4ID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C13 | sing | 1.40Å | 1.46Å | |
| F1 | C7 | sing | 1.40Å | 1.33Å | |
| N1 | C2 | sing | 1.36Å | 1.31Å | |
| S1 | C2 | sing | 1.76Å | 1.69Å | |
| S1 | C3 | sing | 1.81Å | 1.82Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | |
| F2 | C7 | sing | 1.40Å | 1.31Å | |
| N2 | C4 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.40Å | 1.37Å | |
| O2 | C4 | doub | 1.21Å | 1.22Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| S2 | C13 | sing | 1.76Å | 1.57Å | |
| S2 | C14 | sing | 1.76Å | 1.57Å | |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| F3 | C7 | sing | 1.40Å | 1.32Å | |
| N3 | C12 | sing | 1.33Å | 1.32Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 119.4° | 120.6° |
| N1 | C1 | C13 | 116.7° | 118.8° |
| C1 | N1 | C2 | 122.2° | 119.7° |
| C1 | N1 | HN1 | 118.9° | 120.2° |
| O1 | C1 | C13 | 123.9° | 120.7° |
| C1 | C13 | S2 | 117.6° | 120.5° |
| C1 | C13 | C12 | 119.1° | 119.0° |
| F1 | C7 | F2 | 110.0° | 109.5° |
| F1 | C7 | F3 | 113.4° | 109.5° |
| F1 | C7 | C6 | 110.3° | 109.5° |
| N1 | C2 | S1 | 114.2° | 119.5° |
| N1 | C2 | N3 | 122.6° | 121.1° |
| C2 | N1 | HN1 | 118.9° | 120.1° |
| C2 | S1 | C3 | 105.7° | 100.0° |
| S1 | C2 | N3 | 123.2° | 119.4° |
| S1 | C3 | C4 | 123.3° | 109.5° |
| S1 | C3 | H3 | 105.9° | 109.5° |
| S1 | C3 | H3A | 105.9° | 109.4° |
| C2 | N3 | C12 | 120.7° | 121.4° |
| F2 | C7 | F3 | 109.2° | 109.5° |
| F2 | C7 | C6 | 111.2° | 109.5° |
| C4 | N2 | C5 | 123.7° | 120.0° |
| N2 | C4 | O2 | 122.2° | 120.0° |
| N2 | C4 | C3 | 121.2° | 120.0° |
| C4 | N2 | HN2 | 118.1° | 120.0° |
| N2 | C5 | C6 | 120.5° | 120.1° |
| N2 | C5 | C11 | 121.7° | 120.1° |
| C5 | N2 | HN2 | 118.2° | 120.0° |
| O2 | C4 | C3 | 116.6° | 120.0° |
| O3 | S2 | O4 | 117.0° | 123.1° |
| O3 | S2 | C13 | 111.2° | 106.4° |
| O3 | S2 | C14 | 106.2° | 106.4° |
| O4 | S2 | C13 | 102.3° | 106.4° |
| O4 | S2 | C14 | 112.1° | 106.4° |
| C13 | S2 | C14 | 107.8° | 107.2° |
| S2 | C13 | C12 | 123.3° | 120.5° |
| S2 | C14 | C15 | 112.4° | 120.0° |
| S2 | C14 | C20 | 126.4° | 120.0° |
| C4 | C3 | H3 | 105.9° | 109.5° |
| C4 | C3 | H3A | 105.9° | 109.5° |
| F3 | C7 | C6 | 102.5° | 109.4° |
| N3 | C12 | C13 | 118.7° | 120.1° |
| N3 | C12 | H12 | 120.7° | 119.9° |
| C6 | C5 | C11 | 117.5° | 119.9° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | C8 | 122.5° | 119.9° |
| C5 | C11 | C10 | 119.5° | 119.9° |
| C5 | C11 | H11 | 120.2° | 120.1° |
| C7 | C6 | C8 | 117.5° | 120.0° |
| C6 | C8 | C9 | 119.7° | 120.0° |
| C6 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 118.6° | 120.1° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 120.7° | 120.0° |
| C9 | C10 | C11 | 122.2° | 120.1° |
| C10 | C9 | H9 | 120.7° | 119.9° |
| C9 | C10 | H10 | 118.9° | 120.0° |
| C11 | C10 | H10 | 118.9° | 119.9° |
| C10 | C11 | H11 | 120.3° | 120.1° |
| C13 | C12 | H12 | 120.6° | 120.0° |
| C15 | C14 | C20 | 121.2° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C14 | C20 | C19 | 119.1° | 120.0° |
| C14 | C20 | C21 | 125.2° | 120.0° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | H16 | 120.7° | 120.0° |
| C16 | C17 | C18 | 114.1° | 120.0° |
| C16 | C17 | C19 | 123.5° | 120.0° |
| C17 | C16 | H16 | 120.6° | 120.0° |
| C18 | C17 | C19 | 122.4° | 120.0° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.4° |
| C17 | C18 | H18B | 109.4° | 109.4° |
| C17 | C19 | C20 | 118.0° | 120.0° |
| C17 | C19 | H19 | 121.0° | 120.0° |
| C19 | C20 | C21 | 115.7° | 120.0° |
| C20 | C19 | H19 | 121.0° | 120.1° |
| C20 | C21 | H21 | 109.5° | 109.4° |
| C20 | C21 | H21A | 109.4° | 109.5° |
| C20 | C21 | H21B | 109.5° | 109.4° |
| H3 | C3 | H3A | 109.5° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | C13 | 179.5° | 179.7° |
| C1 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C2 | S1 | 179.6° | 180.0° |
| C1 | N1 | C2 | N3 | 0.9° | 0.0° |
| N1 | C1 | C13 | S2 | 179.3° | 180.0° |
| N1 | C1 | C13 | C12 | 0.4° | 0.6° |
| O1 | C1 | N1 | C2 | 179.9° | 180.0° |
| O1 | C1 | C13 | S2 | 1.2° | 0.3° |
| O1 | C1 | C13 | C12 | 179.9° | 179.7° |
| O1 | C1 | N1 | HN1 | 0.1° | 0.0° |
| C13 | C1 | N1 | C2 | 0.5° | 0.3° |
| C1 | C13 | S2 | O3 | 169.9° | 48.6° |
| C1 | C13 | S2 | O4 | 64.4° | 178.5° |
| C1 | C13 | S2 | C12 | 178.8° | 179.4° |
| C1 | C13 | S2 | C14 | 53.9° | 65.0° |
| C1 | C13 | C12 | N3 | 0.6° | 0.6° |
| C13 | C1 | N1 | HN1 | 179.5° | 179.7° |
| C1 | C13 | C12 | H12 | 179.4° | 179.7° |
| F1 | C7 | F2 | F3 | 125.1° | 120.0° |
| F1 | C7 | F2 | C6 | 122.5° | 120.0° |
| F1 | C7 | F3 | C6 | 118.9° | 120.0° |
| F1 | C7 | C6 | C5 | 55.4° | 180.0° |
| F1 | C7 | C6 | C8 | 127.6° | 0.1° |
| N1 | C2 | S1 | N3 | 179.5° | 180.0° |
| N1 | C2 | S1 | C3 | 164.3° | 180.0° |
| N1 | C2 | N3 | C12 | 1.1° | 0.0° |
| C2 | S1 | C3 | C4 | 73.2° | 180.0° |
| S1 | C2 | N3 | C12 | 179.5° | 180.0° |
| S1 | C2 | N1 | HN1 | 0.4° | 0.0° |
| C2 | S1 | C3 | H3 | 48.7° | 60.0° |
| C2 | S1 | C3 | H3A | 164.9° | 60.0° |
| C3 | S1 | C2 | N3 | 15.2° | 0.0° |
| S1 | C3 | C4 | N2 | 51.9° | 180.0° |
| S1 | C3 | C4 | O2 | 129.7° | 0.0° |
| S1 | C3 | C4 | H3 | 121.9° | 120.0° |
| S1 | C3 | C4 | H3A | 121.9° | 120.0° |
| S1 | C3 | H3 | H3A | 113.8° | 119.9° |
| C2 | N3 | C12 | C13 | 0.9° | 0.3° |
| N3 | C2 | N1 | HN1 | 179.1° | 180.0° |
| C2 | N3 | C12 | H12 | 179.1° | 180.0° |
| F2 | C7 | F3 | C6 | 118.0° | 120.0° |
| F2 | C7 | C6 | C5 | 177.7° | 59.9° |
| F2 | C7 | C6 | C8 | 5.3° | 120.0° |
| C4 | N2 | C5 | HN2 | 180.0° | 179.9° |
| N2 | C4 | O2 | C3 | 178.3° | 179.9° |
| C4 | N2 | C5 | C6 | 145.7° | 145.1° |
| C4 | N2 | C5 | C11 | 26.8° | 34.7° |
| N2 | C4 | C3 | H3 | 70.0° | 60.0° |
| N2 | C4 | C3 | H3A | 173.8° | 60.0° |
| C5 | N2 | C4 | O2 | 6.9° | 4.5° |
| C5 | N2 | C4 | C3 | 174.8° | 175.5° |
| N2 | C5 | C6 | C11 | 172.7° | 179.8° |
| N2 | C5 | C6 | C7 | 9.2° | 0.1° |
| N2 | C5 | C6 | C8 | 174.1° | 180.0° |
| N2 | C5 | C11 | C10 | 174.0° | 179.7° |
| N2 | C5 | C11 | H11 | 6.0° | 0.0° |
| O2 | C4 | N2 | HN2 | 173.1° | 175.5° |
| O2 | C4 | C3 | H3 | 108.3° | 120.0° |
| O2 | C4 | C3 | H3A | 7.9° | 120.0° |
| O3 | S2 | O4 | C13 | 121.7° | 123.0° |
| O3 | S2 | O4 | C14 | 123.1° | 122.9° |
| O3 | S2 | C13 | C14 | 116.0° | 113.6° |
| O3 | S2 | C13 | C12 | 8.9° | 132.0° |
| O3 | S2 | C14 | C15 | 124.7° | 1.4° |
| O3 | S2 | C14 | C20 | 55.8° | 178.8° |
| O4 | S2 | C13 | C14 | 118.4° | 113.6° |
| O4 | S2 | C13 | C12 | 116.7° | 0.9° |
| O4 | S2 | C14 | C15 | 4.3° | 131.5° |
| O4 | S2 | C14 | C20 | 175.3° | 48.3° |
| S2 | C13 | C12 | N3 | 179.4° | 180.0° |
| C13 | S2 | C14 | C15 | 116.1° | 115.0° |
| C13 | S2 | C14 | C20 | 63.4° | 65.3° |
| S2 | C13 | C12 | H12 | 0.6° | 0.3° |
| C14 | S2 | C13 | C12 | 124.9° | 114.4° |
| S2 | C14 | C15 | C20 | 179.6° | 179.8° |
| S2 | C14 | C15 | C16 | 179.7° | 180.0° |
| S2 | C14 | C20 | C19 | 179.4° | 179.8° |
| S2 | C14 | C20 | C21 | 0.6° | 0.0° |
| S2 | C14 | C15 | H15 | 0.3° | 0.0° |
| C3 | C4 | N2 | HN2 | 5.2° | 4.6° |
| C4 | C3 | H3 | H3A | 113.8° | 120.1° |
| F3 | C7 | C6 | C5 | 65.7° | 60.1° |
| F3 | C7 | C6 | C8 | 111.3° | 120.0° |
| N3 | C12 | C13 | H12 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 176.9° | 179.9° |
| C5 | C6 | C8 | C9 | 0.9° | 0.0° |
| C6 | C5 | C11 | C10 | 1.4° | 0.5° |
| C6 | C5 | N2 | HN2 | 34.3° | 35.0° |
| C5 | C6 | C8 | H8 | 179.1° | 180.0° |
| C6 | C5 | C11 | H11 | 178.6° | 179.8° |
| C11 | C5 | C6 | C7 | 178.1° | 179.7° |
| C11 | C5 | C6 | C8 | 1.3° | 0.2° |
| C5 | C11 | C10 | C9 | 1.1° | 0.6° |
| C5 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C5 | N2 | HN2 | 153.2° | 145.2° |
| C5 | C11 | C10 | H10 | 179.0° | 179.7° |
| C7 | C6 | C8 | C9 | 177.7° | 179.9° |
| C7 | C6 | C8 | H8 | 2.2° | 0.1° |
| C6 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 0.5° | 0.0° |
| C6 | C8 | C9 | H9 | 179.5° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C8 | C9 | C10 | H10 | 179.4° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 179.5° | 179.9° |
| C9 | C10 | C11 | H11 | 178.9° | 179.7° |
| C11 | C10 | C9 | H9 | 179.4° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C20 | C19 | 0.0° | 0.5° |
| C15 | C14 | C20 | C21 | 178.9° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C20 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C20 | C19 | C17 | 0.3° | 0.4° |
| C14 | C20 | C19 | C21 | 179.0° | 179.8° |
| C20 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C20 | C19 | H19 | 179.7° | 179.8° |
| C14 | C20 | C21 | H21 | 89.3° | 90.0° |
| C14 | C20 | C21 | H21A | 150.7° | 150.0° |
| C14 | C20 | C21 | H21B | 30.7° | 30.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.1° | 180.0° |
| C15 | C16 | C17 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 179.0° | 180.0° |
| C16 | C17 | C19 | C20 | 0.3° | 0.2° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 90.4° | 90.0° |
| C16 | C17 | C18 | H18A | 149.6° | 150.0° |
| C16 | C17 | C18 | H18B | 29.6° | 30.0° |
| C16 | C17 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C19 | C20 | 179.3° | 179.8° |
| C18 | C17 | C16 | H16 | 0.8° | 0.0° |
| C17 | C18 | H18 | H18A | 120.0° | 119.9° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 119.9° |
| C18 | C17 | C19 | H19 | 0.8° | 0.0° |
| C17 | C19 | C20 | H19 | 180.0° | 179.8° |
| C17 | C19 | C20 | C21 | 179.3° | 179.8° |
| C19 | C17 | C16 | H16 | 179.8° | 180.0° |
| C19 | C17 | C18 | H18 | 90.6° | 90.0° |
| C19 | C17 | C18 | H18A | 29.4° | 30.0° |
| C19 | C17 | C18 | H18B | 149.4° | 150.0° |
| C19 | C20 | C21 | H21 | 89.6° | 89.8° |
| C19 | C20 | C21 | H21A | 30.4° | 30.2° |
| C19 | C20 | C21 | H21B | 150.4° | 150.2° |
| C21 | C20 | C19 | H19 | 0.8° | 0.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 0.5° | 0.1° |
| H9 | C9 | C10 | H10 | 0.5° | 0.1° |
| H10 | C10 | C11 | H11 | 1.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
