1QS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C25 | sing | 1.35Å | 1.35Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| O22 | S20 | doub | 1.42Å | 1.42Å | |
| C23 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | S20 | sing | 1.76Å | 1.77Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | F29 | sing | 1.35Å | 1.36Å | |
| S20 | O21 | doub | 1.42Å | 1.42Å | |
| S20 | C3 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N8 | sing | 1.47Å | 1.45Å | |
| O10 | C9 | doub | 1.22Å | 1.23Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| C19 | N18 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| N18 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| N15 | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C25 | C24 | 119.6° | 120.0° |
| F30 | C25 | C26 | 119.4° | 120.0° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C25 | C24 | C23 | 119.5° | 120.0° |
| C25 | C24 | H7 | 120.3° | 120.0° |
| C25 | C26 | C27 | 119.8° | 119.9° |
| C25 | C26 | H8 | 120.1° | 120.0° |
| C24 | C23 | C28 | 119.4° | 120.1° |
| C24 | C23 | S20 | 121.4° | 120.0° |
| C23 | C24 | H7 | 120.2° | 120.0° |
| C26 | C27 | C28 | 119.3° | 120.0° |
| C26 | C27 | F29 | 120.1° | 119.9° |
| C27 | C26 | H8 | 120.1° | 120.1° |
| O22 | S20 | C23 | 108.3° | 106.4° |
| O22 | S20 | O21 | 123.0° | 123.2° |
| O22 | S20 | C3 | 110.2° | 106.4° |
| C28 | C23 | S20 | 119.1° | 120.0° |
| C23 | C28 | C27 | 121.1° | 120.0° |
| C23 | C28 | H9 | 119.5° | 120.1° |
| C23 | S20 | O21 | 107.6° | 106.4° |
| C23 | S20 | C3 | 94.7° | 107.2° |
| C28 | C27 | F29 | 120.7° | 120.0° |
| C27 | C28 | H9 | 119.5° | 120.0° |
| O21 | S20 | C3 | 109.3° | 106.4° |
| S20 | C3 | C2 | 120.5° | 120.0° |
| S20 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C3 | C2 | H11 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C2 | C1 | H10 | 119.6° | 119.9° |
| C1 | C2 | H11 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 119.1° | 120.0° |
| C1 | C6 | C7 | 118.8° | 120.0° |
| C6 | C1 | H10 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 120.0° | 120.0° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C6 | C5 | H2 | 120.0° | 120.0° |
| C6 | C7 | N8 | 113.0° | 109.5° |
| C6 | C7 | H3 | 108.6° | 109.5° |
| C6 | C7 | H4 | 108.6° | 109.5° |
| C7 | N8 | C9 | 117.3° | 120.0° |
| N8 | C7 | H3 | 108.6° | 109.5° |
| N8 | C7 | H4 | 108.6° | 109.5° |
| C7 | N8 | H12 | 121.4° | 120.0° |
| O10 | C9 | N8 | 120.5° | 120.0° |
| O10 | C9 | C11 | 121.7° | 120.0° |
| N8 | C9 | C11 | 117.7° | 120.0° |
| C9 | N8 | H12 | 121.4° | 120.0° |
| C9 | C11 | C12 | 119.2° | 120.0° |
| C9 | C11 | C19 | 120.4° | 120.0° |
| C12 | C11 | C19 | 120.4° | 120.0° |
| C11 | C12 | C13 | 119.8° | 119.5° |
| C11 | C12 | H13 | 120.1° | 120.3° |
| C11 | C19 | N18 | 119.4° | 120.5° |
| C11 | C19 | H15 | 120.3° | 119.7° |
| C12 | C13 | C14 | 119.4° | 119.5° |
| C12 | C13 | H5 | 120.3° | 120.2° |
| C13 | C12 | H13 | 120.1° | 120.2° |
| C19 | N18 | C14 | 121.2° | 120.6° |
| C19 | N18 | C17 | 132.5° | 132.4° |
| N18 | C19 | H15 | 120.3° | 119.8° |
| C13 | C14 | N18 | 119.7° | 119.9° |
| C13 | C14 | N15 | 131.3° | 132.1° |
| C14 | C13 | H5 | 120.3° | 120.3° |
| C14 | N18 | C17 | 106.3° | 107.0° |
| N18 | C14 | N15 | 109.0° | 108.0° |
| N18 | C17 | C16 | 107.0° | 107.2° |
| N18 | C17 | H6 | 126.5° | 126.4° |
| C14 | N15 | C16 | 108.3° | 109.2° |
| C17 | C16 | N15 | 109.4° | 108.6° |
| C16 | C17 | H6 | 126.5° | 126.4° |
| C17 | C16 | H14 | 125.3° | 125.7° |
| N15 | C16 | H14 | 125.3° | 125.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C25 | C24 | C26 | 179.4° | 179.9° |
| F30 | C25 | C24 | C23 | 179.3° | 179.9° |
| F30 | C25 | C26 | C27 | 179.5° | 180.0° |
| F30 | C25 | C24 | H7 | 0.8° | 0.2° |
| F30 | C25 | C26 | H8 | 0.4° | 0.1° |
| C25 | C24 | C23 | H7 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.2° | 0.1° |
| C25 | C24 | C23 | C28 | 2.1° | 0.3° |
| C25 | C24 | C23 | S20 | 178.8° | 179.8° |
| C24 | C25 | C26 | H8 | 179.8° | 179.8° |
| C26 | C25 | C24 | C23 | 1.4° | 0.0° |
| C25 | C26 | C27 | H8 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.3° | 0.2° |
| C25 | C26 | C27 | F29 | 179.6° | 179.8° |
| C26 | C25 | C24 | H7 | 178.6° | 179.7° |
| C24 | C23 | S20 | O22 | 1.9° | 156.5° |
| C24 | C23 | C28 | S20 | 176.8° | 180.0° |
| C24 | C23 | C28 | C27 | 1.7° | 0.5° |
| C24 | C23 | S20 | O21 | 137.0° | 23.5° |
| C24 | C23 | S20 | C3 | 111.1° | 90.0° |
| C24 | C23 | C28 | H9 | 178.3° | 180.0° |
| C26 | C27 | C28 | C23 | 0.5° | 0.5° |
| C26 | C27 | C28 | F29 | 179.9° | 180.0° |
| C26 | C27 | C28 | H9 | 179.5° | 180.0° |
| O22 | S20 | C23 | C28 | 178.7° | 23.5° |
| O22 | S20 | C23 | O21 | 135.0° | 132.9° |
| O22 | S20 | C23 | C3 | 113.0° | 113.5° |
| O22 | S20 | O21 | C3 | 131.6° | 122.9° |
| O22 | S20 | C3 | C2 | 32.4° | 23.5° |
| O22 | S20 | C3 | C4 | 151.0° | 155.9° |
| C23 | C28 | C27 | H9 | 180.0° | 179.5° |
| C23 | C28 | C27 | F29 | 179.6° | 179.5° |
| C28 | C23 | S20 | O21 | 46.3° | 156.4° |
| C28 | C23 | S20 | C3 | 65.7° | 90.0° |
| C28 | C23 | C24 | H7 | 177.9° | 180.0° |
| S20 | C23 | C28 | C27 | 178.5° | 179.5° |
| C23 | S20 | O21 | C3 | 101.6° | 114.1° |
| C23 | S20 | C3 | C2 | 79.0° | 90.0° |
| C23 | S20 | C3 | C4 | 97.5° | 90.6° |
| S20 | C23 | C24 | H7 | 1.1° | 0.1° |
| S20 | C23 | C28 | H9 | 1.5° | 0.0° |
| C28 | C27 | C26 | H8 | 179.8° | 179.9° |
| F29 | C27 | C26 | H8 | 0.4° | 0.1° |
| F29 | C27 | C28 | H9 | 0.4° | 0.0° |
| O21 | S20 | C3 | C2 | 170.5° | 156.4° |
| O21 | S20 | C3 | C4 | 13.0° | 23.0° |
| S20 | C3 | C2 | C4 | 176.6° | 179.4° |
| S20 | C3 | C2 | C1 | 177.6° | 180.0° |
| S20 | C3 | C4 | C5 | 177.9° | 180.0° |
| S20 | C3 | C4 | H1 | 2.1° | 0.3° |
| S20 | C3 | C2 | H11 | 2.4° | 0.6° |
| C3 | C2 | C1 | H11 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | C5 | 1.3° | 0.6° |
| C2 | C3 | C4 | H1 | 178.7° | 179.7° |
| C3 | C2 | C1 | H10 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 0.9° | 0.6° |
| C2 | C1 | C6 | H10 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 179.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 1.3° | 0.4° |
| C3 | C4 | C5 | H2 | 178.7° | 179.7° |
| C4 | C3 | C2 | H11 | 179.1° | 179.9° |
| C1 | C6 | C5 | C4 | 1.0° | 0.1° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C1 | C6 | C7 | N8 | 136.5° | 90.0° |
| C1 | C6 | C5 | H2 | 179.0° | 180.0° |
| C1 | C6 | C7 | H3 | 103.0° | 30.0° |
| C1 | C6 | C7 | H4 | 16.0° | 150.0° |
| C6 | C1 | C2 | H11 | 179.3° | 179.8° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 178.7° | 179.9° |
| C5 | C6 | C7 | N8 | 43.7° | 90.0° |
| C6 | C5 | C4 | H1 | 178.7° | 180.0° |
| C5 | C6 | C7 | H3 | 76.8° | 150.0° |
| C5 | C6 | C7 | H4 | 164.2° | 30.0° |
| C5 | C6 | C1 | H10 | 179.3° | 179.9° |
| C6 | C7 | N8 | H3 | 120.5° | 120.0° |
| C6 | C7 | N8 | H4 | 120.5° | 120.0° |
| C6 | C7 | N8 | C9 | 74.8° | 180.0° |
| C7 | C6 | C5 | H2 | 1.3° | 0.0° |
| C6 | C7 | H3 | H4 | 118.4° | 120.0° |
| C7 | C6 | C1 | H10 | 1.0° | 0.0° |
| C6 | C7 | N8 | H12 | 105.2° | 0.0° |
| C7 | N8 | C9 | O10 | 2.0° | 0.0° |
| C7 | N8 | C9 | H12 | 180.0° | 180.0° |
| C7 | N8 | C9 | C11 | 178.8° | 180.0° |
| N8 | C7 | H3 | H4 | 118.4° | 120.0° |
| O10 | C9 | N8 | C11 | 176.9° | 180.0° |
| O10 | C9 | C11 | C12 | 1.5° | 180.0° |
| O10 | C9 | C11 | C19 | 177.4° | 0.5° |
| O10 | C9 | N8 | H12 | 178.1° | 180.0° |
| N8 | C9 | C11 | C12 | 178.3° | 0.0° |
| N8 | C9 | C11 | C19 | 0.6° | 179.5° |
| C9 | N8 | C7 | H3 | 164.7° | 60.0° |
| C9 | N8 | C7 | H4 | 45.7° | 60.0° |
| C9 | C11 | C12 | C19 | 178.9° | 179.5° |
| C9 | C11 | C12 | C13 | 178.8° | 180.0° |
| C9 | C11 | C19 | N18 | 178.7° | 179.7° |
| C11 | C9 | N8 | H12 | 1.2° | 0.0° |
| C9 | C11 | C12 | H13 | 1.2° | 0.0° |
| C9 | C11 | C19 | H15 | 1.3° | 0.5° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C19 | N18 | 0.2° | 0.8° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H5 | 179.7° | 179.7° |
| C12 | C11 | C19 | H15 | 179.8° | 180.0° |
| C19 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C19 | N18 | H15 | 180.0° | 179.2° |
| C11 | C19 | N18 | C14 | 0.5° | 0.6° |
| C11 | C19 | N18 | C17 | 180.0° | 179.5° |
| C19 | C11 | C12 | H13 | 179.9° | 179.5° |
| C12 | C13 | C14 | H5 | 180.0° | 179.7° |
| C12 | C13 | C14 | N18 | 0.6° | 0.2° |
| C12 | C13 | C14 | N15 | 179.4° | 179.7° |
| C19 | N18 | C14 | C13 | 0.8° | 0.0° |
| C19 | N18 | C14 | C17 | 179.6° | 180.0° |
| C19 | N18 | C14 | N15 | 179.8° | 180.0° |
| C19 | N18 | C17 | C16 | 179.6° | 180.0° |
| C19 | N18 | C17 | H6 | 0.4° | 0.1° |
| C13 | C14 | N18 | N15 | 179.0° | 180.0° |
| C13 | C14 | N18 | C17 | 179.7° | 180.0° |
| C13 | C14 | N15 | C16 | 179.0° | 180.0° |
| C14 | C13 | C12 | H13 | 179.7° | 180.0° |
| C14 | N18 | C17 | C16 | 0.9° | 0.0° |
| N18 | C14 | N15 | C16 | 0.1° | 0.0° |
| N18 | C14 | C13 | H5 | 179.4° | 180.0° |
| C14 | N18 | C17 | H6 | 179.1° | 180.0° |
| C14 | N18 | C19 | H15 | 179.5° | 179.8° |
| C17 | N18 | C14 | N15 | 0.7° | 0.0° |
| N18 | C17 | C16 | H6 | 180.0° | 180.0° |
| N18 | C17 | C16 | N15 | 0.9° | 0.0° |
| N18 | C17 | C16 | H14 | 179.1° | 180.0° |
| C17 | N18 | C19 | H15 | 0.0° | 0.3° |
| C14 | N15 | C16 | C17 | 0.5° | 0.0° |
| N15 | C14 | C13 | H5 | 0.6° | 0.0° |
| C14 | N15 | C16 | H14 | 179.5° | 180.0° |
| C17 | C16 | N15 | H14 | 180.0° | 180.0° |
| N15 | C16 | C17 | H6 | 179.1° | 180.0° |
| H1 | C4 | C5 | H2 | 1.3° | 0.0° |
| H3 | C7 | N8 | H12 | 15.3° | 120.0° |
| H4 | C7 | N8 | H12 | 134.3° | 120.0° |
| H5 | C13 | C12 | H13 | 0.3° | 0.3° |
| H6 | C17 | C16 | H14 | 0.9° | 0.0° |
| H10 | C1 | C2 | H11 | 0.7° | 0.2° |
