5QI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C9 | doub | 1.30Å | 1.28Å | Aromatic |
| C10 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C9 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C7 | O2 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.47Å | |
| F1 | C8 | sing | 1.40Å | 1.32Å | |
| F2 | C8 | sing | 1.40Å | 1.34Å | |
| O1 | C8 | sing | 1.43Å | 1.34Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | C11 | sing | 1.35Å | 1.35Å | |
| O3 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.48Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 1.01Å | 1.00Å | |
| N3 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N2 | C9 | 103.5° | 108.9° |
| N2 | C10 | C7 | 110.7° | 107.5° |
| N2 | C10 | H7 | 124.7° | 126.2° |
| N2 | C9 | O2 | 115.0° | 109.0° |
| N2 | C9 | H6 | 122.5° | 125.5° |
| C10 | C7 | O2 | 106.6° | 106.9° |
| C10 | C7 | C1 | 135.9° | 126.5° |
| C7 | C10 | H7 | 124.6° | 126.3° |
| C9 | O2 | C7 | 104.3° | 107.7° |
| O2 | C9 | H6 | 122.5° | 125.5° |
| O2 | C7 | C1 | 117.3° | 126.6° |
| C7 | C1 | C6 | 123.5° | 120.1° |
| C7 | C1 | C2 | 118.7° | 120.1° |
| F1 | C8 | F2 | 106.9° | 109.4° |
| F1 | C8 | O1 | 103.9° | 109.5° |
| F1 | C8 | H5 | 113.9° | 109.5° |
| F2 | C8 | O1 | 104.3° | 109.5° |
| F2 | C8 | H5 | 113.5° | 109.5° |
| C8 | O1 | C6 | 123.7° | 117.0° |
| O1 | C8 | H5 | 113.5° | 109.5° |
| O1 | C6 | C1 | 115.8° | 120.1° |
| O1 | C6 | C5 | 122.7° | 120.1° |
| C6 | C1 | C2 | 117.8° | 119.8° |
| C1 | C6 | C5 | 121.4° | 119.8° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.2° |
| C3 | C2 | H1 | 119.4° | 120.0° |
| C2 | C3 | H2 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.2° |
| C5 | C4 | N1 | 123.4° | 119.9° |
| C4 | C5 | H3 | 120.2° | 119.9° |
| C3 | C4 | N1 | 117.0° | 119.9° |
| C4 | C3 | H2 | 119.8° | 119.9° |
| C4 | N1 | C11 | 128.5° | 120.0° |
| C4 | N1 | H4 | 115.7° | 120.0° |
| C15 | C14 | C16 | 109.2° | 109.5° |
| C15 | C14 | C13 | 110.3° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.4° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.4° | 109.5° |
| C15 | C14 | H11 | 108.6° | 109.5° |
| C16 | C14 | C13 | 111.6° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.4° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C16 | C14 | H11 | 108.7° | 109.5° |
| C14 | C13 | C12 | 117.3° | 109.5° |
| C14 | C13 | H10 | 107.5° | 109.4° |
| C14 | C13 | H9 | 107.5° | 109.4° |
| C13 | C14 | H11 | 108.3° | 109.5° |
| N1 | C11 | O3 | 124.7° | 120.0° |
| N1 | C11 | C12 | 115.3° | 120.0° |
| C11 | N1 | H4 | 115.8° | 120.0° |
| O3 | C11 | C12 | 120.0° | 120.0° |
| C11 | C12 | C13 | 110.2° | 109.4° |
| C11 | C12 | N3 | 108.1° | 109.5° |
| C11 | C12 | H8 | 108.6° | 109.5° |
| C13 | C12 | N3 | 112.0° | 109.5° |
| C12 | C13 | H10 | 107.5° | 109.5° |
| C12 | C13 | H9 | 107.5° | 109.5° |
| C13 | C12 | H8 | 108.6° | 109.4° |
| N3 | C12 | H8 | 109.3° | 109.5° |
| C12 | N3 | H20 | 109.5° | 111.1° |
| C12 | N3 | H18 | 109.4° | 111.0° |
| H10 | C13 | H9 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H15 | 109.5° | 109.5° |
| H17 | C16 | H15 | 109.5° | 109.4° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H14 | C15 | H13 | 109.5° | 109.5° |
| H20 | N3 | H18 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C10 | C7 | H7 | 180.0° | 179.7° |
| C10 | N2 | C9 | O2 | 0.6° | 0.2° |
| N2 | C10 | C7 | O2 | 1.1° | 0.3° |
| N2 | C10 | C7 | C1 | 173.0° | 179.9° |
| C10 | N2 | C9 | H6 | 179.4° | 179.8° |
| C9 | N2 | C10 | C7 | 0.3° | 0.4° |
| N2 | C9 | O2 | H6 | 180.0° | 180.0° |
| N2 | C9 | O2 | C7 | 1.2° | 0.0° |
| C9 | N2 | C10 | H7 | 179.7° | 179.9° |
| C10 | C7 | O2 | C9 | 1.3° | 0.2° |
| C10 | C7 | O2 | C1 | 175.4° | 179.8° |
| C10 | C7 | C1 | C6 | 8.4° | 129.8° |
| C10 | C7 | C1 | C2 | 174.6° | 50.1° |
| C9 | O2 | C7 | C1 | 174.1° | 180.0° |
| O2 | C7 | C1 | C6 | 165.3° | 50.0° |
| O2 | C7 | C1 | C2 | 11.7° | 130.2° |
| C7 | O2 | C9 | H6 | 178.8° | 180.0° |
| O2 | C7 | C10 | H7 | 178.9° | 180.0° |
| C7 | C1 | C6 | O1 | 2.3° | 0.2° |
| C7 | C1 | C6 | C2 | 177.0° | 179.8° |
| C7 | C1 | C6 | C5 | 176.4° | 179.8° |
| C7 | C1 | C2 | C3 | 175.6° | 179.8° |
| C7 | C1 | C2 | H1 | 4.3° | 0.2° |
| C1 | C7 | C10 | H7 | 7.0° | 0.2° |
| F1 | C8 | F2 | O1 | 109.6° | 120.0° |
| F1 | C8 | F2 | H5 | 126.4° | 120.0° |
| F1 | C8 | O1 | H5 | 124.2° | 120.0° |
| F1 | C8 | O1 | C6 | 154.5° | 60.0° |
| F2 | C8 | O1 | H5 | 124.0° | 120.0° |
| F2 | C8 | O1 | C6 | 93.7° | 60.0° |
| C8 | O1 | C6 | C1 | 154.1° | 180.0° |
| C8 | O1 | C6 | C5 | 24.5° | 0.0° |
| O1 | C6 | C1 | C5 | 178.7° | 180.0° |
| O1 | C6 | C1 | C2 | 179.3° | 180.0° |
| O1 | C6 | C5 | C4 | 176.5° | 180.0° |
| O1 | C6 | C5 | H3 | 3.5° | 0.0° |
| C6 | O1 | C8 | H5 | 30.3° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.1° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C6 | C1 | C2 | H1 | 178.5° | 180.0° |
| C1 | C6 | C5 | H3 | 177.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 3.9° | 0.1° |
| C6 | C5 | C4 | N1 | 173.3° | 180.0° |
| C2 | C3 | C4 | C5 | 3.1° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 174.3° | 180.0° |
| C5 | C4 | C3 | N1 | 177.4° | 179.9° |
| C5 | C4 | N1 | C11 | 0.1° | 144.6° |
| C5 | C4 | C3 | H2 | 177.0° | 180.0° |
| C5 | C4 | N1 | H4 | 179.9° | 35.4° |
| C3 | C4 | N1 | C11 | 177.4° | 35.5° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H3 | 176.1° | 179.9° |
| C3 | C4 | N1 | H4 | 2.6° | 144.5° |
| C4 | N1 | C11 | H4 | 180.0° | 180.0° |
| C4 | N1 | C11 | O3 | 5.4° | 5.2° |
| C4 | N1 | C11 | C12 | 174.6° | 174.8° |
| N1 | C4 | C3 | H2 | 5.6° | 0.0° |
| N1 | C4 | C5 | H3 | 6.7° | 0.0° |
| C15 | C14 | C16 | C13 | 122.3° | 120.0° |
| C15 | C14 | C16 | H11 | 118.3° | 120.0° |
| C15 | C14 | C13 | H11 | 118.8° | 120.0° |
| C15 | C14 | C13 | C12 | 166.8° | 174.7° |
| C15 | C14 | C13 | H10 | 72.1° | 65.3° |
| C15 | C14 | C13 | H9 | 45.7° | 54.7° |
| C15 | C14 | C16 | H16 | 180.0° | 60.0° |
| C15 | C14 | C16 | H17 | 60.0° | 180.0° |
| C15 | C14 | C16 | H15 | 60.0° | 60.0° |
| C14 | C15 | H12 | H14 | 120.0° | 120.0° |
| C14 | C15 | H12 | H13 | 120.0° | 120.0° |
| C14 | C15 | H14 | H13 | 119.9° | 120.1° |
| C16 | C14 | C13 | H11 | 119.6° | 120.0° |
| C16 | C14 | C13 | C12 | 71.6° | 65.3° |
| C16 | C14 | C13 | H10 | 49.5° | 54.7° |
| C16 | C14 | C13 | H9 | 167.3° | 174.7° |
| C14 | C16 | H16 | H17 | 120.0° | 120.0° |
| C14 | C16 | H16 | H15 | 120.0° | 120.0° |
| C14 | C16 | H17 | H15 | 120.0° | 120.0° |
| C16 | C14 | C15 | H12 | 180.0° | 175.1° |
| C16 | C14 | C15 | H14 | 60.0° | 55.1° |
| C16 | C14 | C15 | H13 | 60.0° | 65.0° |
| C14 | C13 | C12 | C11 | 49.7° | 176.6° |
| C14 | C13 | C12 | H10 | 121.1° | 120.0° |
| C14 | C13 | C12 | H9 | 121.1° | 120.0° |
| C14 | C13 | C12 | N3 | 170.0° | 63.5° |
| C14 | C13 | H10 | H9 | 116.5° | 119.9° |
| C13 | C14 | C16 | H16 | 57.7° | 180.0° |
| C13 | C14 | C16 | H17 | 177.7° | 60.0° |
| C13 | C14 | C16 | H15 | 62.3° | 60.0° |
| C13 | C14 | C15 | H12 | 57.0° | 65.0° |
| C13 | C14 | C15 | H14 | 63.1° | 175.1° |
| C13 | C14 | C15 | H13 | 177.0° | 55.0° |
| C14 | C13 | C12 | H8 | 69.2° | 56.5° |
| N1 | C11 | O3 | C12 | 180.0° | 180.0° |
| N1 | C11 | C12 | C13 | 109.4° | 80.0° |
| N1 | C11 | C12 | N3 | 128.0° | 160.0° |
| N1 | C11 | C12 | H8 | 9.5° | 40.0° |
| O3 | C11 | C12 | C13 | 70.6° | 100.0° |
| O3 | C11 | C12 | N3 | 52.0° | 20.0° |
| O3 | C11 | C12 | H8 | 170.5° | 140.0° |
| O3 | C11 | N1 | H4 | 174.6° | 174.8° |
| C11 | C12 | C13 | N3 | 120.3° | 120.0° |
| C11 | C12 | C13 | H8 | 118.9° | 120.0° |
| C11 | C12 | N3 | H8 | 118.0° | 120.1° |
| C11 | C12 | C13 | H10 | 170.8° | 56.6° |
| C11 | C12 | C13 | H9 | 71.5° | 63.5° |
| C12 | C11 | N1 | H4 | 5.4° | 5.2° |
| C11 | C12 | N3 | H20 | 180.0° | 179.7° |
| C11 | C12 | N3 | H18 | 60.0° | 55.8° |
| C13 | C12 | N3 | H8 | 120.4° | 120.0° |
| C12 | C13 | H10 | H9 | 116.4° | 120.0° |
| C12 | C13 | C14 | H11 | 48.0° | 54.7° |
| C13 | C12 | N3 | H20 | 58.4° | 59.8° |
| C13 | C12 | N3 | H18 | 61.6° | 64.2° |
| N3 | C12 | C13 | H10 | 68.9° | 176.6° |
| N3 | C12 | C13 | H9 | 48.9° | 56.5° |
| C12 | N3 | H20 | H18 | 120.0° | 123.9° |
| H10 | C13 | C12 | H8 | 51.9° | 63.5° |
| H10 | C13 | C14 | H11 | 169.1° | 174.7° |
| H9 | C13 | C12 | H8 | 169.7° | 176.5° |
| H9 | C13 | C14 | H11 | 73.1° | 65.3° |
| H16 | C16 | H17 | H15 | 120.0° | 120.1° |
| H16 | C16 | C14 | H11 | 61.7° | 60.0° |
| H17 | C16 | C14 | H11 | 58.3° | 60.0° |
| H15 | C16 | C14 | H11 | 178.3° | 180.0° |
| H12 | C15 | H14 | H13 | 120.0° | 120.0° |
| H12 | C15 | C14 | H11 | 61.6° | 55.1° |
| H14 | C15 | C14 | H11 | 178.3° | 64.9° |
| H13 | C15 | C14 | H11 | 58.4° | 175.0° |
| H8 | C12 | N3 | H20 | 62.0° | 60.2° |
| H8 | C12 | N3 | H18 | 178.0° | 175.9° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
