4UI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | S1 | sing | 1.83Å | 1.83Å | |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| S1 | C8 | sing | 1.77Å | 1.75Å | |
| C9 | C7 | sing | 1.51Å | 1.49Å | |
| O1 | C22 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C6 | sing | 1.47Å | 1.41Å | Aromatic |
| S2 | C19 | sing | 1.76Å | 1.72Å | Aromatic |
| S2 | C18 | sing | 1.71Å | 1.72Å | Aromatic |
| C22 | C19 | sing | 1.47Å | 1.48Å | |
| C22 | N2 | sing | 1.35Å | 1.33Å | |
| N1 | C17 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| O2 | N2 | sing | 1.42Å | 1.38Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C21 | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.41Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H9 | 120.2° | 120.0° |
| C14 | C15 | H10 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H8 | 119.9° | 120.0° |
| C13 | C14 | H9 | 120.1° | 120.0° |
| C15 | C16 | C11 | 120.8° | 120.0° |
| C16 | C15 | H10 | 119.9° | 120.0° |
| C15 | C16 | H11 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H7 | 119.6° | 120.0° |
| C12 | C13 | H8 | 119.9° | 120.0° |
| C16 | C11 | C12 | 118.3° | 120.0° |
| C16 | C11 | C10 | 121.5° | 120.0° |
| C11 | C16 | H11 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | H7 | 119.6° | 120.0° |
| C11 | C10 | S1 | 112.3° | 111.2° |
| C11 | C10 | C9 | 112.5° | 110.8° |
| C11 | C10 | H6 | 110.1° | 111.1° |
| S1 | C10 | C9 | 105.6° | 100.4° |
| C10 | S1 | C8 | 90.2° | 96.4° |
| S1 | C10 | H6 | 106.5° | 111.3° |
| C10 | C9 | C7 | 104.0° | 109.9° |
| C10 | C9 | H4 | 110.8° | 110.4° |
| C10 | C9 | H5 | 110.8° | 108.5° |
| C9 | C10 | H6 | 109.7° | 111.7° |
| S1 | C8 | C7 | 112.1° | 108.9° |
| S1 | C8 | C6 | 139.6° | 142.7° |
| C9 | C7 | C8 | 115.9° | 116.1° |
| C9 | C7 | N1 | 132.8° | 135.9° |
| C7 | C9 | H4 | 110.8° | 109.3° |
| C7 | C9 | H5 | 110.8° | 109.3° |
| O1 | C22 | C19 | 120.1° | 120.0° |
| O1 | C22 | N2 | 122.1° | 120.0° |
| C8 | C7 | N1 | 111.3° | 107.9° |
| C7 | C8 | C6 | 108.3° | 108.4° |
| C7 | N1 | C17 | 126.6° | 124.7° |
| C7 | N1 | C5 | 106.0° | 110.6° |
| C8 | C6 | C1 | 135.9° | 134.0° |
| C8 | C6 | C5 | 105.4° | 105.9° |
| C19 | S2 | C18 | 90.0° | 91.6° |
| S2 | C19 | C22 | 119.4° | 125.5° |
| S2 | C19 | C20 | 111.7° | 109.1° |
| S2 | C18 | C17 | 118.7° | 124.5° |
| S2 | C18 | C21 | 111.4° | 111.0° |
| C19 | C22 | N2 | 117.7° | 120.0° |
| C22 | C19 | C20 | 128.9° | 125.4° |
| C22 | N2 | O2 | 121.2° | 120.0° |
| C22 | N2 | H12 | 119.4° | 120.0° |
| C17 | N1 | C5 | 127.4° | 124.7° |
| N1 | C17 | C18 | 111.5° | 109.5° |
| N1 | C17 | H13 | 109.0° | 109.4° |
| N1 | C17 | H14 | 109.0° | 109.5° |
| N1 | C5 | C6 | 109.1° | 107.2° |
| N1 | C5 | C4 | 129.6° | 133.5° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C6 | C1 | C2 | 118.4° | 119.6° |
| C6 | C1 | H1 | 120.8° | 120.2° |
| C6 | C5 | C4 | 121.4° | 119.4° |
| O2 | N2 | H12 | 119.4° | 120.0° |
| N2 | O2 | H21 | 109.5° | 114.0° |
| C17 | C18 | C21 | 129.9° | 124.5° |
| C18 | C17 | H13 | 109.0° | 109.5° |
| C18 | C17 | H14 | 109.0° | 109.5° |
| C19 | C20 | C21 | 111.7° | 113.3° |
| C19 | C20 | H15 | 124.2° | 123.3° |
| C18 | C21 | C20 | 111.9° | 115.1° |
| C18 | C21 | H16 | 124.0° | 122.5° |
| C1 | C2 | F1 | 118.8° | 119.8° |
| C1 | C2 | C3 | 123.1° | 120.3° |
| C2 | C1 | H1 | 120.8° | 120.2° |
| C5 | C4 | C3 | 118.6° | 120.0° |
| C5 | C4 | H3 | 120.7° | 120.0° |
| C21 | C20 | H15 | 124.2° | 123.4° |
| C20 | C21 | H16 | 124.0° | 122.4° |
| F1 | C2 | C3 | 118.1° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.6° |
| C2 | C3 | H2 | 120.1° | 119.7° |
| C4 | C3 | H2 | 120.1° | 119.7° |
| C3 | C4 | H3 | 120.7° | 120.0° |
| H4 | C9 | H5 | 109.5° | 109.3° |
| H13 | C17 | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H9 | 180.0° | 179.7° |
| C14 | C15 | C16 | H10 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| C14 | C15 | C16 | H11 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C15 | C16 | C11 | H11 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.0° | 0.6° |
| C15 | C16 | C11 | C10 | 179.1° | 179.8° |
| C16 | C15 | C14 | H9 | 179.8° | 180.0° |
| C13 | C12 | C11 | C16 | 0.0° | 0.3° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.1° | 180.0° |
| C12 | C13 | C14 | H9 | 179.8° | 179.7° |
| C16 | C11 | C12 | C10 | 179.1° | 179.7° |
| C16 | C11 | C10 | S1 | 23.7° | 58.2° |
| C16 | C11 | C10 | C9 | 142.6° | 52.5° |
| C16 | C11 | C10 | H6 | 94.7° | 177.3° |
| C16 | C11 | C12 | H7 | 180.0° | 179.7° |
| C11 | C16 | C15 | H10 | 179.9° | 179.7° |
| C12 | C11 | C10 | S1 | 155.3° | 121.4° |
| C12 | C11 | C10 | C9 | 36.5° | 127.8° |
| C12 | C11 | C10 | H6 | 86.2° | 3.1° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C12 | C11 | C16 | H11 | 180.0° | 179.9° |
| C11 | C10 | S1 | C9 | 122.9° | 117.3° |
| C11 | C10 | S1 | H6 | 120.6° | 124.4° |
| C11 | C10 | C9 | H6 | 122.9° | 124.4° |
| C11 | C10 | S1 | C8 | 153.7° | 142.0° |
| C11 | C10 | C9 | C7 | 157.3° | 146.1° |
| C11 | C10 | C9 | H4 | 83.5° | 25.4° |
| C11 | C10 | C9 | H5 | 38.2° | 94.4° |
| C10 | C11 | C12 | H7 | 0.9° | 0.0° |
| C10 | C11 | C16 | H11 | 0.9° | 0.3° |
| S1 | C10 | C9 | H6 | 114.4° | 118.0° |
| S1 | C10 | C9 | C7 | 34.6° | 28.5° |
| C10 | S1 | C8 | C7 | 18.3° | 14.9° |
| C10 | S1 | C8 | C6 | 161.3° | 163.7° |
| S1 | C10 | C9 | H4 | 153.7° | 92.2° |
| S1 | C10 | C9 | H5 | 84.5° | 148.0° |
| C9 | C10 | S1 | C8 | 30.8° | 24.7° |
| C10 | C9 | C7 | H4 | 119.2° | 121.3° |
| C10 | C9 | C7 | H5 | 119.1° | 119.0° |
| C10 | C9 | C7 | C8 | 23.7° | 21.6° |
| C10 | C9 | C7 | N1 | 157.4° | 159.8° |
| C10 | C9 | H4 | H5 | 122.5° | 119.3° |
| S1 | C8 | C7 | C9 | 0.7° | 1.6° |
| S1 | C8 | C7 | C6 | 179.7° | 179.1° |
| S1 | C8 | C7 | N1 | 179.8° | 179.4° |
| S1 | C8 | C6 | C1 | 0.1° | 1.6° |
| S1 | C8 | C6 | C5 | 179.6° | 178.7° |
| C8 | S1 | C10 | H6 | 85.7° | 93.6° |
| C9 | C7 | C8 | N1 | 179.1° | 179.0° |
| C9 | C7 | C8 | C6 | 179.6° | 179.3° |
| C9 | C7 | N1 | C17 | 0.4° | 1.5° |
| C9 | C7 | N1 | C5 | 179.7° | 179.0° |
| C7 | C9 | H4 | H5 | 122.5° | 119.7° |
| C7 | C9 | C10 | H6 | 79.8° | 89.5° |
| O1 | C22 | C19 | S2 | 2.7° | 179.8° |
| O1 | C22 | C19 | N2 | 179.1° | 180.0° |
| O1 | C22 | N2 | O2 | 11.7° | 0.0° |
| O1 | C22 | C19 | C20 | 177.6° | 0.1° |
| O1 | C22 | N2 | H12 | 168.3° | 180.0° |
| C8 | C7 | N1 | C17 | 179.3° | 179.8° |
| C8 | C7 | N1 | C5 | 0.8° | 0.3° |
| C7 | C8 | C6 | C1 | 179.5° | 179.8° |
| C7 | C8 | C6 | C5 | 0.0° | 0.2° |
| C8 | C7 | C9 | H4 | 142.9° | 99.8° |
| C8 | C7 | C9 | H5 | 95.4° | 140.6° |
| N1 | C7 | C8 | C6 | 0.5° | 0.3° |
| C7 | N1 | C17 | C5 | 179.9° | 179.4° |
| C7 | N1 | C5 | C6 | 0.8° | 0.2° |
| C7 | N1 | C17 | C18 | 118.9° | 89.3° |
| C7 | N1 | C5 | C4 | 179.7° | 179.6° |
| N1 | C7 | C9 | H4 | 38.3° | 78.8° |
| N1 | C7 | C9 | H5 | 83.4° | 40.8° |
| C7 | N1 | C17 | H13 | 1.4° | 30.7° |
| C7 | N1 | C17 | H14 | 120.8° | 150.6° |
| C8 | C6 | C5 | N1 | 0.5° | 0.0° |
| C8 | C6 | C1 | C5 | 179.5° | 179.6° |
| C8 | C6 | C1 | C2 | 179.6° | 179.9° |
| C8 | C6 | C5 | C4 | 179.9° | 179.8° |
| C8 | C6 | C1 | H1 | 0.4° | 0.2° |
| S2 | C19 | C22 | C20 | 179.7° | 179.8° |
| S2 | C19 | C22 | N2 | 178.1° | 0.2° |
| C19 | S2 | C18 | C17 | 162.6° | 180.0° |
| C19 | S2 | C18 | C21 | 17.4° | 0.3° |
| S2 | C19 | C20 | C21 | 5.4° | 0.1° |
| S2 | C19 | C20 | H15 | 174.6° | 179.9° |
| C18 | S2 | C19 | C22 | 167.5° | 180.0° |
| S2 | C18 | C17 | N1 | 65.4° | 90.3° |
| S2 | C18 | C17 | C21 | 179.9° | 179.7° |
| C18 | S2 | C19 | C20 | 12.8° | 0.2° |
| S2 | C18 | C21 | C20 | 17.6° | 0.3° |
| S2 | C18 | C17 | H13 | 54.9° | 149.7° |
| S2 | C18 | C17 | H14 | 174.3° | 29.7° |
| S2 | C18 | C21 | H16 | 162.4° | 179.8° |
| C19 | C22 | N2 | O2 | 167.4° | 180.0° |
| C22 | C19 | C20 | C21 | 174.9° | 179.9° |
| C19 | C22 | N2 | H12 | 12.5° | 0.0° |
| C22 | C19 | C20 | H15 | 5.1° | 0.1° |
| C22 | N2 | O2 | H12 | 180.0° | 180.0° |
| N2 | C22 | C19 | C20 | 1.5° | 180.0° |
| C22 | N2 | O2 | H21 | 5.4° | 180.0° |
| C17 | N1 | C5 | C6 | 179.3° | 179.7° |
| N1 | C17 | C18 | H13 | 120.3° | 120.0° |
| N1 | C17 | C18 | H14 | 120.3° | 120.0° |
| N1 | C17 | C18 | C21 | 114.7° | 90.0° |
| C17 | N1 | C5 | C4 | 0.2° | 0.1° |
| N1 | C17 | H13 | H14 | 119.1° | 120.0° |
| N1 | C5 | C6 | C1 | 179.9° | 179.7° |
| N1 | C5 | C6 | C4 | 179.6° | 179.8° |
| C5 | N1 | C17 | C18 | 61.0° | 90.0° |
| N1 | C5 | C4 | C3 | 179.9° | 180.0° |
| N1 | C5 | C4 | H3 | 0.1° | 0.0° |
| C5 | N1 | C17 | H13 | 178.7° | 149.9° |
| C5 | N1 | C17 | H14 | 59.3° | 30.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C6 | C1 | C2 | F1 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | H3 | 179.7° | 179.8° |
| C17 | C18 | C21 | C20 | 162.3° | 180.0° |
| C18 | C17 | H13 | H14 | 119.1° | 120.0° |
| C17 | C18 | C21 | H16 | 17.7° | 0.1° |
| C19 | C20 | C21 | C18 | 7.8° | 0.1° |
| C19 | C20 | C21 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | H16 | 172.1° | 180.0° |
| C18 | C21 | C20 | H16 | 180.0° | 179.9° |
| C21 | C18 | C17 | H13 | 125.0° | 30.0° |
| C21 | C18 | C17 | H14 | 5.6° | 150.0° |
| C18 | C21 | C20 | H15 | 172.2° | 179.9° |
| C1 | C2 | F1 | C3 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| F1 | C2 | C3 | C4 | 179.9° | 180.0° |
| F1 | C2 | C1 | H1 | 0.1° | 0.0° |
| F1 | C2 | C3 | H2 | 0.1° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.8° | 179.9° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H4 | C9 | C10 | H6 | 39.4° | 149.8° |
| H5 | C9 | C10 | H6 | 161.1° | 30.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.0° |
| H8 | C13 | C14 | H9 | 0.2° | 0.3° |
| H9 | C14 | C15 | H10 | 0.2° | 0.3° |
| H10 | C15 | C16 | H11 | 0.1° | 0.2° |
| H12 | N2 | O2 | H21 | 174.6° | 0.0° |
| H15 | C20 | C21 | H16 | 7.8° | 0.0° |
