1Q1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | O13 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | O9 | sing | 1.44Å | 1.43Å | |
| C11 | C7 | sing | 1.52Å | 1.53Å | |
| O9 | N8 | sing | 1.41Å | 1.41Å | |
| N8 | C7 | doub | 1.29Å | 1.33Å | |
| C7 | C4 | sing | 1.47Å | 1.39Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | F2 | sing | 1.35Å | 1.35Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | O13 | 120.4° | 120.0° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C12 | C13 | O13 | 120.0° | 120.0° |
| C13 | C12 | C10 | 109.5° | 109.5° |
| C13 | C12 | H8 | 109.5° | 109.5° |
| C13 | C12 | H9 | 109.5° | 109.4° |
| C12 | C10 | C11 | 111.7° | 110.9° |
| C12 | C10 | O9 | 111.6° | 111.2° |
| C12 | C10 | H5 | 109.4° | 110.9° |
| C10 | C12 | H8 | 109.4° | 109.5° |
| C10 | C12 | H9 | 109.5° | 109.5° |
| C11 | C10 | O9 | 103.9° | 101.8° |
| C10 | C11 | C7 | 98.7° | 102.6° |
| C11 | C10 | H5 | 109.4° | 111.0° |
| C10 | C11 | H6 | 112.1° | 110.8° |
| C10 | C11 | H7 | 112.1° | 110.8° |
| C10 | O9 | N8 | 105.6° | 107.6° |
| O9 | C10 | H5 | 110.8° | 110.6° |
| C11 | C7 | N8 | 108.0° | 108.2° |
| C11 | C7 | C4 | 128.0° | 125.9° |
| C7 | C11 | H6 | 112.1° | 111.0° |
| C7 | C11 | H7 | 112.1° | 110.5° |
| O9 | N8 | C7 | 111.3° | 112.9° |
| N8 | C7 | C4 | 123.9° | 125.9° |
| C7 | C4 | C5 | 122.6° | 120.1° |
| C7 | C4 | C3 | 116.5° | 120.1° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C5 | C4 | C3 | 120.8° | 119.8° |
| C4 | C5 | H3 | 120.5° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.1° |
| C6 | C5 | H3 | 120.4° | 120.0° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C6 | C1 | C2 | 120.5° | 120.1° |
| C6 | C1 | O1 | 119.9° | 119.9° |
| C1 | C6 | H4 | 119.9° | 119.9° |
| C3 | C2 | C1 | 119.6° | 120.1° |
| C3 | C2 | F2 | 119.5° | 120.0° |
| C2 | C3 | H2 | 120.1° | 120.1° |
| C2 | C1 | O1 | 119.6° | 120.0° |
| C1 | C2 | F2 | 120.8° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| H6 | C11 | H7 | 109.5° | 110.9° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | O13 | 179.4° | 179.9° |
| C14 | C13 | C12 | C10 | 135.0° | 180.0° |
| C14 | C13 | C12 | H8 | 105.0° | 60.0° |
| C14 | C13 | C12 | H9 | 15.0° | 60.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C12 | C10 | H8 | 120.0° | 120.0° |
| C13 | C12 | C10 | H9 | 120.0° | 120.0° |
| C13 | C12 | C10 | C11 | 178.3° | 175.0° |
| C13 | C12 | C10 | O9 | 62.5° | 72.4° |
| C13 | C12 | C10 | H5 | 60.5° | 51.2° |
| C13 | C12 | H8 | H9 | 120.0° | 119.9° |
| C12 | C13 | C14 | H10 | 179.4° | 90.0° |
| C12 | C13 | C14 | H11 | 59.4° | 150.0° |
| C12 | C13 | C14 | H12 | 60.6° | 30.0° |
| O13 | C13 | C12 | C10 | 44.4° | 0.0° |
| O13 | C13 | C12 | H8 | 75.6° | 120.0° |
| O13 | C13 | C12 | H9 | 164.4° | 120.1° |
| O13 | C13 | C14 | H10 | 0.0° | 90.1° |
| O13 | C13 | C14 | H11 | 120.0° | 30.0° |
| O13 | C13 | C14 | H12 | 120.0° | 150.0° |
| C12 | C10 | C11 | O9 | 120.4° | 118.4° |
| C12 | C10 | C11 | H5 | 121.3° | 123.8° |
| C12 | C10 | O9 | H5 | 122.2° | 123.7° |
| C12 | C10 | C11 | C7 | 154.4° | 142.4° |
| C12 | C10 | O9 | N8 | 152.7° | 143.5° |
| C12 | C10 | C11 | H6 | 36.2° | 99.0° |
| C12 | C10 | C11 | H7 | 87.4° | 24.4° |
| C10 | C12 | H8 | H9 | 120.0° | 120.1° |
| C11 | C10 | O9 | H5 | 117.4° | 118.0° |
| C10 | C11 | C7 | H6 | 118.2° | 118.4° |
| C10 | C11 | C7 | H7 | 118.2° | 118.1° |
| C11 | C10 | O9 | N8 | 32.3° | 25.2° |
| C10 | C11 | C7 | N8 | 25.0° | 15.0° |
| C10 | C11 | C7 | C4 | 159.1° | 164.7° |
| C10 | C11 | H6 | H7 | 125.1° | 123.4° |
| C11 | C10 | C12 | H8 | 58.3° | 55.0° |
| C11 | C10 | C12 | H9 | 61.7° | 65.0° |
| O9 | C10 | C11 | C7 | 34.0° | 23.9° |
| C10 | O9 | N8 | C7 | 16.7° | 17.5° |
| O9 | C10 | C11 | H6 | 84.2° | 142.5° |
| O9 | C10 | C11 | H7 | 152.3° | 94.0° |
| O9 | C10 | C12 | H8 | 57.5° | 167.6° |
| O9 | C10 | C12 | H9 | 177.5° | 47.6° |
| C11 | C7 | N8 | O9 | 6.5° | 0.6° |
| C11 | C7 | N8 | C4 | 176.2° | 179.7° |
| C11 | C7 | C4 | C5 | 21.2° | 0.3° |
| C11 | C7 | C4 | C3 | 156.1° | 179.7° |
| C7 | C11 | C10 | H5 | 84.3° | 93.9° |
| C7 | C11 | H6 | H7 | 125.0° | 123.2° |
| O9 | N8 | C7 | C4 | 177.3° | 179.7° |
| N8 | O9 | C10 | H5 | 85.1° | 92.8° |
| N8 | C7 | C4 | C5 | 154.2° | 180.0° |
| N8 | C7 | C4 | C3 | 28.6° | 0.0° |
| N8 | C7 | C11 | H6 | 93.2° | 133.5° |
| N8 | C7 | C11 | H7 | 143.2° | 103.1° |
| C7 | C4 | C5 | C3 | 177.2° | 180.0° |
| C7 | C4 | C5 | C6 | 177.2° | 179.8° |
| C7 | C4 | C3 | C2 | 177.2° | 180.0° |
| C7 | C4 | C3 | H2 | 2.8° | 0.0° |
| C7 | C4 | C5 | H3 | 2.8° | 0.1° |
| C4 | C7 | C11 | H6 | 82.7° | 46.3° |
| C4 | C7 | C11 | H7 | 40.8° | 77.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.3° | 0.5° |
| C5 | C6 | C1 | O1 | 177.6° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | F2 | 177.5° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C6 | C1 | C2 | O1 | 177.9° | 179.7° |
| C6 | C1 | C2 | F2 | 177.4° | 179.7° |
| C6 | C1 | O1 | H1 | 180.0° | 90.3° |
| C1 | C6 | C5 | H3 | 180.0° | 179.7° |
| C3 | C2 | C1 | F2 | 177.9° | 180.0° |
| C3 | C2 | C1 | O1 | 177.4° | 180.0° |
| C2 | C1 | O1 | H1 | 2.1° | 89.9° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C2 | C1 | C6 | H4 | 179.7° | 180.0° |
| O1 | C1 | C2 | F2 | 4.6° | 0.0° |
| O1 | C1 | C6 | H4 | 2.3° | 0.2° |
| F2 | C2 | C3 | H2 | 2.4° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.2° |
| H5 | C10 | C11 | H6 | 157.4° | 24.7° |
| H5 | C10 | C11 | H7 | 33.9° | 148.2° |
| H5 | C10 | C12 | H8 | 179.5° | 68.8° |
| H5 | C10 | C12 | H9 | 59.5° | 171.2° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
