A1IBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F11 | C9 | sing | 1.40Å | 1.33Å | |
| F12 | C9 | sing | 1.40Å | 1.34Å | |
| C9 | F10 | sing | 1.40Å | 1.34Å | |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| O7 | C6 | sing | 1.36Å | 1.35Å | |
| C13 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | N1 | sing | 1.35Å | 1.31Å | |
| C2 | S15 | doub | 1.71Å | 1.67Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F11 | C9 | F12 | 106.7° | 109.4° |
| F11 | C9 | F10 | 107.1° | 109.4° |
| F11 | C9 | C8 | 111.7° | 109.5° |
| F12 | C9 | F10 | 107.4° | 109.5° |
| F12 | C9 | C8 | 111.8° | 109.5° |
| F10 | C9 | C8 | 111.9° | 109.5° |
| C9 | C8 | O7 | 106.9° | 109.5° |
| C9 | C8 | H3 | 110.1° | 109.5° |
| C9 | C8 | H4 | 110.1° | 109.5° |
| C8 | O7 | C6 | 109.8° | 117.0° |
| O7 | C8 | H3 | 110.1° | 109.5° |
| O7 | C8 | H4 | 110.1° | 109.4° |
| O7 | C6 | C13 | 116.1° | 119.5° |
| O7 | C6 | N5 | 119.5° | 119.5° |
| C6 | C13 | C14 | 117.2° | 119.3° |
| C13 | C6 | N5 | 124.4° | 121.0° |
| C6 | C13 | H2 | 121.4° | 120.4° |
| C13 | C14 | C3 | 120.0° | 118.4° |
| C13 | C14 | H1 | 120.0° | 120.8° |
| C14 | C13 | H2 | 121.4° | 120.3° |
| C6 | N5 | C4 | 117.1° | 121.8° |
| C14 | C3 | C4 | 117.5° | 119.0° |
| C14 | C3 | C2 | 121.3° | 120.5° |
| C3 | C14 | H1 | 120.0° | 120.8° |
| N5 | C4 | C3 | 123.9° | 120.6° |
| N5 | C4 | H5 | 118.1° | 119.7° |
| C4 | C3 | C2 | 121.1° | 120.5° |
| C3 | C4 | H5 | 118.1° | 119.7° |
| C3 | C2 | N1 | 116.8° | 120.0° |
| C3 | C2 | S15 | 120.8° | 120.0° |
| N1 | C2 | S15 | 122.5° | 120.0° |
| C2 | N1 | H6 | 120.0° | 120.0° |
| C2 | N1 | H7 | 120.0° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H6 | N1 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F11 | C9 | F12 | F10 | 114.6° | 120.0° |
| F11 | C9 | F12 | C8 | 122.4° | 120.0° |
| F11 | C9 | F10 | C8 | 122.7° | 120.0° |
| F11 | C9 | C8 | O7 | 49.2° | 180.0° |
| F11 | C9 | C8 | H3 | 70.4° | 60.0° |
| F11 | C9 | C8 | H4 | 168.8° | 60.1° |
| F12 | C9 | F10 | C8 | 123.0° | 120.0° |
| F12 | C9 | C8 | O7 | 70.3° | 60.1° |
| F12 | C9 | C8 | H3 | 170.1° | 60.0° |
| F12 | C9 | C8 | H4 | 49.3° | 180.0° |
| F10 | C9 | C8 | O7 | 169.2° | 60.0° |
| F10 | C9 | C8 | H3 | 49.6° | 180.0° |
| F10 | C9 | C8 | H4 | 71.2° | 59.9° |
| C9 | C8 | O7 | H3 | 119.6° | 120.1° |
| C9 | C8 | O7 | H4 | 119.6° | 120.0° |
| C9 | C8 | O7 | C6 | 165.8° | 180.0° |
| C9 | C8 | H3 | H4 | 121.2° | 120.0° |
| C8 | O7 | C6 | C13 | 177.9° | 180.0° |
| C8 | O7 | C6 | N5 | 0.0° | 0.0° |
| O7 | C8 | H3 | H4 | 121.2° | 120.0° |
| O7 | C6 | C13 | N5 | 177.9° | 180.0° |
| O7 | C6 | C13 | C14 | 177.5° | 180.0° |
| O7 | C6 | N5 | C4 | 177.4° | 179.7° |
| O7 | C6 | C13 | H2 | 2.5° | 0.0° |
| C6 | O7 | C8 | H3 | 46.2° | 59.9° |
| C6 | O7 | C8 | H4 | 74.6° | 60.0° |
| C6 | C13 | C14 | H2 | 180.0° | 180.0° |
| C6 | C13 | C14 | C3 | 0.0° | 0.0° |
| C13 | C6 | N5 | C4 | 0.3° | 0.2° |
| C6 | C13 | C14 | H1 | 180.0° | 179.7° |
| C14 | C13 | C6 | N5 | 0.3° | 0.0° |
| C13 | C14 | C3 | H1 | 180.0° | 179.7° |
| C13 | C14 | C3 | C4 | 0.3° | 0.2° |
| C13 | C14 | C3 | C2 | 175.5° | 179.7° |
| C6 | N5 | C4 | C3 | 0.0° | 0.5° |
| N5 | C6 | C13 | H2 | 179.6° | 180.0° |
| C6 | N5 | C4 | H5 | 180.0° | 179.9° |
| C14 | C3 | C4 | N5 | 0.3° | 0.5° |
| C14 | C3 | C4 | C2 | 175.8° | 180.0° |
| C14 | C3 | C2 | N1 | 30.6° | 145.0° |
| C14 | C3 | C2 | S15 | 149.3° | 35.1° |
| C3 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C3 | C4 | H5 | 179.7° | 179.9° |
| N5 | C4 | C3 | H5 | 180.0° | 179.5° |
| N5 | C4 | C3 | C2 | 175.5° | 179.5° |
| C4 | C3 | C2 | N1 | 153.7° | 35.0° |
| C4 | C3 | C2 | S15 | 26.4° | 145.0° |
| C4 | C3 | C14 | H1 | 179.7° | 179.9° |
| C3 | C2 | N1 | S15 | 179.9° | 180.0° |
| C2 | C3 | C14 | H1 | 4.5° | 0.0° |
| C2 | C3 | C4 | H5 | 4.5° | 0.0° |
| C3 | C2 | N1 | H6 | 179.9° | 179.9° |
| C3 | C2 | N1 | H7 | 0.1° | 0.0° |
| C2 | N1 | H6 | H7 | 180.0° | 179.9° |
| S15 | C2 | N1 | H6 | 0.0° | 0.1° |
| S15 | C2 | N1 | H7 | 180.0° | 180.0° |
| H1 | C14 | C13 | H2 | 0.0° | 0.3° |
