0T4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O15 | doub | 1.22Å | 1.22Å | |
| C14 | N13 | sing | 1.35Å | 1.44Å | |
| C4 | C14 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | F29 | sing | 1.40Å | 1.33Å | |
| F27 | C7 | sing | 1.40Å | 1.32Å | |
| F28 | C7 | sing | 1.40Å | 1.32Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N8 | C2 | sing | 1.40Å | 1.43Å | |
| O10 | N8 | sing | 1.42Å | 1.32Å | |
| N13 | C12 | sing | 1.46Å | 1.45Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | C20 | sing | 1.51Å | 1.51Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| N8 | H141 | sing | 0.97Å | 1.00Å | |
| O10 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | N13 | 120.2° | 120.0° |
| O15 | C14 | C4 | 121.3° | 120.0° |
| N13 | C14 | C4 | 118.5° | 120.0° |
| C14 | N13 | C12 | 120.8° | 120.0° |
| C14 | N13 | H6 | 119.6° | 120.0° |
| C14 | C4 | C5 | 122.1° | 120.1° |
| C14 | C4 | C3 | 117.3° | 120.1° |
| C4 | C5 | H1 | 120.5° | 120.0° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C5 | C4 | C3 | 120.7° | 119.8° |
| H1 | C5 | C6 | 120.6° | 120.1° |
| C5 | C6 | C7 | 122.6° | 119.8° |
| C5 | C6 | C1 | 120.3° | 120.2° |
| C6 | C7 | F29 | 111.6° | 109.5° |
| C6 | C7 | F27 | 107.1° | 109.4° |
| C6 | C7 | F28 | 109.7° | 109.5° |
| C7 | C6 | C1 | 117.1° | 119.9° |
| F29 | C7 | F27 | 109.4° | 109.5° |
| F29 | C7 | F28 | 110.0° | 109.5° |
| F27 | C7 | F28 | 108.9° | 109.4° |
| C6 | C1 | C2 | 120.4° | 120.3° |
| C6 | C1 | H2 | 119.8° | 119.9° |
| C2 | C1 | H2 | 119.8° | 119.9° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | N8 | 119.4° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C4 | C3 | C2 | 120.0° | 119.8° |
| H3 | C3 | C2 | 120.0° | 120.1° |
| C3 | C2 | N8 | 120.8° | 120.0° |
| C2 | N8 | O10 | 118.3° | 120.0° |
| C2 | N8 | H141 | 107.2° | 120.0° |
| O10 | N8 | H141 | 107.2° | 120.0° |
| N8 | O10 | H151 | 109.5° | 114.0° |
| C12 | N13 | H6 | 119.6° | 120.0° |
| N13 | C12 | C20 | 112.9° | 109.5° |
| N13 | C12 | H7 | 109.3° | 109.5° |
| N13 | C12 | C13 | 107.8° | 109.5° |
| C20 | C12 | H7 | 108.4° | 109.5° |
| C20 | C12 | C13 | 109.8° | 109.4° |
| C12 | C20 | C21 | 120.0° | 120.0° |
| C12 | C20 | C25 | 120.1° | 120.0° |
| H7 | C12 | C13 | 108.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| C21 | C20 | C25 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H11 | 120.0° | 120.0° |
| C20 | C25 | C24 | 120.1° | 120.0° |
| C20 | C25 | H15 | 120.0° | 120.0° |
| C22 | C21 | H11 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H12 | 120.0° | 120.0° |
| C23 | C22 | H12 | 120.0° | 120.0° |
| C22 | C23 | H13 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| H13 | C23 | C24 | 119.9° | 120.0° |
| C23 | C24 | H14 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| H14 | C24 | C25 | 120.0° | 120.0° |
| C24 | C25 | H15 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | N13 | C4 | 179.3° | 179.7° |
| O15 | C14 | C4 | C5 | 4.7° | 0.0° |
| O15 | C14 | C4 | C3 | 175.2° | 179.6° |
| O15 | C14 | N13 | C12 | 0.6° | 0.1° |
| O15 | C14 | N13 | H6 | 179.4° | 180.0° |
| N13 | C14 | C4 | C5 | 174.5° | 179.7° |
| N13 | C14 | C4 | C3 | 5.5° | 0.0° |
| C14 | N13 | C12 | H6 | 180.0° | 179.9° |
| C14 | N13 | C12 | C20 | 82.9° | 155.0° |
| C14 | N13 | C12 | H7 | 37.8° | 35.0° |
| C14 | N13 | C12 | C13 | 155.6° | 85.0° |
| C14 | C4 | C5 | C3 | 180.0° | 179.7° |
| C14 | C4 | C5 | H1 | 0.2° | 0.0° |
| C14 | C4 | C5 | C6 | 179.8° | 180.0° |
| C14 | C4 | C3 | H3 | 0.1° | 0.1° |
| C14 | C4 | C3 | C2 | 179.9° | 179.7° |
| C4 | C14 | N13 | C12 | 179.8° | 179.7° |
| C4 | C14 | N13 | H6 | 0.1° | 0.3° |
| C4 | C5 | H1 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 179.9° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.6° |
| H1 | C5 | C6 | C7 | 0.2° | 0.0° |
| H1 | C5 | C6 | C1 | 179.8° | 180.0° |
| H1 | C5 | C4 | C3 | 179.8° | 179.7° |
| C5 | C6 | C7 | C1 | 179.9° | 180.0° |
| C5 | C6 | C7 | F29 | 54.8° | 90.0° |
| C5 | C6 | C7 | F27 | 174.5° | 150.0° |
| C5 | C6 | C7 | F28 | 67.5° | 30.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.4° |
| C6 | C7 | F29 | F27 | 118.4° | 119.9° |
| C6 | C7 | F29 | F28 | 122.1° | 120.1° |
| C6 | C7 | F27 | F28 | 118.6° | 120.0° |
| C7 | C6 | C1 | C2 | 179.9° | 180.0° |
| C7 | C6 | C1 | H2 | 0.1° | 0.1° |
| F29 | C7 | F27 | F28 | 120.3° | 120.0° |
| F29 | C7 | C6 | C1 | 125.3° | 89.9° |
| F27 | C7 | C6 | C1 | 5.5° | 30.0° |
| F28 | C7 | C6 | C1 | 112.5° | 150.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | N8 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C1 | C2 | C3 | H3 | 179.9° | 179.8° |
| C1 | C2 | C3 | N8 | 179.9° | 179.8° |
| C1 | C2 | N8 | O10 | 18.8° | 180.0° |
| C1 | C2 | N8 | H141 | 102.4° | 0.0° |
| H2 | C1 | C2 | C3 | 179.9° | 179.7° |
| H2 | C1 | C2 | N8 | 0.2° | 0.0° |
| C4 | C3 | H3 | C2 | 180.0° | 179.6° |
| C4 | C3 | C2 | N8 | 179.8° | 179.6° |
| H3 | C3 | C2 | N8 | 0.2° | 0.0° |
| C3 | C2 | N8 | O10 | 161.1° | 0.2° |
| C3 | C2 | N8 | H141 | 77.7° | 179.7° |
| C2 | N8 | O10 | H141 | 121.2° | 179.9° |
| C2 | N8 | O10 | H151 | 180.0° | 179.9° |
| N13 | C12 | C20 | H7 | 121.2° | 120.0° |
| N13 | C12 | C20 | C13 | 120.4° | 120.0° |
| N13 | C12 | H7 | C13 | 117.3° | 120.0° |
| N13 | C12 | C13 | H8 | 180.0° | 60.0° |
| N13 | C12 | C13 | H9 | 60.0° | 60.0° |
| N13 | C12 | C13 | H10 | 60.0° | 180.0° |
| N13 | C12 | C20 | C21 | 42.8° | 140.0° |
| N13 | C12 | C20 | C25 | 137.0° | 39.7° |
| H6 | N13 | C12 | C20 | 97.1° | 25.0° |
| H6 | N13 | C12 | H7 | 142.2° | 145.0° |
| H6 | N13 | C12 | C13 | 24.4° | 95.0° |
| C20 | C12 | H7 | C13 | 119.2° | 120.0° |
| C20 | C12 | C13 | H8 | 56.6° | 60.0° |
| C20 | C12 | C13 | H9 | 63.4° | 180.0° |
| C20 | C12 | C13 | H10 | 176.6° | 60.0° |
| C12 | C20 | C21 | C25 | 179.8° | 179.7° |
| C12 | C20 | C21 | C22 | 179.9° | 180.0° |
| C12 | C20 | C21 | H11 | 0.1° | 0.0° |
| C12 | C20 | C25 | C24 | 179.9° | 179.8° |
| C12 | C20 | C25 | H15 | 0.1° | 0.0° |
| H7 | C12 | C13 | H8 | 61.7° | 180.0° |
| H7 | C12 | C13 | H9 | 178.2° | 60.0° |
| H7 | C12 | C13 | H10 | 58.3° | 60.0° |
| H7 | C12 | C20 | C21 | 164.0° | 20.0° |
| H7 | C12 | C20 | C25 | 15.8° | 159.7° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C12 | C20 | C21 | 77.6° | 100.0° |
| C13 | C12 | C20 | C25 | 102.6° | 80.3° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H12 | 180.0° | 179.9° |
| C21 | C20 | C25 | C24 | 0.2° | 0.5° |
| C21 | C20 | C25 | H15 | 179.8° | 179.8° |
| C25 | C20 | C21 | C22 | 0.1° | 0.2° |
| C25 | C20 | C21 | H11 | 179.9° | 179.7° |
| C20 | C25 | C24 | C23 | 0.1° | 0.5° |
| C20 | C25 | C24 | H14 | 179.9° | 179.8° |
| C20 | C25 | C24 | H15 | 180.0° | 179.7° |
| C21 | C22 | C23 | H12 | 180.0° | 179.9° |
| C21 | C22 | C23 | H13 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| H11 | C21 | C22 | C23 | 180.0° | 180.0° |
| H11 | C21 | C22 | H12 | 0.1° | 0.1° |
| C22 | C23 | H13 | C24 | 180.0° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| H12 | C22 | C23 | H13 | 0.0° | 0.1° |
| H12 | C22 | C23 | C24 | 180.0° | 179.9° |
| H13 | C23 | C24 | H14 | 0.0° | 0.1° |
| H13 | C23 | C24 | C25 | 180.0° | 179.8° |
| C23 | C24 | H14 | C25 | 180.0° | 179.7° |
| C23 | C24 | C25 | H15 | 179.9° | 179.8° |
| H14 | C24 | C25 | H15 | 0.1° | 0.0° |
| H141 | N8 | O10 | H151 | 58.7° | 0.0° |
