | C5 | C18 | 0.4° | 0.3° |
| N | C4 | C3 | H | 43.8° | 15.1° |
| S1 | C4 | N | C5 | 0.7° | 0.1° |
| C4 | S1 | C18 | C5 | 0.4° | 0.2° |
| C4 | S1 | C18 | C19 | 167.6° | 179.9° |
| S1 | C4 | C3 | H | 136.2° | 164.8° |
| N | C5 | C18 | S1 | 0.1° | 0.3° |
| N | C5 | C6 | C18 | 168.1° | 179.7° |
| N | C5 | C6 | C11 | 58.5° | 57.1° |
| N | C5 | C6 | C7 | 118.4° | 122.5° |
| N | C5 | C18 | C19 | 165.8° | 179.8° |
| S1 | C18 | C5 | C6 | 168.6° | 180.0° |
| S1 | C18 | C5 | C19 | 165.7° | 180.0° |
| S1 | C18 | C19 | N4 | 13.7° | 174.3° |
| S1 | C18 | C19 | C20 | 166.0° | 5.6° |
| C5 | C6 | C11 | F | 1.8° | 0.1° |
| C5 | C6 | C11 | C7 | 177.0° | 179.6° |
| C6 | C5 | C18 | C19 | 25.8° | 0.0° |
| C5 | C6 | C11 | C10 | 178.7° | 180.0° |
| C5 | C6 | C7 | C8 | 178.2° | 180.0° |
| C5 | C6 | C7 | H7 | 1.8° | 0.1° |
| C18 | C5 | C6 | C11 | 133.4° | 122.6° |
| C18 | C5 | C6 | C7 | 49.8° | 57.7° |
| C5 | C18 | C19 | N4 | 178.1° | 5.7° |
| C5 | C18 | C19 | C20 | 1.6° | 174.3° |
| O2 | S | O1 | N1 | 121.4° | 123.0° |
| O2 | S | O1 | C12 | 120.1° | 122.9° |
| O2 | S | N1 | C10 | 36.8° | 178.5° |
| O2 | S | N1 | C12 | 121.1° | 113.5° |
| O2 | S | C12 | C17 | 3.6° | 1.4° |
| O2 | S | C12 | C13 | 177.6° | 178.2° |
| O2 | S | N1 | H10 | 84.5° | 1.6° |
| F | C11 | C6 | C10 | 179.5° | 179.9° |
| F | C11 | C6 | C7 | 178.8° | 179.7° |
| F | C11 | C10 | N1 | 0.3° | 0.3° |
| F | C11 | C10 | C9 | 179.5° | 179.9° |
| C11 | C6 | C7 | C8 | 1.6° | 0.4° |
| C6 | C11 | C10 | N1 | 179.8° | 179.6° |
| C6 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C6 | C7 | H7 | 178.4° | 179.7° |
| C7 | C6 | C11 | C10 | 1.7° | 0.4° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | C8 | H8 | 179.1° | 179.9° |
| C18 | C19 | N4 | C20 | 179.7° | 180.0° |
| C18 | C19 | N4 | C22 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C20 | H14 | 0.1° | 0.1° |
| C11 | C10 | N1 | C9 | 179.2° | 179.7° |
| C11 | C10 | C9 | C8 | 0.3° | 0.3° |
| C11 | C10 | N1 | S | 163.6° | 112.8° |
| C11 | C10 | C9 | H9 | 179.6° | 180.0° |
| C11 | C10 | N1 | H10 | 42.3° | 67.3° |
| O1 | S | N1 | C10 | 153.7° | 48.5° |
| O1 | S | N1 | C12 | 122.0° | 113.5° |
| O1 | S | C12 | C17 | 119.9° | 131.5° |
| O1 | S | C12 | C13 | 61.4° | 48.8° |
| O1 | S | N1 | H10 | 32.4° | 131.4° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| N1 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | N1 | S | H10 | 121.3° | 179.9° |
| C10 | N1 | S | C12 | 84.3° | 65.0° |
| N1 | C10 | C9 | H9 | 0.5° | 0.4° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C10 | N1 | S | 15.6° | 66.8° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| C9 | C10 | N1 | H10 | 136.9° | 113.1° |
| C9 | C8 | C7 | H7 | 179.1° | 180.0° |
| N1 | S | C12 | C17 | 118.2° | 115.0° |
| N1 | S | C12 | C13 | 60.5° | 64.7° |
| S | C12 | C17 | C13 | 178.7° | 179.7° |
| S | C12 | C17 | C16 | 179.3° | 179.7° |
| S | C12 | C13 | F2 | 1.0° | 0.3° |
| S | C12 | C13 | C14 | 179.3° | 179.7° |
| S | C12 | C17 | H13 | 0.7° | 0.3° |
| C12 | S | N1 | H10 | 154.4° | 115.1° |
| N4 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | N4 | C22 | N3 | 179.8° | 180.0° |
| C19 | N4 | C22 | N2 | 0.1° | 0.1° |
| N4 | C19 | C20 | H14 | 179.8° | 179.9° |
| C20 | C19 | N4 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | N2 | 0.1° | 0.0° |
| C19 | C20 | C21 | H15 | 179.9° | 179.9° |
| N4 | C22 | N3 | N2 | 179.8° | 179.9° |
| N4 | C22 | N2 | C21 | 0.1° | 0.1° |
| N4 | C22 | N3 | H16 | 0.0° | 5.0° |
| N4 | C22 | N3 | H17 | 120.0° | 175.0° |
| C12 | C17 | C16 | H13 | 180.0° | 180.0° |
| C17 | C12 | C13 | F2 | 179.7° | 180.0° |
| C17 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C17 | C16 | F1 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.0° |
| C12 | C13 | F2 | C14 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H11 | 179.7° | 179.9° |
| C13 | C12 | C17 | H13 | 179.4° | 180.0° |
| C20 | C21 | N2 | C22 | 0.1° | 0.1° |
| C20 | C21 | N2 | H15 | 180.0° | 179.9° |
| C17 | C16 | F1 | C15 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H12 | 179.9° | 179.9° |
| N3 | C22 | N2 | C21 | 179.9° | 179.9° |
| C22 | N3 | H16 | H17 | 120.0° | 179.9° |
| C22 | N2 | C21 | H15 | 179.9° | 180.0° |
| N2 | C22 | N3 | H16 | 179.8° | 175.1° |
| N2 | C22 | N3 | H17 | 59.8° | 5.0° |
| F2 | C13 | C14 | C15 | 180.0° | 180.0° |
| F2 | C13 | C14 | H11 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| N2 | C21 | C20 | H14 | 179.9° | 179.9° |
| F1 | C16 | C15 | C14 | 179.7° | 180.0° |
| F1 | C16 | C15 | H12 | 0.3° | 0.1° |
| F1 | C16 | C17 | H13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H13 | 179.8° | 180.0° |
| H5 | C2 | C3 | H | 48.6° | 177.0° |
| H6 | C2 | C3 | H | 168.7° | 56.8° |
| H | C3 | N5 | H18 | 105.0° | 174.9° |
| H1 | C | C1 | H3 | 160.7° | 63.3° |
| H1 | C | C1 | H4 | 41.6° | 56.8° |
| H1 | C | N5 | H18 | 59.1° | 54.8° |
| H2 | C | C1 | H3 | 40.8° | 56.9° |
| H2 | C | C1 | H4 | 78.3° | 176.9° |
| H2 | C | N5 | H18 | 60.8° | 174.9° |
| H11 | C14 | C15 | H12 | 0.0° | 0.1° |
| H14 | C20 | C21 | H15 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.9° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
