A1IBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| F | C4 | sing | 1.40Å | 1.33Å | |
| C4 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| N1 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C | N | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O | sing | 1.43Å | 1.41Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | F | 106.8° | 109.4° |
| F1 | C4 | F2 | 106.5° | 109.4° |
| F1 | C4 | C3 | 112.3° | 109.5° |
| F | C4 | F2 | 106.8° | 109.4° |
| F | C4 | C3 | 112.0° | 109.5° |
| F2 | C4 | C3 | 112.0° | 109.5° |
| C4 | C3 | N1 | 119.2° | 125.8° |
| C4 | C3 | C2 | 128.7° | 125.7° |
| C3 | N1 | N | 104.5° | 108.6° |
| N1 | C3 | C2 | 112.1° | 108.5° |
| N1 | N | C | 118.8° | 126.2° |
| N1 | N | C1 | 112.2° | 107.7° |
| C3 | C2 | C1 | 105.0° | 107.8° |
| C3 | C2 | H1 | 127.5° | 126.0° |
| C | N | C1 | 129.0° | 126.1° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C1 | C2 | 106.3° | 107.3° |
| N | C1 | C5 | 124.4° | 126.3° |
| C2 | C1 | C5 | 129.4° | 126.3° |
| C1 | C2 | H1 | 127.5° | 126.1° |
| C1 | C5 | C6 | 118.4° | 120.1° |
| C1 | C5 | C10 | 122.1° | 120.2° |
| C6 | C5 | C10 | 119.5° | 119.7° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C5 | C6 | H2 | 119.7° | 120.1° |
| C5 | C10 | C11 | 121.6° | 120.1° |
| C5 | C10 | C9 | 118.8° | 119.9° |
| C6 | C7 | C8 | 120.1° | 120.2° |
| C7 | C6 | H2 | 119.7° | 120.1° |
| C6 | C7 | H3 | 119.9° | 119.9° |
| C7 | C8 | C9 | 120.1° | 120.3° |
| C8 | C7 | H3 | 120.0° | 119.9° |
| C7 | C8 | H4 | 120.0° | 119.9° |
| C11 | C10 | C9 | 119.6° | 120.0° |
| C10 | C11 | O | 111.9° | 109.4° |
| C10 | C11 | H10 | 108.8° | 109.5° |
| C10 | C11 | H11 | 108.8° | 109.4° |
| C10 | C9 | C8 | 121.0° | 120.1° |
| C10 | C9 | H5 | 119.5° | 119.9° |
| C11 | O | H9 | 109.5° | 114.0° |
| O | C11 | H10 | 108.9° | 109.5° |
| O | C11 | H11 | 108.9° | 109.5° |
| C9 | C8 | H4 | 120.0° | 119.8° |
| C8 | C9 | H5 | 119.5° | 120.0° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | F | F2 | 113.7° | 119.9° |
| F1 | C4 | F | C3 | 123.3° | 120.0° |
| F1 | C4 | F2 | C3 | 123.2° | 120.0° |
| F1 | C4 | C3 | N1 | 5.0° | 150.0° |
| F1 | C4 | C3 | C2 | 175.8° | 30.0° |
| F | C4 | F2 | C3 | 123.0° | 120.0° |
| F | C4 | C3 | N1 | 115.2° | 30.0° |
| F | C4 | C3 | C2 | 64.1° | 150.0° |
| F2 | C4 | C3 | N1 | 124.9° | 90.0° |
| F2 | C4 | C3 | C2 | 55.9° | 90.0° |
| C4 | C3 | N1 | C2 | 179.3° | 180.0° |
| C4 | C3 | N1 | N | 179.4° | 179.7° |
| C4 | C3 | C2 | C1 | 179.1° | 179.9° |
| C4 | C3 | C2 | H1 | 0.9° | 0.3° |
| C3 | N1 | N | C | 179.1° | 180.0° |
| C3 | N1 | N | C1 | 0.3° | 0.4° |
| N1 | C3 | C2 | C1 | 0.1° | 0.0° |
| N1 | C3 | C2 | H1 | 179.9° | 179.7° |
| N | N1 | C3 | C2 | 0.1° | 0.2° |
| N1 | N | C | C1 | 179.2° | 179.6° |
| N1 | N | C1 | C2 | 0.4° | 0.3° |
| N1 | N | C1 | C5 | 178.2° | 179.6° |
| N1 | N | C | H6 | 0.0° | 84.7° |
| N1 | N | C | H7 | 120.0° | 35.3° |
| N1 | N | C | H8 | 120.0° | 155.2° |
| C3 | C2 | C1 | N | 0.3° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | C5 | 178.1° | 179.8° |
| C | N | C1 | C2 | 178.9° | 180.0° |
| C | N | C1 | C5 | 2.6° | 0.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C | H6 | H8 | 120.0° | 120.1° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C1 | C2 | C5 | 178.4° | 179.9° |
| N | C1 | C5 | C6 | 62.6° | 49.4° |
| N | C1 | C5 | C10 | 118.6° | 130.3° |
| N | C1 | C2 | H1 | 179.7° | 180.0° |
| C1 | N | C | H6 | 179.3° | 94.9° |
| C1 | N | C | H7 | 59.2° | 145.1° |
| C1 | N | C | H8 | 60.7° | 25.2° |
| C2 | C1 | C5 | C6 | 115.5° | 130.5° |
| C2 | C1 | C5 | C10 | 63.2° | 49.7° |
| C1 | C5 | C6 | C10 | 178.8° | 179.7° |
| C1 | C5 | C6 | C7 | 178.2° | 180.0° |
| C1 | C5 | C10 | C11 | 0.2° | 0.0° |
| C1 | C5 | C10 | C9 | 178.7° | 179.8° |
| C5 | C1 | C2 | H1 | 1.8° | 0.0° |
| C1 | C5 | C6 | H2 | 1.8° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C5 | C10 | C11 | 178.9° | 179.7° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C5 | C6 | C7 | H3 | 179.3° | 180.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.3° |
| C5 | C10 | C11 | C9 | 178.8° | 179.8° |
| C5 | C10 | C11 | O | 152.6° | 174.8° |
| C5 | C10 | C9 | C8 | 0.4° | 0.4° |
| C10 | C5 | C6 | H2 | 179.4° | 179.8° |
| C5 | C10 | C9 | H5 | 179.6° | 179.7° |
| C5 | C10 | C11 | H10 | 32.3° | 54.8° |
| C5 | C10 | C11 | H11 | 87.0° | 65.3° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.3° | 180.0° |
| C7 | C8 | C9 | H5 | 179.7° | 179.9° |
| C10 | C11 | O | H10 | 120.4° | 120.0° |
| C10 | C11 | O | H11 | 120.3° | 119.9° |
| C11 | C10 | C9 | C8 | 178.5° | 179.7° |
| C11 | C10 | C9 | H5 | 1.6° | 0.1° |
| C10 | C11 | O | H9 | 180.0° | 180.0° |
| C10 | C11 | H10 | H11 | 118.9° | 120.0° |
| C9 | C10 | C11 | O | 28.6° | 5.4° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 179.7° | 179.8° |
| C9 | C10 | C11 | H10 | 148.9° | 125.4° |
| C9 | C10 | C11 | H11 | 91.8° | 114.5° |
| O | C11 | H10 | H11 | 118.9° | 120.0° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| H2 | C6 | C7 | H3 | 0.7° | 0.1° |
| H3 | C7 | C8 | H4 | 0.3° | 0.1° |
| H4 | C8 | C9 | H5 | 0.3° | 0.1° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | O | C11 | H10 | 59.7° | 60.0° |
| H9 | O | C11 | H11 | 59.6° | 60.0° |
