A1BKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C10 | sing | 1.35Å | 1.32Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| F3 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.77Å | |
| C8 | F1 | sing | 1.35Å | 1.34Å | |
| S1 | C6 | sing | 1.76Å | 1.81Å | |
| N1 | C1 | trip | 1.14Å | 1.16Å | |
| C1 | C2 | sing | 1.43Å | 1.43Å | |
| C6 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | C13 | sing | 1.47Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C10 | C11 | 119.4° | 119.9° |
| F2 | C10 | C9 | 118.9° | 120.0° |
| C10 | C11 | C12 | 118.2° | 120.0° |
| C11 | C10 | C9 | 121.7° | 120.2° |
| C10 | C11 | H5 | 120.9° | 120.0° |
| C11 | C12 | F3 | 118.6° | 120.0° |
| C11 | C12 | C7 | 122.3° | 120.0° |
| C12 | C11 | H5 | 120.9° | 120.0° |
| C10 | C9 | C8 | 118.3° | 120.1° |
| C10 | C9 | H4 | 120.8° | 120.0° |
| F3 | C12 | C7 | 119.1° | 120.0° |
| C12 | C7 | C8 | 117.2° | 119.8° |
| C12 | C7 | S1 | 121.7° | 120.1° |
| C9 | C8 | C7 | 122.3° | 119.9° |
| C9 | C8 | F1 | 118.1° | 120.0° |
| C8 | C9 | H4 | 120.9° | 119.9° |
| C8 | C7 | S1 | 121.1° | 120.1° |
| C7 | C8 | F1 | 119.6° | 120.0° |
| C7 | S1 | C6 | 106.2° | 100.0° |
| S1 | C6 | N4 | 115.9° | 120.8° |
| S1 | C6 | C13 | 120.9° | 120.8° |
| N1 | C1 | C2 | 179.5° | 180.0° |
| C1 | C2 | C13 | 127.5° | 126.8° |
| C1 | C2 | C3 | 126.6° | 126.9° |
| N4 | C6 | C13 | 123.1° | 118.4° |
| C6 | N4 | C5 | 117.6° | 120.9° |
| C6 | C13 | C2 | 138.9° | 135.1° |
| C6 | C13 | C4 | 114.1° | 118.7° |
| N4 | C5 | N3 | 125.3° | 122.7° |
| N4 | C5 | H3 | 117.3° | 118.7° |
| C13 | C2 | C3 | 105.9° | 106.3° |
| C2 | C13 | C4 | 107.0° | 106.1° |
| C2 | C3 | N2 | 110.5° | 109.6° |
| C2 | C3 | H1 | 124.7° | 125.1° |
| C13 | C4 | N3 | 124.4° | 118.6° |
| C13 | C4 | N2 | 108.0° | 107.4° |
| C5 | N3 | C4 | 115.4° | 120.7° |
| N3 | C5 | H3 | 117.3° | 118.6° |
| C3 | N2 | C4 | 108.6° | 110.5° |
| C3 | N2 | H2 | 125.7° | 124.8° |
| N2 | C3 | H1 | 124.7° | 125.3° |
| N3 | C4 | N2 | 127.6° | 134.0° |
| C4 | N2 | H2 | 125.7° | 124.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C10 | C11 | C9 | 179.8° | 179.9° |
| F2 | C10 | C11 | C12 | 179.9° | 180.0° |
| F2 | C10 | C9 | C8 | 179.7° | 180.0° |
| F2 | C10 | C9 | H4 | 0.3° | 0.2° |
| F2 | C10 | C11 | H5 | 0.1° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | F3 | 179.8° | 179.7° |
| C10 | C11 | C12 | C7 | 0.5° | 0.3° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H4 | 179.9° | 179.7° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | F3 | C7 | 179.4° | 179.4° |
| C11 | C12 | C7 | C8 | 1.1° | 0.5° |
| C11 | C12 | C7 | S1 | 179.0° | 179.9° |
| C10 | C9 | C8 | H4 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.8° | 0.2° |
| C10 | C9 | C8 | F1 | 179.8° | 179.7° |
| C9 | C10 | C11 | H5 | 179.9° | 180.0° |
| F3 | C12 | C7 | C8 | 179.5° | 179.9° |
| F3 | C12 | C7 | S1 | 1.7° | 0.5° |
| F3 | C12 | C11 | H5 | 0.2° | 0.3° |
| C12 | C7 | C8 | C9 | 1.3° | 0.5° |
| C12 | C7 | C8 | S1 | 177.8° | 179.5° |
| C12 | C7 | C8 | F1 | 179.7° | 179.4° |
| C12 | C7 | S1 | C6 | 106.5° | 90.0° |
| C7 | C12 | C11 | H5 | 179.6° | 179.7° |
| C9 | C8 | C7 | F1 | 179.0° | 179.9° |
| C9 | C8 | C7 | S1 | 179.2° | 180.0° |
| C8 | C7 | S1 | C6 | 71.2° | 89.5° |
| C7 | C8 | C9 | H4 | 179.2° | 180.0° |
| S1 | C7 | C8 | F1 | 1.9° | 0.1° |
| C7 | S1 | C6 | N4 | 10.8° | 0.0° |
| C7 | S1 | C6 | C13 | 169.4° | 180.0° |
| F1 | C8 | C9 | H4 | 0.2° | 0.1° |
| S1 | C6 | N4 | C13 | 179.8° | 180.0° |
| S1 | C6 | N4 | C5 | 179.1° | 180.0° |
| S1 | C6 | C13 | C2 | 0.3° | 0.1° |
| S1 | C6 | C13 | C4 | 179.3° | 180.0° |
| N1 | C1 | C2 | C13 | 6.3° | 175.2° |
| N1 | C1 | C2 | C3 | 173.1° | 4.7° |
| C1 | C2 | C13 | C6 | 0.5° | 0.3° |
| C1 | C2 | C13 | C3 | 179.5° | 180.0° |
| C1 | C2 | C13 | C4 | 179.9° | 179.7° |
| C1 | C2 | C3 | N2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H1 | 0.3° | 0.0° |
| N4 | C6 | C13 | C2 | 179.9° | 179.9° |
| N4 | C6 | C13 | C4 | 0.5° | 0.1° |
| C6 | N4 | C5 | N3 | 1.1° | 0.0° |
| C6 | N4 | C5 | H3 | 178.9° | 179.9° |
| C13 | C6 | N4 | C5 | 0.7° | 0.0° |
| C6 | C13 | C2 | C4 | 179.6° | 180.0° |
| C6 | C13 | C2 | C3 | 179.9° | 179.7° |
| C6 | C13 | C4 | N3 | 0.5° | 0.1° |
| C6 | C13 | C4 | N2 | 179.6° | 179.6° |
| N4 | C5 | N3 | H3 | 180.0° | 180.0° |
| N4 | C5 | N3 | C4 | 1.1° | 0.0° |
| C13 | C2 | C3 | N2 | 0.8° | 0.0° |
| C2 | C13 | C4 | N3 | 179.7° | 179.9° |
| C2 | C13 | C4 | N2 | 0.1° | 0.4° |
| C13 | C2 | C3 | H1 | 179.2° | 180.0° |
| C3 | C2 | C13 | C4 | 0.4° | 0.2° |
| C2 | C3 | N2 | H1 | 180.0° | 180.0° |
| C2 | C3 | N2 | C4 | 0.9° | 0.3° |
| C2 | C3 | N2 | H2 | 179.1° | 180.0° |
| C13 | C4 | N3 | C5 | 0.8° | 0.1° |
| C13 | C4 | N2 | C3 | 0.6° | 0.4° |
| C13 | C4 | N3 | N2 | 179.8° | 179.3° |
| C13 | C4 | N2 | H2 | 179.4° | 179.9° |
| C5 | N3 | C4 | N2 | 179.4° | 179.4° |
| C3 | N2 | C4 | N3 | 179.2° | 179.8° |
| C3 | N2 | C4 | H2 | 180.0° | 179.7° |
| N3 | C4 | N2 | H2 | 0.7° | 0.5° |
| C4 | N3 | C5 | H3 | 178.8° | 179.9° |
| C4 | N2 | C3 | H1 | 179.1° | 179.7° |
| H2 | N2 | C3 | H1 | 0.9° | 0.0° |
