FMQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | C1 | sing | 1.51Å | 1.51Å | |
| C13 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.49Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.40Å | 1.33Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | F12 | sing | 1.35Å | 1.35Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C1 | 110.0° | 109.5° |
| O15 | C14 | H9 | 109.3° | 109.5° |
| O15 | C14 | H10 | 109.3° | 109.5° |
| C14 | O15 | H11 | 109.5° | 114.0° |
| C14 | C1 | C2 | 127.3° | 126.1° |
| C14 | C1 | C5 | 126.0° | 126.0° |
| C1 | C14 | H9 | 109.4° | 109.4° |
| C1 | C14 | H10 | 109.4° | 109.5° |
| C13 | C2 | C1 | 128.5° | 126.2° |
| C13 | C2 | N3 | 128.3° | 126.1° |
| C2 | C13 | H5 | 109.5° | 109.4° |
| C2 | C13 | H6 | 109.5° | 109.5° |
| C2 | C13 | H7 | 109.5° | 109.5° |
| C2 | C1 | C5 | 106.6° | 107.9° |
| C1 | C2 | N3 | 103.1° | 107.7° |
| C1 | C5 | N4 | 109.8° | 108.2° |
| C1 | C5 | H8 | 125.1° | 125.9° |
| C2 | N3 | N4 | 114.8° | 107.9° |
| C2 | N3 | C6 | 123.2° | 126.0° |
| C5 | N4 | N3 | 105.6° | 108.2° |
| N4 | C5 | H8 | 125.1° | 125.9° |
| N4 | N3 | C6 | 122.0° | 126.1° |
| N3 | C6 | C7 | 122.5° | 120.0° |
| N3 | C6 | C11 | 121.5° | 120.1° |
| C6 | C7 | C8 | 122.6° | 120.0° |
| C7 | C6 | C11 | 116.0° | 119.9° |
| C6 | C7 | H2 | 118.7° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C7 | C8 | H1 | 120.3° | 120.0° |
| C8 | C7 | H2 | 118.7° | 120.0° |
| C6 | C11 | C10 | 122.0° | 120.0° |
| C6 | C11 | H4 | 119.0° | 120.1° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C8 | C9 | F12 | 121.0° | 120.0° |
| C9 | C8 | H1 | 120.3° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.0° |
| C11 | C10 | H3 | 119.5° | 120.0° |
| C10 | C11 | H4 | 119.0° | 120.0° |
| C10 | C9 | F12 | 120.0° | 119.9° |
| C9 | C10 | H3 | 119.6° | 120.0° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C1 | H9 | 120.1° | 120.0° |
| O15 | C14 | C1 | H10 | 120.1° | 120.1° |
| O15 | C14 | C1 | C2 | 44.5° | 180.0° |
| O15 | C14 | C1 | C5 | 136.4° | 0.2° |
| O15 | C14 | H9 | H10 | 119.7° | 120.1° |
| C14 | C1 | C2 | C13 | 1.2° | 0.1° |
| C14 | C1 | C2 | C5 | 179.2° | 179.8° |
| C14 | C1 | C2 | N3 | 179.5° | 180.0° |
| C14 | C1 | C5 | N4 | 179.8° | 179.8° |
| C14 | C1 | C5 | H8 | 0.2° | 0.2° |
| C1 | C14 | H9 | H10 | 119.8° | 119.9° |
| C1 | C14 | O15 | H11 | 180.0° | 179.9° |
| C13 | C2 | C1 | N3 | 178.3° | 179.9° |
| C13 | C2 | C1 | C5 | 179.6° | 179.7° |
| C13 | C2 | N3 | N4 | 179.5° | 180.0° |
| C13 | C2 | N3 | C6 | 2.7° | 0.4° |
| C2 | C13 | H5 | H6 | 120.0° | 120.0° |
| C2 | C13 | H5 | H7 | 120.0° | 120.0° |
| C2 | C13 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | C5 | N4 | 0.9° | 0.3° |
| C1 | C2 | N3 | N4 | 1.3° | 0.1° |
| C1 | C2 | N3 | C6 | 179.0° | 179.7° |
| C1 | C2 | C13 | H5 | 91.1° | 90.1° |
| C1 | C2 | C13 | H6 | 148.9° | 29.9° |
| C1 | C2 | C13 | H7 | 28.9° | 149.9° |
| C2 | C1 | C5 | H8 | 179.1° | 180.0° |
| C2 | C1 | C14 | H9 | 75.6° | 60.0° |
| C2 | C1 | C14 | H10 | 164.6° | 59.9° |
| C5 | C1 | C2 | N3 | 1.3° | 0.2° |
| C1 | C5 | N4 | H8 | 180.0° | 179.6° |
| C1 | C5 | N4 | N3 | 0.2° | 0.4° |
| C5 | C1 | C14 | H9 | 103.5° | 119.8° |
| C5 | C1 | C14 | H10 | 16.3° | 120.3° |
| C2 | N3 | N4 | C5 | 0.8° | 0.3° |
| C2 | N3 | N4 | C6 | 177.8° | 179.7° |
| C2 | N3 | C6 | C7 | 72.5° | 145.4° |
| C2 | N3 | C6 | C11 | 107.1° | 35.0° |
| N3 | C2 | C13 | H5 | 91.1° | 90.1° |
| N3 | C2 | C13 | H6 | 28.9° | 149.9° |
| N3 | C2 | C13 | H7 | 148.9° | 29.9° |
| C5 | N4 | N3 | C6 | 178.5° | 179.9° |
| N4 | N3 | C6 | C7 | 105.1° | 35.0° |
| N4 | N3 | C6 | C11 | 75.3° | 144.6° |
| N3 | N4 | C5 | H8 | 179.8° | 180.0° |
| N3 | C6 | C7 | C11 | 179.7° | 179.7° |
| N3 | C6 | C7 | C8 | 179.7° | 180.0° |
| N3 | C6 | C11 | C10 | 179.9° | 179.7° |
| N3 | C6 | C7 | H2 | 0.3° | 0.0° |
| N3 | C6 | C11 | H4 | 0.1° | 0.3° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C11 | C10 | 0.3° | 0.6° |
| C6 | C7 | C8 | H1 | 179.6° | 180.0° |
| C7 | C6 | C11 | H4 | 179.7° | 180.0° |
| C8 | C7 | C6 | C11 | 0.7° | 0.3° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | F12 | 180.0° | 179.7° |
| C6 | C11 | C10 | H4 | 180.0° | 179.4° |
| C6 | C11 | C10 | C9 | 0.4° | 0.6° |
| C11 | C6 | C7 | H2 | 179.4° | 179.7° |
| C6 | C11 | C10 | H3 | 179.6° | 179.5° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C8 | C9 | C10 | F12 | 179.7° | 179.7° |
| C9 | C8 | C7 | H2 | 179.6° | 180.0° |
| C8 | C9 | C10 | H3 | 179.3° | 179.8° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | F12 | 179.6° | 180.0° |
| C10 | C9 | C8 | H1 | 179.7° | 180.0° |
| C9 | C10 | C11 | H4 | 179.6° | 180.0° |
| F12 | C9 | C8 | H1 | 0.0° | 0.3° |
| F12 | C9 | C10 | H3 | 0.4° | 0.1° |
| H1 | C8 | C7 | H2 | 0.3° | 0.0° |
| H3 | C10 | C11 | H4 | 0.4° | 0.1° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H9 | C14 | O15 | H11 | 59.9° | 60.0° |
| H10 | C14 | O15 | H11 | 59.9° | 60.0° |
