1BD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.48Å | 1.59Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C15 | C4 | sing | 1.51Å | 1.58Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | doub | 1.29Å | 1.17Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O9 | N8 | sing | 1.42Å | 1.32Å | |
| C10 | O9 | sing | 1.43Å | 1.34Å | |
| C11 | C10 | sing | 1.53Å | 1.58Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O13 | C12 | doub | 1.21Å | 1.41Å | |
| O14 | C12 | sing | 1.34Å | 1.20Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| F16 | C15 | sing | 1.40Å | 1.41Å | |
| F18 | C15 | sing | 1.40Å | 1.36Å | |
| C15 | F17 | sing | 1.40Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 120.1° |
| C2 | C1 | H1 | 120.8° | 119.9° |
| C1 | C2 | C3 | 124.0° | 119.9° |
| C1 | C2 | H2 | 118.0° | 120.1° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C1 | C6 | C5 | 118.8° | 120.3° |
| C1 | C6 | H6 | 120.6° | 119.9° |
| C3 | C2 | H2 | 118.0° | 120.0° |
| C2 | C3 | C7 | 120.8° | 120.2° |
| C2 | C3 | C4 | 119.4° | 119.6° |
| C7 | C3 | C4 | 119.8° | 120.2° |
| C3 | C7 | N8 | 121.9° | 120.0° |
| C3 | C7 | H7 | 119.0° | 120.0° |
| C3 | C4 | C15 | 124.0° | 120.1° |
| C3 | C4 | C5 | 115.5° | 119.9° |
| C15 | C4 | C5 | 120.5° | 120.1° |
| C4 | C15 | F16 | 111.9° | 109.5° |
| C4 | C15 | F18 | 111.6° | 109.5° |
| C4 | C15 | F17 | 111.4° | 109.5° |
| C4 | C5 | C6 | 123.9° | 120.1° |
| C4 | C5 | H5 | 118.1° | 120.0° |
| C6 | C5 | H5 | 118.1° | 119.9° |
| C5 | C6 | H6 | 120.6° | 119.8° |
| N8 | C7 | H7 | 119.1° | 119.9° |
| C7 | N8 | O9 | 122.8° | 120.0° |
| N8 | O9 | C10 | 122.0° | 114.0° |
| O9 | C10 | C11 | 112.1° | 109.5° |
| O9 | C10 | H10 | 108.6° | 109.5° |
| O9 | C10 | H10A | 108.0° | 109.5° |
| C11 | C10 | H10 | 108.6° | 109.5° |
| C11 | C10 | H10A | 108.0° | 109.5° |
| C10 | C11 | C12 | 108.8° | 109.5° |
| C10 | C11 | H11 | 109.7° | 109.5° |
| C10 | C11 | H11A | 109.9° | 109.5° |
| H10 | C10 | H10A | 111.5° | 109.5° |
| C12 | C11 | H11 | 109.7° | 109.5° |
| C12 | C11 | H11A | 109.9° | 109.5° |
| C11 | C12 | O13 | 113.7° | 120.0° |
| C11 | C12 | O14 | 123.4° | 120.0° |
| H11 | C11 | H11A | 108.9° | 109.5° |
| O13 | C12 | O14 | 122.9° | 120.0° |
| C12 | O14 | HO14 | 109.5° | 117.0° |
| F16 | C15 | F18 | 106.4° | 109.5° |
| F16 | C15 | F17 | 107.2° | 109.5° |
| F18 | C15 | F17 | 108.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 2.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 178.9° | 179.8° |
| H1 | C1 | C2 | H2 | 1.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 179.8° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C7 | C4 | 178.2° | 180.0° |
| C2 | C3 | C4 | C15 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.0° |
| C2 | C3 | C7 | N8 | 8.5° | 180.0° |
| C2 | C3 | C7 | H7 | 171.5° | 0.0° |
| H2 | C2 | C3 | C7 | 0.7° | 0.0° |
| H2 | C2 | C3 | C4 | 177.5° | 180.0° |
| C7 | C3 | C4 | C15 | 0.4° | 0.0° |
| C7 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | C7 | N8 | H7 | 180.0° | 180.0° |
| C3 | C7 | N8 | O9 | 174.0° | 180.0° |
| C3 | C4 | C15 | C5 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | H5 | 178.4° | 180.0° |
| C4 | C3 | C7 | N8 | 169.7° | 0.0° |
| C4 | C3 | C7 | H7 | 10.4° | 180.0° |
| C3 | C4 | C15 | F16 | 53.8° | 60.0° |
| C3 | C4 | C15 | F18 | 65.4° | 60.0° |
| C3 | C4 | C15 | F17 | 173.7° | 180.0° |
| C15 | C4 | C5 | C6 | 179.6° | 180.0° |
| C15 | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | C15 | F16 | F18 | 122.2° | 120.0° |
| C4 | C15 | F16 | F17 | 122.4° | 120.0° |
| C4 | C15 | F18 | F17 | 122.9° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C5 | C4 | C15 | F16 | 127.5° | 120.0° |
| C5 | C4 | C15 | F18 | 113.4° | 120.0° |
| C5 | C4 | C15 | F17 | 7.5° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
| C7 | N8 | O9 | C10 | 152.3° | 180.0° |
| H7 | C7 | N8 | O9 | 6.0° | 0.0° |
| N8 | O9 | C10 | C11 | 75.8° | 180.0° |
| N8 | O9 | C10 | H10 | 164.2° | 60.0° |
| N8 | O9 | C10 | H10A | 43.1° | 60.0° |
| O9 | C10 | C11 | H10 | 120.0° | 120.0° |
| O9 | C10 | C11 | H10A | 118.9° | 120.0° |
| O9 | C10 | H10 | H10A | 118.9° | 120.0° |
| O9 | C10 | C11 | C12 | 167.6° | 180.0° |
| O9 | C10 | C11 | H11 | 47.6° | 60.0° |
| O9 | C10 | C11 | H11A | 72.1° | 60.0° |
| C11 | C10 | H10 | H10A | 118.9° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.3° | 120.0° |
| C10 | C11 | H11 | H11A | 120.3° | 120.0° |
| C10 | C11 | C12 | O13 | 24.6° | 0.1° |
| C10 | C11 | C12 | O14 | 155.3° | 180.0° |
| H10 | C10 | C11 | C12 | 72.4° | 60.0° |
| H10 | C10 | C11 | H11 | 167.6° | 180.0° |
| H10 | C10 | C11 | H11A | 47.9° | 60.0° |
| H10A | C10 | C11 | C12 | 48.7° | 60.0° |
| H10A | C10 | C11 | H11 | 71.3° | 60.0° |
| H10A | C10 | C11 | H11A | 169.0° | 180.0° |
| C12 | C11 | H11 | H11A | 120.3° | 120.0° |
| C11 | C12 | O13 | O14 | 180.0° | 179.9° |
| C11 | C12 | O14 | HO14 | 180.0° | 180.0° |
| H11 | C11 | C12 | O13 | 144.6° | 120.0° |
| H11 | C11 | C12 | O14 | 35.3° | 60.0° |
| H11A | C11 | C12 | O13 | 95.7° | 119.9° |
| H11A | C11 | C12 | O14 | 84.4° | 60.0° |
| O13 | C12 | O14 | HO14 | 0.0° | 0.1° |
| F16 | C15 | F18 | F17 | 114.8° | 120.0° |
