0T5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | O38 | sing | 1.22Å | 1.35Å | |
| N8 | C2 | sing | 1.48Å | 1.43Å | |
| O10 | N8 | doub | 1.22Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | F27 | sing | 1.40Å | 1.35Å | |
| F28 | C7 | sing | 1.40Å | 1.26Å | |
| F29 | C7 | sing | 1.40Å | 1.34Å | |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | C14 | sing | 1.48Å | 1.50Å | |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| N13 | C14 | sing | 1.35Å | 1.43Å | |
| N13 | C12 | sing | 1.46Å | 1.48Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| C12 | C20 | sing | 1.51Å | 1.49Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H134 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C20 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O38 | N8 | C2 | 120.0° | 120.0° |
| O38 | N8 | O10 | 120.7° | 120.0° |
| C2 | N8 | O10 | 119.4° | 120.0° |
| N8 | C2 | C3 | 117.3° | 119.9° |
| N8 | C2 | C1 | 122.2° | 119.9° |
| C3 | C2 | C1 | 120.6° | 120.2° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H31 | 120.1° | 120.1° |
| C2 | C1 | C6 | 119.9° | 120.3° |
| C2 | C1 | H11 | 120.1° | 119.8° |
| C6 | C1 | H11 | 120.1° | 119.9° |
| C1 | C6 | C5 | 119.3° | 120.1° |
| C1 | C6 | C7 | 119.7° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C6 | C5 | H51 | 119.9° | 120.1° |
| C6 | C7 | F27 | 110.2° | 109.5° |
| C6 | C7 | F28 | 108.2° | 109.5° |
| C6 | C7 | F29 | 110.4° | 109.5° |
| F27 | C7 | F28 | 109.2° | 109.4° |
| F27 | C7 | F29 | 109.5° | 109.5° |
| F28 | C7 | F29 | 109.2° | 109.5° |
| C4 | C5 | H51 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.2° | 119.7° |
| C5 | C4 | C14 | 122.6° | 120.1° |
| C4 | C3 | H31 | 120.1° | 120.0° |
| C3 | C4 | C14 | 117.1° | 120.2° |
| C4 | C14 | O15 | 122.2° | 120.0° |
| C4 | C14 | N13 | 118.3° | 120.0° |
| O15 | C14 | N13 | 119.5° | 120.0° |
| C14 | N13 | C12 | 119.4° | 120.0° |
| C14 | N13 | H131 | 120.3° | 120.0° |
| C12 | N13 | H131 | 120.3° | 120.0° |
| N13 | C12 | C20 | 110.5° | 109.5° |
| N13 | C12 | H121 | 108.5° | 109.5° |
| N13 | C12 | C13 | 110.3° | 109.4° |
| C20 | C12 | H121 | 108.3° | 109.5° |
| C20 | C12 | C13 | 111.4° | 109.5° |
| C12 | C20 | C25 | 118.6° | 120.0° |
| C12 | C20 | C21 | 121.0° | 120.0° |
| H121 | C12 | C13 | 107.8° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H134 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H134 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| H134 | C13 | H133 | 109.5° | 109.5° |
| C25 | C20 | C21 | 120.3° | 120.0° |
| C20 | C25 | C24 | 119.5° | 120.0° |
| C20 | C25 | H251 | 120.3° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| C24 | C25 | H251 | 120.3° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H241 | 120.1° | 119.9° |
| C23 | C24 | H241 | 120.1° | 120.1° |
| C24 | C23 | H231 | 119.8° | 120.0° |
| C24 | C23 | C22 | 120.4° | 120.0° |
| H231 | C23 | C22 | 119.8° | 120.0° |
| C23 | C22 | H221 | 119.9° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| H221 | C22 | C21 | 119.9° | 120.0° |
| C22 | C21 | H211 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O38 | N8 | C2 | O10 | 178.3° | 179.8° |
| O38 | N8 | C2 | C3 | 38.1° | 0.0° |
| O38 | N8 | C2 | C1 | 142.7° | 179.8° |
| N8 | C2 | C3 | C1 | 179.2° | 179.8° |
| N8 | C2 | C1 | C6 | 179.8° | 180.0° |
| N8 | C2 | C1 | H11 | 0.2° | 0.0° |
| N8 | C2 | C3 | C4 | 179.2° | 179.8° |
| N8 | C2 | C3 | H31 | 0.8° | 0.0° |
| O10 | N8 | C2 | C3 | 140.3° | 179.8° |
| O10 | N8 | C2 | C1 | 38.9° | 0.0° |
| C3 | C2 | C1 | C6 | 1.0° | 0.2° |
| C3 | C2 | C1 | H11 | 179.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C2 | C3 | C4 | H31 | 180.0° | 179.8° |
| C2 | C3 | C4 | C14 | 179.4° | 179.8° |
| C2 | C1 | C6 | H11 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C2 | C1 | C6 | C7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H31 | 180.0° | 179.7° |
| C1 | C6 | C5 | C7 | 178.9° | 180.0° |
| C1 | C6 | C7 | F27 | 104.2° | 0.0° |
| C1 | C6 | C7 | F28 | 15.1° | 120.0° |
| C1 | C6 | C7 | F29 | 134.6° | 120.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H51 | 179.8° | 179.9° |
| H11 | C1 | C6 | C5 | 178.9° | 180.0° |
| H11 | C1 | C6 | C7 | 0.0° | 0.0° |
| C5 | C6 | C7 | F27 | 76.9° | 180.0° |
| C5 | C6 | C7 | F28 | 163.8° | 60.0° |
| C5 | C6 | C7 | F29 | 44.3° | 60.0° |
| C6 | C5 | C4 | H51 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.2° |
| C6 | C5 | C4 | C14 | 179.2° | 180.0° |
| C6 | C7 | F27 | F28 | 118.7° | 120.0° |
| C6 | C7 | F27 | F29 | 121.7° | 120.0° |
| C6 | C7 | F28 | F29 | 120.3° | 120.0° |
| C7 | C6 | C5 | C4 | 179.1° | 180.0° |
| C7 | C6 | C5 | H51 | 0.9° | 0.0° |
| F27 | C7 | F28 | F29 | 119.8° | 120.0° |
| C5 | C4 | C3 | C14 | 178.4° | 179.8° |
| C5 | C4 | C3 | H31 | 179.0° | 179.7° |
| C5 | C4 | C14 | O15 | 14.5° | 0.0° |
| C5 | C4 | C14 | N13 | 165.9° | 180.0° |
| H51 | C5 | C4 | C3 | 179.2° | 179.8° |
| H51 | C5 | C4 | C14 | 0.8° | 0.1° |
| C3 | C4 | C14 | O15 | 163.9° | 179.8° |
| C3 | C4 | C14 | N13 | 15.7° | 0.3° |
| H31 | C3 | C4 | C14 | 0.6° | 0.0° |
| C4 | C14 | O15 | N13 | 179.6° | 180.0° |
| C4 | C14 | N13 | C12 | 177.8° | 180.0° |
| C4 | C14 | N13 | H131 | 2.2° | 0.1° |
| O15 | C14 | N13 | C12 | 1.8° | 0.1° |
| O15 | C14 | N13 | H131 | 178.1° | 180.0° |
| C14 | N13 | C12 | H131 | 180.0° | 179.9° |
| C14 | N13 | C12 | C20 | 69.4° | 155.0° |
| C14 | N13 | C12 | H121 | 49.3° | 35.0° |
| C14 | N13 | C12 | C13 | 167.1° | 85.1° |
| N13 | C12 | C20 | H121 | 118.7° | 120.0° |
| N13 | C12 | C20 | C13 | 122.9° | 119.9° |
| N13 | C12 | H121 | C13 | 119.4° | 120.0° |
| N13 | C12 | C13 | H132 | 180.0° | 60.0° |
| N13 | C12 | C13 | H134 | 60.0° | 60.1° |
| N13 | C12 | C13 | H133 | 60.0° | 179.9° |
| N13 | C12 | C20 | C25 | 51.3° | 140.0° |
| N13 | C12 | C20 | C21 | 127.1° | 39.7° |
| H131 | N13 | C12 | C20 | 110.7° | 24.9° |
| H131 | N13 | C12 | H121 | 130.7° | 145.0° |
| H131 | N13 | C12 | C13 | 12.9° | 95.0° |
| C20 | C12 | H121 | C13 | 120.6° | 120.0° |
| C20 | C12 | C13 | H132 | 56.9° | 60.0° |
| C20 | C12 | C13 | H134 | 63.1° | 180.0° |
| C20 | C12 | C13 | H133 | 176.9° | 60.0° |
| C12 | C20 | C25 | C21 | 178.5° | 179.7° |
| C12 | C20 | C25 | C24 | 179.4° | 180.0° |
| C12 | C20 | C25 | H251 | 0.6° | 0.0° |
| C12 | C20 | C21 | C22 | 179.4° | 179.8° |
| C12 | C20 | C21 | H211 | 0.6° | 0.1° |
| H121 | C12 | C13 | H132 | 61.8° | 180.0° |
| H121 | C12 | C13 | H134 | 178.2° | 59.9° |
| H121 | C12 | C13 | H133 | 58.2° | 60.1° |
| H121 | C12 | C20 | C25 | 170.0° | 20.0° |
| H121 | C12 | C20 | C21 | 8.4° | 159.7° |
| C12 | C13 | H132 | H134 | 120.0° | 120.1° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C12 | C13 | H134 | H133 | 120.0° | 120.0° |
| C13 | C12 | C20 | C25 | 71.6° | 100.0° |
| C13 | C12 | C20 | C21 | 109.9° | 80.3° |
| H132 | C13 | H134 | H133 | 120.0° | 120.0° |
| C20 | C25 | C24 | H251 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 0.5° | 0.1° |
| C20 | C25 | C24 | H241 | 179.5° | 180.0° |
| C25 | C20 | C21 | C22 | 0.9° | 0.6° |
| C25 | C20 | C21 | H211 | 179.1° | 179.7° |
| C21 | C20 | C25 | C24 | 0.9° | 0.3° |
| C21 | C20 | C25 | H251 | 179.1° | 179.7° |
| C20 | C21 | C22 | C23 | 0.5° | 0.5° |
| C20 | C21 | C22 | H221 | 179.5° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 179.7° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | H231 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| H251 | C25 | C24 | C23 | 179.4° | 180.0° |
| H251 | C25 | C24 | H241 | 0.5° | 0.0° |
| C24 | C23 | H231 | C22 | 180.0° | 180.0° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.2° |
| H241 | C24 | C23 | H231 | 0.1° | 0.1° |
| H241 | C24 | C23 | C22 | 179.9° | 180.0° |
| H231 | C23 | C22 | H221 | 0.1° | 0.0° |
| H231 | C23 | C22 | C21 | 179.9° | 179.8° |
| C23 | C22 | H221 | C21 | 180.0° | 179.8° |
| C23 | C22 | C21 | H211 | 179.5° | 179.8° |
| H221 | C22 | C21 | H211 | 0.5° | 0.0° |
