0QW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C7 | doub | 1.71Å | 1.77Å | |
| C8 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.47Å | 1.43Å | |
| N1 | C11 | sing | 1.47Å | 1.49Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C11 | C10 | sing | 1.55Å | 1.54Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.41Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C7 | N1 | 120.9° | 120.0° |
| S1 | C7 | C6 | 118.4° | 120.0° |
| N1 | C8 | C9 | 105.5° | 107.3° |
| C8 | N1 | C7 | 124.0° | 125.7° |
| C8 | N1 | C11 | 109.9° | 108.7° |
| N1 | C8 | H1 | 110.4° | 109.9° |
| N1 | C8 | H2 | 110.5° | 109.9° |
| C8 | C9 | C10 | 104.8° | 103.0° |
| C9 | C8 | H1 | 110.5° | 109.9° |
| C9 | C8 | H2 | 110.4° | 109.8° |
| C8 | C9 | H3 | 110.7° | 110.8° |
| C8 | C9 | H4 | 110.6° | 110.7° |
| C4 | C5 | C6 | 122.3° | 119.9° |
| C5 | C4 | C3 | 118.7° | 120.3° |
| C4 | C5 | H9 | 118.8° | 120.0° |
| C5 | C4 | H10 | 120.7° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.2° |
| C5 | C6 | C1 | 119.4° | 119.6° |
| C6 | C5 | H9 | 118.8° | 120.1° |
| N1 | C7 | C6 | 120.6° | 120.0° |
| C7 | N1 | C11 | 125.9° | 125.6° |
| C7 | C6 | C1 | 119.7° | 120.2° |
| N1 | C11 | C10 | 107.1° | 104.9° |
| N1 | C11 | H7 | 110.0° | 110.4° |
| N1 | C11 | H8 | 110.1° | 110.5° |
| C4 | C3 | C2 | 120.7° | 120.4° |
| C3 | C4 | H10 | 120.6° | 119.8° |
| C4 | C3 | H11 | 119.6° | 119.8° |
| C6 | C1 | C2 | 119.9° | 119.7° |
| C6 | C1 | O1 | 119.4° | 120.1° |
| C9 | C10 | C11 | 106.3° | 101.5° |
| C10 | C9 | H3 | 110.6° | 110.7° |
| C10 | C9 | H4 | 110.6° | 110.7° |
| C9 | C10 | H5 | 110.2° | 111.0° |
| C9 | C10 | H6 | 110.3° | 110.9° |
| C11 | C10 | H5 | 110.3° | 111.0° |
| C11 | C10 | H6 | 110.3° | 111.1° |
| C10 | C11 | H7 | 110.1° | 110.3° |
| C10 | C11 | H8 | 110.1° | 110.4° |
| C3 | C2 | C1 | 118.9° | 120.1° |
| C2 | C3 | H11 | 119.6° | 119.8° |
| C3 | C2 | H12 | 120.5° | 119.9° |
| C2 | C1 | O1 | 120.6° | 120.1° |
| C1 | C2 | H12 | 120.6° | 120.0° |
| C1 | O1 | H13 | 109.5° | 114.0° |
| H1 | C8 | H2 | 109.5° | 110.0° |
| H3 | C9 | H4 | 109.5° | 110.7° |
| H5 | C10 | H6 | 109.5° | 110.9° |
| H7 | C11 | H8 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | N1 | C8 | 3.0° | 5.0° |
| S1 | C7 | C6 | C5 | 72.5° | 84.7° |
| S1 | C7 | N1 | C6 | 175.8° | 179.9° |
| S1 | C7 | N1 | C11 | 177.9° | 174.9° |
| S1 | C7 | C6 | C1 | 104.0° | 94.9° |
| N1 | C8 | C9 | H1 | 119.3° | 119.4° |
| N1 | C8 | C9 | H2 | 119.4° | 119.4° |
| C8 | N1 | C7 | C11 | 174.9° | 179.9° |
| C8 | N1 | C7 | C6 | 172.8° | 175.0° |
| N1 | C8 | C9 | C10 | 24.8° | 22.2° |
| C8 | N1 | C11 | C10 | 1.8° | 24.1° |
| N1 | C8 | H1 | H2 | 121.9° | 121.1° |
| N1 | C8 | C9 | H3 | 94.4° | 96.2° |
| N1 | C8 | C9 | H4 | 144.1° | 140.5° |
| C8 | N1 | C11 | H7 | 117.8° | 94.7° |
| C8 | N1 | C11 | H8 | 121.4° | 143.0° |
| C9 | C8 | N1 | C7 | 158.9° | 178.9° |
| C9 | C8 | N1 | C11 | 16.7° | 1.0° |
| C8 | C9 | C10 | H3 | 119.3° | 118.4° |
| C8 | C9 | C10 | H4 | 119.3° | 118.4° |
| C8 | C9 | C10 | C11 | 23.8° | 35.5° |
| C9 | C8 | H1 | H2 | 121.8° | 121.1° |
| C8 | C9 | H3 | H4 | 122.2° | 123.3° |
| C8 | C9 | C10 | H5 | 143.4° | 153.6° |
| C8 | C9 | C10 | H6 | 95.7° | 82.6° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 176.7° | 179.9° |
| C5 | C4 | C3 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C3 | H11 | 178.9° | 180.0° |
| C5 | C6 | C7 | N1 | 111.7° | 95.3° |
| C5 | C6 | C7 | C1 | 176.4° | 179.6° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.6° |
| C5 | C6 | C1 | O1 | 178.8° | 179.7° |
| C6 | C5 | C4 | H10 | 179.5° | 179.9° |
| N1 | C7 | C6 | C1 | 71.9° | 85.0° |
| C7 | N1 | C11 | C10 | 173.7° | 155.8° |
| C7 | N1 | C8 | H1 | 39.6° | 59.4° |
| C7 | N1 | C8 | H2 | 81.7° | 61.7° |
| C7 | N1 | C11 | H7 | 66.7° | 85.4° |
| C7 | N1 | C11 | H8 | 54.1° | 36.9° |
| C6 | C7 | N1 | C11 | 2.1° | 5.2° |
| C7 | C6 | C1 | C2 | 177.0° | 179.8° |
| C7 | C6 | C1 | O1 | 4.7° | 0.1° |
| C7 | C6 | C5 | H9 | 3.3° | 0.1° |
| N1 | C11 | C10 | C9 | 14.2° | 37.0° |
| N1 | C11 | C10 | H7 | 119.6° | 118.9° |
| N1 | C11 | C10 | H8 | 119.6° | 119.0° |
| C11 | N1 | C8 | H1 | 136.0° | 120.5° |
| C11 | N1 | C8 | H2 | 102.7° | 118.4° |
| N1 | C11 | C10 | H5 | 133.7° | 155.1° |
| N1 | C11 | C10 | H6 | 105.3° | 81.0° |
| N1 | C11 | H7 | H8 | 121.1° | 122.3° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.3° |
| C3 | C4 | C5 | H9 | 179.5° | 179.9° |
| C4 | C3 | C2 | H12 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C6 | C1 | C2 | O1 | 178.3° | 179.7° |
| C1 | C6 | C5 | H9 | 179.7° | 179.8° |
| C6 | C1 | C2 | H12 | 179.9° | 179.7° |
| C6 | C1 | O1 | H13 | 180.0° | 90.0° |
| C9 | C10 | C11 | H5 | 119.5° | 118.1° |
| C9 | C10 | C11 | H6 | 119.5° | 118.0° |
| C10 | C9 | C8 | H1 | 144.2° | 97.2° |
| C10 | C9 | C8 | H2 | 94.6° | 141.6° |
| C10 | C9 | H3 | H4 | 122.2° | 123.2° |
| C9 | C10 | H5 | H6 | 121.5° | 123.8° |
| C9 | C10 | C11 | H7 | 133.8° | 81.9° |
| C9 | C10 | C11 | H8 | 105.5° | 156.0° |
| C11 | C10 | C9 | H3 | 95.4° | 82.9° |
| C11 | C10 | C9 | H4 | 143.1° | 153.9° |
| C11 | C10 | H5 | H6 | 121.5° | 124.0° |
| C10 | C11 | H7 | H8 | 121.1° | 122.2° |
| C3 | C2 | C1 | H12 | 180.0° | 179.7° |
| C3 | C2 | C1 | O1 | 178.2° | 179.7° |
| C2 | C3 | C4 | H10 | 178.9° | 179.9° |
| C1 | C2 | C3 | H11 | 179.1° | 179.7° |
| C2 | C1 | O1 | H13 | 1.7° | 89.7° |
| O1 | C1 | C2 | H12 | 1.8° | 0.0° |
| H1 | C8 | C9 | H3 | 24.9° | 144.4° |
| H1 | C8 | C9 | H4 | 96.6° | 21.1° |
| H2 | C8 | C9 | H3 | 146.2° | 23.2° |
| H2 | C8 | C9 | H4 | 24.7° | 100.0° |
| H3 | C9 | C10 | H5 | 24.1° | 35.2° |
| H3 | C9 | C10 | H6 | 145.1° | 159.0° |
| H4 | C9 | C10 | H5 | 97.4° | 88.0° |
| H4 | C9 | C10 | H6 | 23.6° | 35.8° |
| H5 | C10 | C11 | H7 | 106.7° | 36.2° |
| H5 | C10 | C11 | H8 | 14.0° | 85.9° |
| H6 | C10 | C11 | H7 | 14.3° | 160.1° |
| H6 | C10 | C11 | H8 | 135.0° | 38.0° |
| H9 | C5 | C4 | H10 | 0.5° | 0.0° |
| H10 | C4 | C3 | H11 | 1.1° | 0.1° |
| H11 | C3 | C2 | H12 | 0.9° | 0.0° |
