Q2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | S28 | sing | 1.81Å | 1.75Å | |
| O29 | S28 | doub | 1.42Å | 1.43Å | |
| C27 | N26 | sing | 1.46Å | 1.46Å | |
| S28 | N26 | sing | 1.66Å | 1.64Å | |
| S28 | O30 | doub | 1.42Å | 1.43Å | |
| N26 | C6 | sing | 1.38Å | 1.43Å | |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.52Å | |
| C7 | N8 | doub | 1.31Å | 1.46Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| F18 | C15 | sing | 1.40Å | 1.35Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | N25 | sing | 1.40Å | 1.42Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N8 | C13 | sing | 1.36Å | 1.34Å | |
| N25 | C9 | sing | 1.39Å | 1.37Å | |
| N14 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N14 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.45Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | F16 | sing | 1.40Å | 1.36Å | |
| C15 | F17 | sing | 1.40Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| N25 | H9 | sing | 0.97Å | 1.00Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | S28 | O29 | 108.6° | 110.6° |
| C31 | S28 | N26 | 106.0° | 104.5° |
| C31 | S28 | O30 | 109.0° | 110.5° |
| S28 | C31 | H13 | 109.5° | 109.4° |
| S28 | C31 | H14 | 109.4° | 109.5° |
| S28 | C31 | H15 | 109.5° | 109.5° |
| O29 | S28 | N26 | 106.7° | 104.2° |
| O29 | S28 | O30 | 119.1° | 121.0° |
| C27 | N26 | S28 | 117.3° | 120.0° |
| C27 | N26 | C6 | 117.4° | 120.0° |
| N26 | C27 | H10 | 109.5° | 109.5° |
| N26 | C27 | H11 | 109.5° | 109.5° |
| N26 | C27 | H12 | 109.5° | 109.5° |
| N26 | S28 | O30 | 106.7° | 104.3° |
| S28 | N26 | C6 | 125.3° | 120.0° |
| N26 | C6 | N5 | 110.6° | 119.9° |
| N26 | C6 | C1 | 123.0° | 119.8° |
| C6 | N5 | C4 | 115.9° | 121.8° |
| N5 | C6 | C1 | 126.3° | 120.3° |
| N5 | C4 | C3 | 123.6° | 121.2° |
| N5 | C4 | H16 | 118.2° | 119.4° |
| C6 | C1 | C7 | 125.1° | 120.6° |
| C6 | C1 | C2 | 114.3° | 118.7° |
| C20 | C19 | C23 | 120.3° | 120.0° |
| C19 | C20 | C21 | 120.2° | 119.9° |
| C20 | C19 | H5 | 119.8° | 119.9° |
| C19 | C20 | H6 | 119.9° | 120.0° |
| C19 | C23 | C24 | 119.8° | 120.2° |
| C23 | C19 | H5 | 119.9° | 120.1° |
| C19 | C23 | H17 | 120.1° | 119.9° |
| C20 | C21 | N25 | 122.3° | 120.1° |
| C20 | C21 | C22 | 119.2° | 119.9° |
| C21 | C20 | H6 | 119.9° | 120.0° |
| C1 | C7 | N8 | 115.4° | 120.0° |
| C7 | C1 | C2 | 120.6° | 120.6° |
| C1 | C7 | H3 | 122.3° | 120.1° |
| C7 | N8 | C13 | 123.6° | 120.0° |
| N8 | C7 | H3 | 122.3° | 119.9° |
| C4 | C3 | C2 | 119.0° | 119.6° |
| C4 | C3 | H2 | 120.5° | 120.2° |
| C3 | C4 | H16 | 118.2° | 119.4° |
| C1 | C2 | C3 | 120.9° | 118.3° |
| C1 | C2 | H1 | 119.5° | 120.8° |
| F18 | C15 | C12 | 113.2° | 109.5° |
| F18 | C15 | F16 | 104.7° | 109.5° |
| F18 | C15 | F17 | 106.4° | 109.5° |
| C23 | C24 | C22 | 120.5° | 120.1° |
| C23 | C24 | H8 | 119.7° | 119.9° |
| C24 | C23 | H17 | 120.1° | 120.0° |
| N25 | C21 | C22 | 118.5° | 120.0° |
| C21 | N25 | C9 | 129.6° | 119.9° |
| C21 | N25 | H9 | 115.2° | 120.0° |
| C21 | C22 | C24 | 120.0° | 119.9° |
| C21 | C22 | H7 | 120.0° | 120.1° |
| N8 | C13 | N14 | 118.1° | 120.6° |
| N8 | C13 | C12 | 121.6° | 120.6° |
| N25 | C9 | N14 | 115.2° | 119.1° |
| N25 | C9 | N10 | 118.6° | 119.1° |
| C9 | N25 | H9 | 115.2° | 120.0° |
| C9 | N14 | C13 | 118.4° | 120.6° |
| N14 | C9 | N10 | 126.1° | 121.8° |
| N14 | C13 | C12 | 120.1° | 118.9° |
| C9 | N10 | C11 | 115.7° | 121.0° |
| C13 | C12 | C11 | 115.3° | 118.5° |
| C13 | C12 | C15 | 125.5° | 120.7° |
| C24 | C22 | H7 | 120.0° | 120.0° |
| C22 | C24 | H8 | 119.7° | 120.0° |
| N10 | C11 | C12 | 124.4° | 119.3° |
| N10 | C11 | H4 | 117.8° | 120.3° |
| C11 | C12 | C15 | 119.2° | 120.8° |
| C12 | C11 | H4 | 117.8° | 120.4° |
| C12 | C15 | F16 | 112.3° | 109.4° |
| C12 | C15 | F17 | 112.8° | 109.5° |
| C3 | C2 | H1 | 119.6° | 120.9° |
| C2 | C3 | H2 | 120.5° | 120.2° |
| F16 | C15 | F17 | 106.9° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.4° |
| H10 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.4° | 109.4° |
| H13 | C31 | H14 | 109.5° | 109.4° |
| H13 | C31 | H15 | 109.5° | 109.5° |
| H14 | C31 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | S28 | O29 | N26 | 113.9° | 111.8° |
| C31 | S28 | O29 | O30 | 125.4° | 131.5° |
| C31 | S28 | N26 | C27 | 76.5° | 90.0° |
| C31 | S28 | N26 | O30 | 116.1° | 116.1° |
| C31 | S28 | N26 | C6 | 101.8° | 90.0° |
| S28 | C31 | H13 | H14 | 120.0° | 120.0° |
| S28 | C31 | H13 | H15 | 120.0° | 120.0° |
| S28 | C31 | H14 | H15 | 120.0° | 120.0° |
| O29 | S28 | N26 | C27 | 39.1° | 26.1° |
| O29 | S28 | N26 | O30 | 128.3° | 127.8° |
| O29 | S28 | N26 | C6 | 142.6° | 154.0° |
| O29 | S28 | C31 | H13 | 180.0° | 51.6° |
| O29 | S28 | C31 | H14 | 60.0° | 68.4° |
| O29 | S28 | C31 | H15 | 60.0° | 171.6° |
| C27 | N26 | S28 | C6 | 178.4° | 179.9° |
| C27 | N26 | S28 | O30 | 167.4° | 153.9° |
| C27 | N26 | C6 | N5 | 84.3° | 94.9° |
| C27 | N26 | C6 | C1 | 98.9° | 84.5° |
| N26 | C27 | H10 | H11 | 120.0° | 120.0° |
| N26 | C27 | H10 | H12 | 120.0° | 120.1° |
| N26 | C27 | H11 | H12 | 120.0° | 120.1° |
| S28 | N26 | C6 | N5 | 94.1° | 85.0° |
| S28 | N26 | C6 | C1 | 82.8° | 95.6° |
| S28 | N26 | C27 | H10 | 180.0° | 85.0° |
| S28 | N26 | C27 | H11 | 60.0° | 35.0° |
| S28 | N26 | C27 | H12 | 60.0° | 155.0° |
| N26 | S28 | C31 | H13 | 65.7° | 60.0° |
| N26 | S28 | C31 | H14 | 54.3° | 180.0° |
| N26 | S28 | C31 | H15 | 174.3° | 60.0° |
| O30 | S28 | N26 | C6 | 14.3° | 26.1° |
| O30 | S28 | C31 | H13 | 48.9° | 171.7° |
| O30 | S28 | C31 | H14 | 168.9° | 68.4° |
| O30 | S28 | C31 | H15 | 71.2° | 51.6° |
| N26 | C6 | N5 | C1 | 176.7° | 179.4° |
| N26 | C6 | N5 | C4 | 175.7° | 180.0° |
| N26 | C6 | C1 | C7 | 6.4° | 0.4° |
| N26 | C6 | C1 | C2 | 174.8° | 180.0° |
| C6 | N26 | C27 | H10 | 1.5° | 95.1° |
| C6 | N26 | C27 | H11 | 121.5° | 145.0° |
| C6 | N26 | C27 | H12 | 118.5° | 25.0° |
| N5 | C6 | C1 | C7 | 177.2° | 179.8° |
| C6 | N5 | C4 | C3 | 0.2° | 0.3° |
| N5 | C6 | C1 | C2 | 1.6° | 0.6° |
| C6 | N5 | C4 | H16 | 179.9° | 179.7° |
| C4 | N5 | C6 | C1 | 1.0° | 0.6° |
| N5 | C4 | C3 | H16 | 180.0° | 180.0° |
| N5 | C4 | C3 | C2 | 0.1° | 0.0° |
| N5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C6 | C1 | C7 | C2 | 178.7° | 179.7° |
| C6 | C1 | C7 | N8 | 107.4° | 175.2° |
| C6 | C1 | C2 | C3 | 1.2° | 0.3° |
| C6 | C1 | C2 | H1 | 178.8° | 179.7° |
| C6 | C1 | C7 | H3 | 72.6° | 4.6° |
| C20 | C19 | C23 | H5 | 180.0° | 179.7° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C20 | C19 | C23 | C24 | 0.7° | 0.0° |
| C19 | C20 | C21 | N25 | 177.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.0° |
| C20 | C19 | C23 | H17 | 179.3° | 180.0° |
| C23 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | C23 | C24 | H17 | 180.0° | 180.0° |
| C19 | C23 | C24 | C22 | 0.5° | 0.0° |
| C23 | C19 | C20 | H6 | 179.4° | 180.0° |
| C19 | C23 | C24 | H8 | 179.5° | 180.0° |
| C20 | C21 | N25 | C22 | 177.6° | 179.9° |
| C20 | C21 | N25 | C9 | 34.9° | 34.7° |
| C20 | C21 | C22 | C24 | 1.7° | 0.0° |
| C21 | C20 | C19 | H5 | 179.4° | 179.7° |
| C20 | C21 | C22 | H7 | 178.3° | 180.0° |
| C20 | C21 | N25 | H9 | 145.1° | 145.3° |
| C1 | C7 | N8 | H3 | 180.0° | 179.9° |
| C1 | C7 | N8 | C13 | 172.9° | 175.0° |
| C7 | C1 | C2 | C3 | 177.6° | 179.9° |
| C7 | C1 | C2 | H1 | 2.3° | 0.0° |
| N8 | C7 | C1 | C2 | 73.9° | 5.1° |
| C7 | N8 | C13 | N14 | 18.2° | 4.3° |
| C7 | N8 | C13 | C12 | 156.8° | 175.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.5° | 180.0° |
| C2 | C1 | C7 | H3 | 106.1° | 175.0° |
| F18 | C15 | C12 | C13 | 59.3° | 55.5° |
| F18 | C15 | C12 | C11 | 122.0° | 124.9° |
| F18 | C15 | C12 | F16 | 118.3° | 120.0° |
| F18 | C15 | C12 | F17 | 120.9° | 120.0° |
| F18 | C15 | F16 | F17 | 112.7° | 120.0° |
| C23 | C24 | C22 | C21 | 1.7° | 0.0° |
| C23 | C24 | C22 | H8 | 180.0° | 180.0° |
| C24 | C23 | C19 | H5 | 179.3° | 179.7° |
| C23 | C24 | C22 | H7 | 178.3° | 180.0° |
| C21 | N25 | C9 | H9 | 180.0° | 179.9° |
| C21 | N25 | C9 | N14 | 4.2° | 174.7° |
| C21 | N25 | C9 | N10 | 177.4° | 5.7° |
| N25 | C21 | C22 | C24 | 176.0° | 180.0° |
| N25 | C21 | C20 | H6 | 3.0° | 0.1° |
| N25 | C21 | C22 | H7 | 4.0° | 0.0° |
| C22 | C21 | N25 | C9 | 142.8° | 145.4° |
| C21 | C22 | C24 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | H6 | 179.4° | 180.0° |
| C21 | C22 | C24 | H8 | 178.3° | 180.0° |
| C22 | C21 | N25 | H9 | 37.2° | 34.7° |
| N8 | C13 | N14 | C9 | 173.3° | 179.8° |
| N8 | C13 | N14 | C12 | 175.1° | 179.3° |
| N8 | C13 | C12 | C11 | 173.3° | 180.0° |
| N8 | C13 | C12 | C15 | 7.9° | 0.4° |
| C13 | N8 | C7 | H3 | 7.2° | 4.9° |
| N25 | C9 | N14 | N10 | 178.3° | 179.7° |
| N25 | C9 | N14 | C13 | 177.6° | 179.7° |
| N25 | C9 | N10 | C11 | 178.9° | 180.0° |
| C9 | N14 | C13 | C12 | 1.8° | 0.5° |
| N14 | C9 | N10 | C11 | 0.7° | 0.3° |
| N14 | C9 | N25 | H9 | 175.8° | 5.3° |
| C13 | N14 | C9 | N10 | 0.7° | 0.1° |
| N14 | C13 | C12 | C11 | 1.6° | 0.7° |
| N14 | C13 | C12 | C15 | 177.2° | 179.7° |
| C9 | N10 | C11 | C12 | 0.9° | 0.1° |
| C9 | N10 | C11 | H4 | 179.1° | 180.0° |
| N10 | C9 | N25 | H9 | 2.6° | 174.4° |
| C13 | C12 | C11 | N10 | 0.2° | 0.5° |
| C13 | C12 | C11 | C15 | 178.8° | 179.6° |
| C13 | C12 | C15 | F16 | 177.6° | 175.5° |
| C13 | C12 | C15 | F17 | 61.5° | 64.5° |
| C13 | C12 | C11 | H4 | 179.8° | 179.5° |
| C22 | C24 | C23 | H17 | 179.5° | 180.0° |
| N10 | C11 | C12 | H4 | 180.0° | 179.9° |
| N10 | C11 | C12 | C15 | 178.6° | 180.0° |
| C11 | C12 | C15 | F16 | 3.7° | 4.9° |
| C11 | C12 | C15 | F17 | 117.1° | 115.0° |
| C12 | C15 | F16 | F17 | 124.2° | 120.0° |
| C15 | C12 | C11 | H4 | 1.4° | 0.1° |
| C2 | C3 | C4 | H16 | 179.9° | 180.0° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H2 | C3 | C4 | H16 | 0.1° | 0.0° |
| H5 | C19 | C20 | H6 | 0.6° | 0.3° |
| H5 | C19 | C23 | H17 | 0.7° | 0.3° |
| H7 | C22 | C24 | H8 | 1.7° | 0.0° |
| H8 | C24 | C23 | H17 | 0.5° | 0.0° |
| H10 | C27 | H11 | H12 | 120.0° | 119.9° |
| H13 | C31 | H14 | H15 | 120.0° | 120.0° |
