A1JGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.30Å | 1.34Å | |
| N3 | C2 | sing | 1.35Å | 1.32Å | |
| S1 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.71Å | Aromatic |
| F23 | C22 | sing | 1.35Å | 1.36Å | |
| C4 | N5 | sing | 1.36Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C24 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C8 | doub | 1.40Å | 1.37Å | Aromatic |
| O13 | C11 | sing | 1.35Å | 1.40Å | |
| O13 | C14 | sing | 1.45Å | 1.40Å | |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.53Å | |
| C10 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C17 | sing | 1.46Å | 1.45Å | |
| N5 | C6 | sing | 1.35Å | 1.33Å | |
| C11 | O12 | doub | 1.22Å | 1.18Å | |
| C8 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.37Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C9 | C16 | sing | 1.51Å | 1.53Å | |
| C6 | O7 | doub | 1.22Å | 1.18Å | |
| C21 | N20 | sing | 1.40Å | 1.45Å | |
| C21 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N20 | sing | 1.35Å | 1.45Å | |
| C18 | O19 | doub | 1.21Å | 1.18Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 120.8° | 122.3° |
| N3 | C4 | N5 | 119.3° | 122.6° |
| N3 | C4 | H1 | 120.4° | 118.7° |
| N3 | C2 | S1 | 126.6° | 131.0° |
| N3 | C2 | C8 | 121.1° | 119.5° |
| C2 | S1 | C10 | 91.8° | 91.6° |
| S1 | C2 | C8 | 112.3° | 109.4° |
| S1 | C10 | C11 | 123.0° | 124.7° |
| S1 | C10 | C9 | 111.5° | 110.5° |
| F23 | C22 | C24 | 120.5° | 120.1° |
| F23 | C22 | C21 | 119.1° | 120.0° |
| C4 | N5 | C17 | 119.7° | 119.8° |
| C4 | N5 | C6 | 120.7° | 120.4° |
| N5 | C4 | H1 | 120.4° | 118.7° |
| C15 | C14 | O13 | 110.1° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.4° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C15 | C14 | H9 | 109.3° | 109.5° |
| C15 | C14 | H10 | 109.3° | 109.5° |
| C22 | C24 | C25 | 119.6° | 120.1° |
| C24 | C22 | C21 | 120.4° | 119.9° |
| C22 | C24 | H7 | 120.2° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.2° |
| C25 | C24 | H7 | 120.2° | 120.0° |
| C24 | C25 | H14 | 119.9° | 119.9° |
| C2 | C8 | C9 | 112.2° | 112.9° |
| C2 | C8 | C6 | 117.4° | 117.1° |
| C11 | O13 | C14 | 110.5° | 117.0° |
| O13 | C11 | C10 | 115.1° | 120.0° |
| O13 | C11 | O12 | 122.7° | 120.0° |
| O13 | C14 | H9 | 109.3° | 109.4° |
| O13 | C14 | H10 | 109.3° | 109.5° |
| C22 | C21 | N20 | 118.3° | 120.1° |
| C22 | C21 | C27 | 120.2° | 119.9° |
| C11 | C10 | C9 | 125.5° | 124.8° |
| C10 | C11 | O12 | 122.2° | 120.0° |
| C10 | C9 | C8 | 112.2° | 115.6° |
| C10 | C9 | C16 | 119.2° | 122.2° |
| C25 | C26 | C27 | 120.1° | 120.1° |
| C25 | C26 | H8 | 119.9° | 120.0° |
| C26 | C25 | H14 | 119.9° | 119.9° |
| C17 | N5 | C6 | 119.6° | 119.8° |
| N5 | C17 | C18 | 110.6° | 109.5° |
| N5 | C17 | H5 | 109.2° | 109.5° |
| N5 | C17 | H6 | 109.2° | 109.5° |
| N5 | C6 | C8 | 120.7° | 118.1° |
| N5 | C6 | O7 | 115.8° | 121.0° |
| C9 | C8 | C6 | 130.5° | 130.0° |
| C8 | C9 | C16 | 128.6° | 122.2° |
| C8 | C6 | O7 | 123.5° | 120.9° |
| C17 | C18 | N20 | 122.3° | 120.1° |
| C17 | C18 | O19 | 119.6° | 120.0° |
| C18 | C17 | H5 | 109.2° | 109.5° |
| C18 | C17 | H6 | 109.2° | 109.5° |
| C9 | C16 | H11 | 109.5° | 109.5° |
| C9 | C16 | H12 | 109.5° | 109.5° |
| C9 | C16 | H13 | 109.5° | 109.5° |
| N20 | C21 | C27 | 121.4° | 120.1° |
| C21 | N20 | C18 | 122.2° | 120.0° |
| C21 | N20 | H16 | 118.9° | 120.1° |
| C21 | C27 | C26 | 119.5° | 119.9° |
| C21 | C27 | H15 | 120.3° | 120.1° |
| C27 | C26 | H8 | 119.9° | 119.9° |
| C26 | C27 | H15 | 120.3° | 120.0° |
| N20 | C18 | O19 | 118.0° | 120.0° |
| C18 | N20 | H16 | 118.9° | 119.9° |
| H2 | C15 | H3 | 109.4° | 109.5° |
| H2 | C15 | H4 | 109.5° | 109.6° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.4° | 109.4° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N3 | C2 | S1 | 179.8° | 180.0° |
| N3 | C4 | N5 | H1 | 180.0° | 180.0° |
| C4 | N3 | C2 | C8 | 0.2° | 0.1° |
| N3 | C4 | N5 | C17 | 179.7° | 180.0° |
| N3 | C4 | N5 | C6 | 0.9° | 0.1° |
| N3 | C2 | S1 | C8 | 180.0° | 179.9° |
| N3 | C2 | S1 | C10 | 179.9° | 180.0° |
| C2 | N3 | C4 | N5 | 0.7° | 0.1° |
| N3 | C2 | C8 | C9 | 179.9° | 179.9° |
| N3 | C2 | C8 | C6 | 0.1° | 0.1° |
| C2 | N3 | C4 | H1 | 179.3° | 180.0° |
| C2 | S1 | C10 | C11 | 179.6° | 180.0° |
| C2 | S1 | C10 | C9 | 0.1° | 0.0° |
| S1 | C2 | C8 | C9 | 0.1° | 0.0° |
| S1 | C2 | C8 | C6 | 179.9° | 180.0° |
| C10 | S1 | C2 | C8 | 0.1° | 0.0° |
| S1 | C10 | C11 | O13 | 111.0° | 0.1° |
| S1 | C10 | C11 | C9 | 179.7° | 179.9° |
| S1 | C10 | C11 | O12 | 67.0° | 179.9° |
| S1 | C10 | C9 | C8 | 0.0° | 0.0° |
| S1 | C10 | C9 | C16 | 179.8° | 180.0° |
| F23 | C22 | C24 | C21 | 179.2° | 180.0° |
| F23 | C22 | C24 | C25 | 179.7° | 180.0° |
| F23 | C22 | C21 | N20 | 1.1° | 0.0° |
| F23 | C22 | C21 | C27 | 180.0° | 179.7° |
| F23 | C22 | C24 | H7 | 0.3° | 0.0° |
| C4 | N5 | C17 | C6 | 179.4° | 180.0° |
| C4 | N5 | C6 | C8 | 0.5° | 0.0° |
| C4 | N5 | C17 | C18 | 73.1° | 90.0° |
| C4 | N5 | C6 | O7 | 179.6° | 179.9° |
| C4 | N5 | C17 | H5 | 47.1° | 30.0° |
| C4 | N5 | C17 | H6 | 166.7° | 150.0° |
| C15 | C14 | O13 | C11 | 102.1° | 180.0° |
| C15 | C14 | O13 | H9 | 120.1° | 120.0° |
| C15 | C14 | O13 | H10 | 120.1° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 119.9° |
| C14 | C15 | H2 | H4 | 120.0° | 120.0° |
| C14 | C15 | H3 | H4 | 120.0° | 119.9° |
| C15 | C14 | H9 | H10 | 119.7° | 120.0° |
| C22 | C24 | C25 | H7 | 180.0° | 180.0° |
| C22 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | C22 | C21 | N20 | 179.7° | 180.0° |
| C24 | C22 | C21 | C27 | 0.9° | 0.2° |
| C22 | C24 | C25 | H14 | 179.9° | 179.9° |
| C25 | C24 | C22 | C21 | 0.6° | 0.0° |
| C24 | C25 | C26 | H14 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | H8 | 179.9° | 179.7° |
| C2 | C8 | C9 | C10 | 0.1° | 0.0° |
| C2 | C8 | C6 | N5 | 0.0° | 0.0° |
| C2 | C8 | C9 | C6 | 180.0° | 180.0° |
| C2 | C8 | C9 | C16 | 179.9° | 180.0° |
| C2 | C8 | C6 | O7 | 179.9° | 179.9° |
| O13 | C11 | C10 | O12 | 178.0° | 180.0° |
| O13 | C11 | C10 | C9 | 68.6° | 180.0° |
| C11 | O13 | C14 | H9 | 137.8° | 60.0° |
| C11 | O13 | C14 | H10 | 18.0° | 60.0° |
| C14 | O13 | C11 | C10 | 156.1° | 180.0° |
| C14 | O13 | C11 | O12 | 25.9° | 0.1° |
| O13 | C14 | C15 | H2 | 180.0° | 180.0° |
| O13 | C14 | C15 | H3 | 60.0° | 60.0° |
| O13 | C14 | C15 | H4 | 60.0° | 60.0° |
| O13 | C14 | H9 | H10 | 119.7° | 120.0° |
| C22 | C21 | N20 | C27 | 178.8° | 179.8° |
| C22 | C21 | C27 | C26 | 0.7° | 0.5° |
| C22 | C21 | N20 | C18 | 76.2° | 154.9° |
| C21 | C22 | C24 | H7 | 179.5° | 180.0° |
| C22 | C21 | C27 | H15 | 179.3° | 179.8° |
| C22 | C21 | N20 | H16 | 103.9° | 25.0° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C9 | C16 | 0.5° | 0.0° |
| C9 | C10 | C11 | O12 | 113.3° | 0.1° |
| C10 | C9 | C8 | C16 | 179.8° | 180.0° |
| C10 | C9 | C8 | C6 | 180.0° | 180.0° |
| C10 | C9 | C16 | H11 | 89.9° | 90.1° |
| C10 | C9 | C16 | H12 | 150.1° | 29.9° |
| C10 | C9 | C16 | H13 | 30.1° | 149.9° |
| C25 | C26 | C27 | C21 | 0.2° | 0.6° |
| C25 | C26 | C27 | H8 | 180.0° | 179.4° |
| C26 | C25 | C24 | H7 | 179.9° | 180.0° |
| C25 | C26 | C27 | H15 | 179.8° | 179.7° |
| C17 | N5 | C6 | C8 | 180.0° | 180.0° |
| N5 | C17 | C18 | H5 | 120.2° | 120.0° |
| N5 | C17 | C18 | H6 | 120.2° | 120.0° |
| C17 | N5 | C6 | O7 | 0.1° | 0.0° |
| N5 | C17 | C18 | N20 | 165.6° | 180.0° |
| N5 | C17 | C18 | O19 | 14.6° | 0.0° |
| C17 | N5 | C4 | H1 | 0.3° | 0.0° |
| N5 | C17 | H5 | H6 | 119.5° | 120.0° |
| N5 | C6 | C8 | C9 | 180.0° | 180.0° |
| N5 | C6 | C8 | O7 | 179.9° | 180.0° |
| C6 | N5 | C17 | C18 | 107.5° | 90.0° |
| C6 | N5 | C4 | H1 | 179.1° | 180.0° |
| C6 | N5 | C17 | H5 | 132.4° | 150.0° |
| C6 | N5 | C17 | H6 | 12.7° | 30.0° |
| C9 | C8 | C6 | O7 | 0.1° | 0.1° |
| C8 | C9 | C16 | H11 | 89.9° | 90.0° |
| C8 | C9 | C16 | H12 | 30.1° | 150.1° |
| C8 | C9 | C16 | H13 | 150.1° | 30.0° |
| C6 | C8 | C9 | C16 | 0.2° | 0.0° |
| C17 | C18 | N20 | C21 | 0.9° | 174.5° |
| C17 | C18 | N20 | O19 | 179.8° | 180.0° |
| C18 | C17 | H5 | H6 | 119.5° | 120.0° |
| C17 | C18 | N20 | H16 | 179.1° | 5.5° |
| C9 | C16 | H11 | H12 | 120.0° | 120.0° |
| C9 | C16 | H11 | H13 | 120.0° | 120.0° |
| C9 | C16 | H12 | H13 | 120.0° | 120.0° |
| N20 | C21 | C27 | C26 | 179.4° | 179.7° |
| C21 | N20 | C18 | H16 | 180.0° | 180.0° |
| C21 | N20 | C18 | O19 | 179.3° | 5.5° |
| N20 | C21 | C27 | H15 | 0.5° | 0.0° |
| C21 | C27 | C26 | H15 | 180.0° | 179.7° |
| C27 | C21 | N20 | C18 | 105.0° | 24.9° |
| C21 | C27 | C26 | H8 | 179.8° | 180.0° |
| C27 | C21 | N20 | H16 | 74.9° | 155.2° |
| C27 | C26 | C25 | H14 | 179.9° | 179.8° |
| N20 | C18 | C17 | H5 | 45.4° | 60.0° |
| N20 | C18 | C17 | H6 | 74.2° | 60.0° |
| O19 | C18 | C17 | H5 | 134.8° | 120.0° |
| O19 | C18 | C17 | H6 | 105.6° | 120.0° |
| O19 | C18 | N20 | H16 | 0.7° | 174.5° |
| H2 | C15 | H3 | H4 | 120.0° | 120.1° |
| H2 | C15 | C14 | H9 | 59.9° | 60.0° |
| H2 | C15 | C14 | H10 | 59.9° | 60.1° |
| H3 | C15 | C14 | H9 | 60.1° | 60.0° |
| H3 | C15 | C14 | H10 | 179.9° | 180.0° |
| H4 | C15 | C14 | H9 | 179.9° | 180.0° |
| H4 | C15 | C14 | H10 | 60.1° | 60.0° |
| H7 | C24 | C25 | H14 | 0.1° | 0.0° |
| H8 | C26 | C25 | H14 | 0.1° | 0.4° |
| H8 | C26 | C27 | H15 | 0.2° | 0.3° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
