4TW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | F27 | sing | 1.35Å | 1.35Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.50Å | |
| C19 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| C19 | S20 | sing | 1.76Å | 1.74Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| S20 | C16 | sing | 1.76Å | 1.77Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.42Å | |
| N15 | C13 | sing | 1.35Å | 1.36Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.39Å | |
| N5 | S2 | sing | 1.66Å | 1.66Å | |
| O4 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | C1 | sing | 1.81Å | 1.82Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | C23 | C22 | 119.8° | 120.9° |
| C23 | N24 | C25 | 121.6° | 122.0° |
| N24 | C23 | H15 | 120.1° | 119.5° |
| C23 | C22 | C21 | 120.7° | 119.1° |
| C23 | C22 | H14 | 119.7° | 120.4° |
| C22 | C23 | H15 | 120.1° | 119.5° |
| N24 | C25 | F27 | 119.4° | 119.6° |
| N24 | C25 | C26 | 122.0° | 120.8° |
| C22 | C21 | C26 | 117.3° | 118.2° |
| C22 | C21 | C18 | 120.7° | 120.9° |
| C21 | C22 | H14 | 119.6° | 120.5° |
| F27 | C25 | C26 | 118.6° | 119.6° |
| C25 | C26 | C21 | 118.6° | 119.0° |
| C25 | C26 | H16 | 120.7° | 120.5° |
| C26 | C21 | C18 | 121.9° | 120.9° |
| C21 | C26 | H16 | 120.7° | 120.5° |
| C21 | C18 | C19 | 121.5° | 122.7° |
| C21 | C18 | C17 | 124.7° | 122.7° |
| C18 | C19 | S20 | 110.4° | 109.7° |
| C19 | C18 | C17 | 113.7° | 114.5° |
| C18 | C19 | H13 | 124.8° | 125.1° |
| C19 | S20 | C16 | 91.2° | 91.2° |
| S20 | C19 | H13 | 124.8° | 125.2° |
| C18 | C17 | C16 | 115.5° | 114.7° |
| C18 | C17 | H12 | 122.3° | 122.7° |
| S20 | C16 | C17 | 109.1° | 109.9° |
| S20 | C16 | N15 | 126.2° | 125.1° |
| C17 | C16 | N15 | 124.7° | 125.0° |
| C16 | C17 | H12 | 122.3° | 122.6° |
| C16 | N15 | C13 | 123.8° | 120.0° |
| C16 | N15 | H11 | 118.1° | 120.0° |
| N15 | C13 | O14 | 122.2° | 120.0° |
| N15 | C13 | C12 | 120.1° | 120.0° |
| C13 | N15 | H11 | 118.1° | 120.1° |
| O14 | C13 | C12 | 117.7° | 120.0° |
| C13 | C12 | C10 | 107.8° | 109.5° |
| C13 | C12 | H9 | 109.9° | 109.5° |
| C13 | C12 | H10 | 109.9° | 109.5° |
| C12 | C10 | C9 | 122.2° | 120.0° |
| C12 | C10 | C11 | 118.2° | 120.0° |
| C10 | C12 | H9 | 109.9° | 109.4° |
| C10 | C12 | H10 | 109.9° | 109.5° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C10 | C9 | C8 | 121.3° | 120.2° |
| C10 | C9 | H7 | 119.3° | 120.0° |
| C10 | C11 | C6 | 119.5° | 119.9° |
| C10 | C11 | H8 | 120.2° | 120.1° |
| C9 | C8 | C7 | 119.2° | 120.1° |
| C9 | C8 | H6 | 120.4° | 120.0° |
| C8 | C9 | H7 | 119.4° | 119.9° |
| C11 | C6 | C7 | 121.0° | 119.8° |
| C11 | C6 | N5 | 117.2° | 120.1° |
| C6 | C11 | H8 | 120.3° | 120.0° |
| C8 | C7 | C6 | 119.3° | 119.9° |
| C8 | C7 | H5 | 120.3° | 120.0° |
| C7 | C8 | H6 | 120.4° | 119.9° |
| C7 | C6 | N5 | 121.7° | 120.1° |
| C6 | C7 | H5 | 120.4° | 120.0° |
| C6 | N5 | S2 | 121.2° | 120.0° |
| C6 | N5 | H4 | 106.4° | 120.0° |
| N5 | S2 | O4 | 101.1° | 104.3° |
| N5 | S2 | C1 | 109.4° | 104.5° |
| N5 | S2 | O3 | 103.6° | 104.3° |
| S2 | N5 | H4 | 106.5° | 120.0° |
| O4 | S2 | C1 | 108.3° | 110.6° |
| O4 | S2 | O3 | 124.3° | 121.0° |
| C1 | S2 | O3 | 109.1° | 110.6° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H2 | 109.4° | 109.5° |
| S2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C23 | C22 | H15 | 180.0° | 180.0° |
| N24 | C23 | C22 | C21 | 1.5° | 0.0° |
| C23 | N24 | C25 | F27 | 178.1° | 180.0° |
| C23 | N24 | C25 | C26 | 0.8° | 0.0° |
| N24 | C23 | C22 | H14 | 178.5° | 180.0° |
| C22 | C23 | N24 | C25 | 0.5° | 0.0° |
| C23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 2.9° | 0.1° |
| C23 | C22 | C21 | C18 | 179.0° | 179.7° |
| N24 | C25 | F27 | C26 | 178.9° | 180.0° |
| N24 | C25 | C26 | C21 | 2.3° | 0.1° |
| C25 | N24 | C23 | H15 | 179.5° | 179.9° |
| N24 | C25 | C26 | H16 | 177.8° | 179.8° |
| C22 | C21 | C26 | C25 | 3.2° | 0.1° |
| C22 | C21 | C26 | C18 | 176.0° | 179.7° |
| C22 | C21 | C18 | C19 | 0.7° | 179.7° |
| C22 | C21 | C18 | C17 | 175.1° | 0.3° |
| C21 | C22 | C23 | H15 | 178.5° | 180.0° |
| C22 | C21 | C26 | H16 | 176.8° | 179.7° |
| F27 | C25 | C26 | C21 | 176.6° | 180.0° |
| F27 | C25 | C26 | H16 | 3.3° | 0.2° |
| C25 | C26 | C21 | H16 | 180.0° | 179.8° |
| C25 | C26 | C21 | C18 | 179.2° | 179.8° |
| C26 | C21 | C18 | C19 | 176.6° | 0.1° |
| C26 | C21 | C18 | C17 | 0.7° | 179.9° |
| C26 | C21 | C22 | H14 | 177.1° | 180.0° |
| C21 | C18 | C19 | C17 | 176.3° | 180.0° |
| C21 | C18 | C19 | S20 | 175.0° | 179.8° |
| C21 | C18 | C17 | C16 | 176.3° | 179.9° |
| C21 | C18 | C17 | H12 | 3.7° | 0.0° |
| C21 | C18 | C19 | H13 | 5.0° | 0.0° |
| C18 | C21 | C22 | H14 | 1.0° | 0.3° |
| C18 | C21 | C26 | H16 | 0.8° | 0.1° |
| C18 | C19 | S20 | H13 | 180.0° | 179.8° |
| C18 | C19 | S20 | C16 | 1.7° | 0.3° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| S20 | C19 | C18 | C17 | 1.2° | 0.2° |
| C19 | S20 | C16 | C17 | 1.7° | 0.4° |
| C19 | S20 | C16 | N15 | 176.9° | 179.9° |
| C18 | C17 | C16 | S20 | 1.4° | 0.3° |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | N15 | 177.2° | 180.0° |
| C17 | C18 | C19 | H13 | 178.7° | 180.0° |
| S20 | C16 | C17 | N15 | 178.6° | 179.7° |
| S20 | C16 | N15 | C13 | 3.9° | 0.3° |
| S20 | C16 | N15 | H11 | 176.0° | 179.7° |
| S20 | C16 | C17 | H12 | 178.6° | 179.8° |
| C16 | S20 | C19 | H13 | 178.3° | 179.9° |
| C17 | C16 | N15 | C13 | 177.7° | 179.9° |
| C17 | C16 | N15 | H11 | 2.3° | 0.0° |
| C16 | N15 | C13 | H11 | 180.0° | 180.0° |
| C16 | N15 | C13 | O14 | 1.0° | 0.0° |
| C16 | N15 | C13 | C12 | 179.2° | 180.0° |
| N15 | C16 | C17 | H12 | 2.8° | 0.1° |
| N15 | C13 | O14 | C12 | 178.3° | 180.0° |
| N15 | C13 | C12 | C10 | 99.4° | 180.0° |
| N15 | C13 | C12 | H9 | 20.4° | 60.0° |
| N15 | C13 | C12 | H10 | 140.8° | 60.0° |
| O14 | C13 | C12 | C10 | 78.9° | 0.0° |
| O14 | C13 | C12 | H9 | 161.3° | 119.9° |
| O14 | C13 | C12 | H10 | 40.9° | 120.0° |
| O14 | C13 | N15 | H11 | 179.0° | 180.0° |
| C13 | C12 | C10 | H9 | 119.7° | 120.0° |
| C13 | C12 | C10 | H10 | 119.7° | 120.0° |
| C13 | C12 | C10 | C9 | 86.5° | 90.0° |
| C13 | C12 | C10 | C11 | 91.1° | 89.7° |
| C13 | C12 | H9 | H10 | 120.7° | 120.1° |
| C12 | C13 | N15 | H11 | 0.8° | 0.0° |
| C12 | C10 | C9 | C11 | 177.5° | 179.7° |
| C12 | C10 | C9 | C8 | 178.4° | 180.0° |
| C12 | C10 | C11 | C6 | 178.9° | 179.7° |
| C12 | C10 | C9 | H7 | 1.6° | 0.1° |
| C12 | C10 | C11 | H8 | 1.1° | 0.3° |
| C10 | C12 | H9 | H10 | 120.8° | 120.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.3° | 0.5° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H6 | 179.3° | 180.0° |
| C9 | C10 | C11 | H8 | 178.7° | 180.0° |
| C9 | C10 | C12 | H9 | 33.2° | 150.0° |
| C9 | C10 | C12 | H10 | 153.8° | 30.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.3° |
| C10 | C11 | C6 | H8 | 180.0° | 179.4° |
| C10 | C11 | C6 | C7 | 0.2° | 0.5° |
| C10 | C11 | C6 | N5 | 179.7° | 179.7° |
| C11 | C10 | C9 | H7 | 179.1° | 179.8° |
| C11 | C10 | C12 | H9 | 149.2° | 30.2° |
| C11 | C10 | C12 | H10 | 28.7° | 150.2° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.9° | 0.0° |
| C9 | C8 | C7 | H5 | 178.1° | 180.0° |
| C11 | C6 | C7 | C8 | 1.5° | 0.3° |
| C11 | C6 | C7 | N5 | 179.8° | 179.8° |
| C11 | C6 | N5 | S2 | 98.2° | 135.2° |
| C11 | C6 | N5 | H4 | 23.5° | 44.7° |
| C11 | C6 | C7 | H5 | 178.6° | 179.8° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 178.7° | 180.0° |
| C7 | C8 | C9 | H7 | 179.3° | 179.9° |
| C7 | C6 | N5 | S2 | 81.6° | 45.0° |
| C7 | C6 | N5 | H4 | 156.7° | 135.0° |
| C6 | C7 | C8 | H6 | 178.2° | 180.0° |
| C7 | C6 | C11 | H8 | 179.8° | 180.0° |
| C6 | N5 | S2 | H4 | 121.6° | 180.0° |
| C6 | N5 | S2 | O4 | 174.3° | 178.9° |
| C6 | N5 | S2 | C1 | 60.1° | 65.0° |
| C6 | N5 | S2 | O3 | 56.1° | 51.1° |
| N5 | C6 | C7 | H5 | 1.3° | 0.0° |
| N5 | C6 | C11 | H8 | 0.3° | 0.3° |
| N5 | S2 | O4 | C1 | 115.0° | 111.8° |
| N5 | S2 | O4 | O3 | 115.1° | 116.7° |
| N5 | S2 | C1 | O3 | 112.7° | 111.6° |
| N5 | S2 | C1 | H1 | 180.0° | 60.0° |
| N5 | S2 | C1 | H2 | 60.0° | 60.0° |
| N5 | S2 | C1 | H3 | 60.0° | 180.0° |
| O4 | S2 | C1 | O3 | 137.9° | 136.7° |
| O4 | S2 | C1 | H1 | 70.6° | 171.7° |
| O4 | S2 | C1 | H2 | 169.4° | 51.6° |
| O4 | S2 | C1 | H3 | 49.4° | 68.4° |
| O4 | S2 | N5 | H4 | 52.7° | 1.1° |
| S2 | C1 | H1 | H2 | 120.0° | 120.0° |
| S2 | C1 | H1 | H3 | 120.0° | 120.0° |
| S2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | S2 | N5 | H4 | 61.5° | 115.0° |
| O3 | S2 | C1 | H1 | 67.3° | 51.6° |
| O3 | S2 | C1 | H2 | 52.7° | 171.7° |
| O3 | S2 | C1 | H3 | 172.7° | 68.4° |
| O3 | S2 | N5 | H4 | 177.7° | 128.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 1.8° | 0.0° |
| H6 | C8 | C9 | H7 | 0.7° | 0.1° |
| H14 | C22 | C23 | H15 | 1.5° | 0.1° |
