5DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.49Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.50Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.53Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.39Å | |
| C3 | C25 | sing | 1.51Å | 1.48Å | |
| C10 | C12 | sing | 1.39Å | 1.54Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | S16 | sing | 1.76Å | 1.85Å | |
| C9 | N15 | sing | 1.33Å | 1.41Å | Aromatic |
| C9 | N8 | sing | 1.35Å | 1.29Å | Aromatic |
| C7 | N11 | sing | 1.37Å | 1.19Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.28Å | Aromatic |
| C22 | C23 | sing | 1.54Å | 1.51Å | |
| C22 | C21 | sing | 1.55Å | 1.49Å | |
| C23 | C24 | sing | 1.54Å | 1.42Å | |
| C21 | C20 | sing | 1.55Å | 1.49Å | |
| C24 | C20 | sing | 1.54Å | 1.53Å | |
| C20 | N19 | sing | 1.46Å | 1.53Å | |
| C25 | F26 | sing | 1.40Å | 1.34Å | |
| C25 | F27 | sing | 1.40Å | 1.33Å | |
| C25 | F28 | sing | 1.40Å | 1.26Å | |
| N19 | S16 | sing | 1.66Å | 1.69Å | |
| O17 | S16 | doub | 1.42Å | 1.41Å | |
| O18 | S16 | doub | 1.42Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 128.3° | 119.9° |
| C1 | C2 | C3 | 113.8° | 120.1° |
| C2 | C1 | H1 | 115.9° | 120.1° |
| C1 | C2 | H2 | 123.1° | 120.0° |
| C1 | C6 | C5 | 115.3° | 119.7° |
| C1 | C6 | C7 | 126.1° | 120.2° |
| C6 | C1 | H1 | 115.8° | 120.0° |
| C4 | C5 | C6 | 123.3° | 119.8° |
| C5 | C4 | C3 | 117.0° | 120.2° |
| C4 | C5 | H5 | 118.4° | 120.1° |
| C5 | C4 | H4 | 121.5° | 119.9° |
| C5 | C6 | C7 | 118.4° | 120.1° |
| C6 | C5 | H5 | 118.3° | 120.0° |
| C2 | C3 | C4 | 122.3° | 120.3° |
| C2 | C3 | C25 | 120.7° | 119.8° |
| C3 | C2 | H2 | 123.1° | 119.9° |
| C4 | C3 | C25 | 116.9° | 119.9° |
| C3 | C4 | H4 | 121.5° | 119.9° |
| C14 | C13 | C12 | 117.4° | 119.5° |
| C13 | C14 | N15 | 126.1° | 121.4° |
| C14 | C13 | H13 | 121.3° | 120.3° |
| C13 | C14 | H14 | 117.0° | 119.3° |
| C13 | C12 | C10 | 116.5° | 118.3° |
| C13 | C12 | S16 | 118.6° | 120.9° |
| C12 | C13 | H13 | 121.3° | 120.3° |
| C14 | N15 | C9 | 114.2° | 121.5° |
| N15 | C14 | H14 | 117.0° | 119.2° |
| C6 | C7 | N11 | 121.7° | 125.2° |
| C6 | C7 | N8 | 132.4° | 125.1° |
| C3 | C25 | F26 | 122.2° | 109.5° |
| C3 | C25 | F27 | 110.5° | 109.4° |
| C3 | C25 | F28 | 109.0° | 109.5° |
| C12 | C10 | C9 | 115.0° | 119.4° |
| C12 | C10 | N11 | 137.6° | 134.2° |
| C10 | C12 | S16 | 124.9° | 120.9° |
| C9 | C10 | N11 | 107.4° | 106.4° |
| C10 | C9 | N15 | 130.8° | 119.9° |
| C10 | C9 | N8 | 97.1° | 107.0° |
| C10 | N11 | C7 | 109.8° | 107.0° |
| C10 | N11 | H11 | 125.1° | 126.5° |
| C12 | S16 | N19 | 93.2° | 107.2° |
| C12 | S16 | O17 | 111.2° | 106.4° |
| C12 | S16 | O18 | 109.3° | 106.4° |
| N15 | C9 | N8 | 132.1° | 133.1° |
| C9 | N8 | C7 | 119.9° | 109.9° |
| N11 | C7 | N8 | 105.7° | 109.7° |
| C7 | N11 | H11 | 125.1° | 126.5° |
| C23 | C22 | C21 | 112.7° | 104.2° |
| C22 | C23 | C24 | 103.9° | 106.6° |
| C23 | C22 | H221 | 108.7° | 110.5° |
| C23 | C22 | H222 | 108.7° | 110.5° |
| C22 | C23 | H231 | 110.8° | 110.1° |
| C22 | C23 | H232 | 110.8° | 110.0° |
| C22 | C21 | C20 | 98.2° | 102.8° |
| C21 | C22 | H221 | 108.6° | 110.5° |
| C21 | C22 | H222 | 108.6° | 110.5° |
| C22 | C21 | H211 | 112.2° | 110.8° |
| C22 | C21 | H212 | 112.2° | 110.8° |
| C23 | C24 | C20 | 106.5° | 106.6° |
| C24 | C23 | H231 | 110.9° | 110.0° |
| C24 | C23 | H232 | 110.8° | 110.0° |
| C23 | C24 | H241 | 110.2° | 110.1° |
| C23 | C24 | H242 | 110.2° | 110.0° |
| C21 | C20 | C24 | 112.1° | 104.2° |
| C21 | C20 | N19 | 111.0° | 110.5° |
| C20 | C21 | H211 | 112.2° | 110.7° |
| C20 | C21 | H212 | 112.2° | 110.7° |
| C21 | C20 | H20 | 106.8° | 110.5° |
| C24 | C20 | N19 | 113.5° | 110.5° |
| C20 | C24 | H241 | 110.2° | 110.0° |
| C20 | C24 | H242 | 110.2° | 110.0° |
| C24 | C20 | H20 | 106.4° | 110.5° |
| C20 | N19 | S16 | 128.2° | 120.0° |
| N19 | C20 | H20 | 106.4° | 110.6° |
| C20 | N19 | H19 | 104.6° | 120.0° |
| F26 | C25 | F27 | 114.7° | 109.5° |
| F26 | C25 | F28 | 96.5° | 109.5° |
| F27 | C25 | F28 | 100.4° | 109.5° |
| N19 | S16 | O17 | 111.7° | 106.4° |
| N19 | S16 | O18 | 102.0° | 106.4° |
| S16 | N19 | H19 | 104.6° | 119.9° |
| O17 | S16 | O18 | 124.5° | 123.2° |
| H221 | C22 | H222 | 109.5° | 110.5° |
| H231 | C23 | H232 | 109.5° | 110.1° |
| H211 | C21 | H212 | 109.4° | 110.8° |
| H241 | C24 | H242 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C7 | 176.0° | 180.0° |
| C1 | C2 | C3 | C25 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.0° |
| C1 | C6 | C5 | C7 | 175.3° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C7 | N11 | 22.9° | 180.0° |
| C1 | C6 | C7 | N8 | 162.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 178.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 176.8° | 180.0° |
| C5 | C4 | C3 | C25 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C5 | C6 | C7 | N11 | 151.8° | 0.1° |
| C5 | C6 | C7 | N8 | 22.9° | 180.0° |
| C5 | C6 | C1 | H1 | 178.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.0° | 180.0° |
| C2 | C3 | C4 | C25 | 180.0° | 180.0° |
| C2 | C3 | C25 | F26 | 82.1° | 90.0° |
| C2 | C3 | C25 | F27 | 138.2° | 150.0° |
| C2 | C3 | C25 | F28 | 28.9° | 30.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C4 | C3 | C25 | F26 | 97.9° | 90.0° |
| C4 | C3 | C25 | F27 | 41.7° | 30.0° |
| C4 | C3 | C25 | F28 | 151.1° | 150.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.6° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 0.6° | 0.0° |
| C14 | C13 | C12 | S16 | 179.6° | 180.0° |
| C13 | C14 | N15 | C9 | 1.2° | 0.0° |
| C12 | C13 | C14 | N15 | 0.3° | 0.0° |
| C13 | C12 | C10 | S16 | 179.8° | 180.0° |
| C13 | C12 | C10 | C9 | 0.6° | 0.0° |
| C13 | C12 | C10 | N11 | 179.4° | 179.9° |
| C13 | C12 | S16 | N19 | 101.9° | 115.0° |
| C13 | C12 | S16 | O17 | 143.2° | 1.5° |
| C13 | C12 | S16 | O18 | 2.0° | 131.5° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C14 | N15 | C9 | C10 | 1.3° | 0.0° |
| C14 | N15 | C9 | N8 | 179.3° | 179.9° |
| N15 | C14 | C13 | H13 | 179.7° | 179.7° |
| C6 | C7 | N11 | C10 | 176.3° | 180.0° |
| C6 | C7 | N8 | C9 | 175.7° | 180.0° |
| C6 | C7 | N11 | N8 | 175.9° | 180.0° |
| C7 | C6 | C1 | H1 | 4.0° | 0.3° |
| C7 | C6 | C5 | H5 | 3.2° | 0.0° |
| C6 | C7 | N11 | H11 | 3.7° | 0.1° |
| C3 | C25 | F26 | F27 | 138.2° | 119.9° |
| C3 | C25 | F26 | F28 | 117.3° | 120.0° |
| C3 | C25 | F27 | F28 | 114.9° | 120.0° |
| C25 | C3 | C2 | H2 | 0.3° | 0.1° |
| C25 | C3 | C4 | H4 | 0.1° | 0.0° |
| C12 | C10 | C9 | N11 | 180.0° | 179.9° |
| C12 | C10 | C9 | N15 | 0.4° | 0.0° |
| C12 | C10 | C9 | N8 | 179.9° | 179.9° |
| C12 | C10 | N11 | C7 | 179.7° | 179.9° |
| C10 | C12 | S16 | N19 | 78.3° | 65.0° |
| C10 | C12 | S16 | O17 | 36.5° | 178.5° |
| C10 | C12 | S16 | O18 | 177.8° | 48.5° |
| C10 | C12 | C13 | H13 | 179.4° | 179.7° |
| C12 | C10 | N11 | H11 | 0.3° | 0.2° |
| C9 | C10 | C12 | S16 | 179.6° | 180.0° |
| C10 | C9 | N15 | N8 | 179.4° | 180.0° |
| C9 | C10 | N11 | C7 | 0.4° | 0.0° |
| C10 | C9 | N8 | C7 | 0.1° | 0.0° |
| C9 | C10 | N11 | H11 | 179.7° | 179.9° |
| N11 | C10 | C12 | S16 | 0.4° | 0.1° |
| N11 | C10 | C9 | N15 | 179.7° | 180.0° |
| N11 | C10 | C9 | N8 | 0.1° | 0.0° |
| C10 | N11 | C7 | H11 | 180.0° | 179.9° |
| C10 | N11 | C7 | N8 | 0.4° | 0.0° |
| C12 | S16 | N19 | C20 | 35.8° | 63.7° |
| C12 | S16 | N19 | O17 | 114.4° | 113.5° |
| C12 | S16 | N19 | O18 | 110.5° | 113.5° |
| C12 | S16 | O17 | O18 | 134.2° | 123.0° |
| S16 | C12 | C13 | H13 | 0.4° | 0.3° |
| C12 | S16 | N19 | H19 | 158.3° | 116.3° |
| N15 | C9 | N8 | C7 | 179.4° | 180.0° |
| C9 | N15 | C14 | H14 | 178.8° | 180.0° |
| C9 | N8 | C7 | N11 | 0.4° | 0.0° |
| N8 | C7 | N11 | H11 | 179.6° | 179.9° |
| C23 | C22 | C21 | H221 | 120.5° | 118.7° |
| C23 | C22 | C21 | H222 | 120.5° | 118.7° |
| C22 | C23 | C24 | H231 | 119.1° | 119.3° |
| C22 | C23 | C24 | H232 | 119.1° | 119.3° |
| C23 | C22 | C21 | C20 | 23.4° | 38.0° |
| C22 | C23 | C24 | C20 | 17.6° | 0.0° |
| C23 | C22 | H221 | H222 | 118.5° | 122.6° |
| C22 | C23 | H231 | H232 | 122.5° | 121.5° |
| C23 | C22 | C21 | H211 | 94.7° | 156.2° |
| C23 | C22 | C21 | H212 | 141.5° | 80.3° |
| C22 | C23 | C24 | H241 | 102.0° | 119.3° |
| C22 | C23 | C24 | H242 | 137.1° | 119.2° |
| C21 | C22 | C23 | C24 | 27.4° | 23.6° |
| C22 | C21 | C20 | H211 | 118.1° | 118.3° |
| C22 | C21 | C20 | H212 | 118.1° | 118.3° |
| C22 | C21 | C20 | C24 | 11.6° | 37.9° |
| C22 | C21 | C20 | N19 | 116.6° | 156.6° |
| C21 | C22 | H221 | H222 | 118.5° | 122.6° |
| C21 | C22 | C23 | H231 | 146.5° | 95.7° |
| C21 | C22 | C23 | H232 | 91.7° | 142.9° |
| C22 | C21 | H211 | H212 | 125.3° | 123.4° |
| C22 | C21 | C20 | H20 | 127.8° | 80.7° |
| C23 | C24 | C20 | C21 | 3.9° | 23.6° |
| C23 | C24 | C20 | H241 | 119.5° | 119.3° |
| C23 | C24 | C20 | H242 | 119.5° | 119.3° |
| C23 | C24 | C20 | N19 | 130.7° | 142.3° |
| C24 | C23 | C22 | H221 | 147.9° | 95.1° |
| C24 | C23 | C22 | H222 | 93.1° | 142.3° |
| C24 | C23 | H231 | H232 | 122.6° | 121.4° |
| C23 | C24 | H241 | H242 | 121.4° | 121.4° |
| C23 | C24 | C20 | H20 | 112.6° | 95.0° |
| C21 | C20 | C24 | N19 | 126.8° | 118.7° |
| C21 | C20 | C24 | H20 | 116.5° | 118.6° |
| C21 | C20 | N19 | H20 | 115.9° | 122.6° |
| C21 | C20 | N19 | S16 | 80.8° | 144.4° |
| C20 | C21 | C22 | H221 | 143.9° | 80.8° |
| C20 | C21 | C22 | H222 | 97.1° | 156.7° |
| C20 | C21 | H211 | H212 | 125.3° | 123.3° |
| C21 | C20 | C24 | H241 | 115.6° | 95.7° |
| C21 | C20 | C24 | H242 | 123.4° | 142.9° |
| C21 | C20 | N19 | H19 | 41.7° | 35.6° |
| C24 | C20 | N19 | H20 | 116.7° | 122.6° |
| C24 | C20 | N19 | S16 | 151.8° | 100.9° |
| C20 | C24 | C23 | H231 | 136.7° | 119.4° |
| C20 | C24 | C23 | H232 | 101.5° | 119.3° |
| C24 | C20 | C21 | H211 | 106.6° | 156.3° |
| C24 | C20 | C21 | H212 | 129.7° | 80.4° |
| C20 | C24 | H241 | H242 | 121.4° | 121.4° |
| C24 | C20 | N19 | H19 | 85.7° | 79.1° |
| C20 | N19 | S16 | H19 | 122.4° | 180.0° |
| C20 | N19 | S16 | O17 | 150.2° | 49.8° |
| C20 | N19 | S16 | O18 | 74.7° | 177.2° |
| N19 | C20 | C21 | H211 | 125.3° | 85.1° |
| N19 | C20 | C21 | H212 | 1.5° | 38.3° |
| N19 | C20 | C24 | H241 | 11.2° | 23.0° |
| N19 | C20 | C24 | H242 | 109.8° | 98.4° |
| F26 | C25 | F27 | F28 | 102.1° | 120.1° |
| N19 | S16 | O17 | O18 | 123.1° | 123.0° |
| S16 | N19 | C20 | H20 | 35.1° | 21.8° |
| O17 | S16 | N19 | H19 | 87.3° | 130.2° |
| O18 | S16 | N19 | H19 | 47.7° | 2.8° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H5 | C5 | C4 | H4 | 1.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.4° |
| H221 | C22 | C23 | H231 | 93.0° | 145.7° |
| H221 | C22 | C23 | H232 | 28.8° | 24.2° |
| H221 | C22 | C21 | H211 | 25.8° | 37.5° |
| H221 | C22 | C21 | H212 | 98.0° | 160.9° |
| H222 | C22 | C23 | H231 | 26.1° | 23.0° |
| H222 | C22 | C23 | H232 | 147.8° | 98.5° |
| H222 | C22 | C21 | H211 | 144.8° | 85.1° |
| H222 | C22 | C21 | H212 | 21.1° | 38.4° |
| H231 | C23 | C24 | H241 | 17.1° | 0.0° |
| H231 | C23 | C24 | H242 | 103.8° | 121.4° |
| H232 | C23 | C24 | H241 | 138.9° | 121.4° |
| H232 | C23 | C24 | H242 | 18.0° | 0.0° |
| H211 | C21 | C20 | H20 | 9.7° | 37.6° |
| H212 | C21 | C20 | H20 | 114.0° | 161.0° |
| H241 | C24 | C20 | H20 | 127.9° | 145.6° |
| H242 | C24 | C20 | H20 | 6.9° | 24.2° |
| H20 | C20 | N19 | H19 | 157.5° | 158.3° |
