A1BON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| F | C10 | sing | 1.40Å | 1.35Å | |
| F1 | C10 | sing | 1.40Å | 1.32Å | |
| F2 | C10 | sing | 1.40Å | 1.31Å | |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.74Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.1° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H1 | 120.0° | 120.1° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 112.2° | 109.5° |
| C | C1 | C14 | 112.2° | 109.4° |
| C | C1 | H | 108.0° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.5° |
| C2 | C1 | C14 | 108.7° | 109.3° |
| C1 | C2 | H4 | 109.2° | 109.4° |
| C1 | C2 | H3 | 109.2° | 109.4° |
| C2 | C1 | H | 107.7° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.3° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C3 | C4 | N1 | 109.8° | 108.8° |
| C3 | C4 | H8 | 109.4° | 109.6° |
| C3 | C4 | H7 | 109.4° | 109.7° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | N1 | C5 | 124.2° | 120.6° |
| C4 | N1 | C14 | 114.7° | 118.7° |
| N1 | C4 | H8 | 109.4° | 109.6° |
| N1 | C4 | H7 | 109.4° | 109.6° |
| N1 | C5 | O1 | 122.0° | 120.0° |
| N1 | C5 | C6 | 116.4° | 120.1° |
| C5 | N1 | C14 | 120.9° | 120.7° |
| O1 | C5 | C6 | 121.6° | 119.9° |
| C5 | C6 | C7 | 111.9° | 109.5° |
| C5 | C6 | H10 | 108.9° | 109.4° |
| C5 | C6 | H9 | 108.9° | 109.4° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C6 | C7 | C13 | 122.3° | 120.0° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C7 | C6 | H9 | 108.8° | 109.5° |
| C7 | C8 | C9 | 122.4° | 120.1° |
| C8 | C7 | C13 | 117.1° | 120.0° |
| C7 | C8 | H11 | 118.8° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | C11 | 118.6° | 120.0° |
| C9 | C8 | H11 | 118.8° | 120.0° |
| C9 | C10 | F | 113.5° | 109.4° |
| C9 | C10 | F1 | 113.0° | 109.5° |
| C9 | C10 | F2 | 112.2° | 109.5° |
| C10 | C9 | C11 | 121.3° | 120.0° |
| F | C10 | F1 | 108.7° | 109.5° |
| F | C10 | F2 | 106.0° | 109.4° |
| F1 | C10 | F2 | 102.7° | 109.5° |
| C9 | C11 | C12 | 120.2° | 120.0° |
| C9 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | H13 | 120.1° | 120.0° |
| C12 | C11 | H12 | 119.9° | 120.0° |
| C12 | C13 | C7 | 121.9° | 119.9° |
| C12 | C13 | CL | 118.5° | 120.0° |
| C13 | C12 | H13 | 120.1° | 120.0° |
| C7 | C13 | CL | 119.6° | 120.0° |
| N1 | C14 | C1 | 109.9° | 108.5° |
| N1 | C14 | H15 | 109.3° | 109.6° |
| N1 | C14 | H14 | 109.3° | 109.6° |
| C1 | C14 | H15 | 109.4° | 109.7° |
| C1 | C14 | H14 | 109.4° | 109.8° |
| C14 | C1 | H | 107.8° | 109.6° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.0° | 180.0° |
| N | C | C1 | C2 | 110.8° | 180.0° |
| N | C | C1 | C14 | 126.4° | 60.3° |
| N | C | C1 | H | 7.7° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 72.0° | 0.0° |
| O | C | C1 | C14 | 50.7° | 119.7° |
| O | C | C1 | H | 169.4° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 124.7° | 119.9° |
| C | C1 | C2 | H | 118.7° | 120.1° |
| C | C1 | C2 | C3 | 177.6° | 178.7° |
| C | C1 | C14 | N1 | 178.8° | 174.8° |
| C | C1 | C14 | H | 118.8° | 120.2° |
| C | C1 | C2 | H4 | 57.5° | 61.3° |
| C | C1 | C2 | H3 | 62.2° | 58.7° |
| C | C1 | C14 | H15 | 58.8° | 65.6° |
| C | C1 | C14 | H14 | 61.1° | 55.0° |
| C1 | C | N | H1 | 177.1° | 0.0° |
| C1 | C | N | H2 | 2.9° | 180.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 57.6° | 61.4° |
| C2 | C1 | C14 | N1 | 56.5° | 54.8° |
| C2 | C1 | C14 | H | 116.5° | 119.9° |
| C1 | C2 | C3 | H6 | 62.5° | 178.7° |
| C1 | C2 | C3 | H5 | 177.7° | 58.6° |
| C1 | C2 | H4 | H3 | 119.5° | 119.9° |
| C2 | C1 | C14 | H15 | 176.5° | 174.5° |
| C2 | C1 | C14 | H14 | 63.6° | 64.9° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 55.5° | 54.7° |
| C3 | C2 | C1 | C14 | 57.7° | 61.5° |
| C2 | C3 | C4 | H8 | 175.5° | 65.1° |
| C2 | C3 | C4 | H7 | 64.6° | 174.5° |
| C2 | C3 | H6 | H5 | 119.7° | 120.1° |
| C3 | C2 | H4 | H3 | 119.6° | 120.0° |
| C3 | C2 | C1 | H | 58.9° | 58.6° |
| C3 | C4 | N1 | H8 | 120.0° | 119.8° |
| C3 | C4 | N1 | H7 | 120.0° | 119.9° |
| C3 | C4 | N1 | C5 | 118.1° | 126.4° |
| C3 | C4 | N1 | C14 | 57.3° | 53.9° |
| C3 | C4 | H8 | H7 | 119.9° | 120.4° |
| C4 | C3 | H6 | H5 | 119.7° | 120.1° |
| C4 | C3 | C2 | H4 | 177.8° | 58.6° |
| C4 | C3 | C2 | H3 | 62.5° | 178.7° |
| C4 | N1 | C5 | C14 | 175.1° | 179.7° |
| C4 | N1 | C5 | O1 | 177.8° | 180.0° |
| C4 | N1 | C5 | C6 | 3.2° | 0.0° |
| C4 | N1 | C14 | C1 | 58.2° | 53.9° |
| N1 | C4 | H8 | H7 | 119.9° | 120.3° |
| N1 | C4 | C3 | H6 | 64.7° | 174.6° |
| N1 | C4 | C3 | H5 | 175.5° | 65.3° |
| C4 | N1 | C14 | H15 | 178.3° | 173.7° |
| C4 | N1 | C14 | H14 | 61.8° | 66.0° |
| N1 | C5 | O1 | C6 | 179.0° | 180.0° |
| N1 | C5 | C6 | C7 | 178.8° | 180.0° |
| C5 | N1 | C14 | C1 | 117.3° | 126.4° |
| C5 | N1 | C4 | H8 | 1.9° | 113.8° |
| C5 | N1 | C4 | H7 | 121.9° | 6.5° |
| N1 | C5 | C6 | H10 | 60.9° | 60.0° |
| N1 | C5 | C6 | H9 | 58.5° | 60.0° |
| C5 | N1 | C14 | H15 | 2.8° | 6.6° |
| C5 | N1 | C14 | H14 | 122.6° | 113.7° |
| O1 | C5 | C6 | C7 | 2.1° | 0.0° |
| O1 | C5 | N1 | C14 | 7.1° | 0.3° |
| O1 | C5 | C6 | H10 | 118.2° | 120.0° |
| O1 | C5 | C6 | H9 | 122.5° | 120.1° |
| C5 | C6 | C7 | H10 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 101.2° | 100.0° |
| C5 | C6 | C7 | C13 | 83.7° | 80.3° |
| C6 | C5 | N1 | C14 | 172.0° | 179.7° |
| C5 | C6 | H10 | H9 | 118.9° | 119.9° |
| C6 | C7 | C8 | C13 | 175.3° | 179.7° |
| C6 | C7 | C8 | C9 | 174.2° | 180.0° |
| C6 | C7 | C13 | C12 | 175.3° | 180.0° |
| C6 | C7 | C13 | CL | 5.4° | 0.0° |
| C7 | C6 | H10 | H9 | 118.9° | 120.1° |
| C6 | C7 | C8 | H11 | 5.8° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 172.2° | 180.0° |
| C7 | C8 | C9 | C11 | 2.0° | 0.1° |
| C8 | C7 | C13 | C12 | 0.0° | 0.3° |
| C8 | C7 | C13 | CL | 179.3° | 179.7° |
| C8 | C7 | C6 | H10 | 138.4° | 19.9° |
| C8 | C7 | C6 | H9 | 19.1° | 140.0° |
| C8 | C9 | C10 | C11 | 174.0° | 179.9° |
| C8 | C9 | C10 | F | 74.5° | 30.0° |
| C8 | C9 | C10 | F1 | 161.2° | 150.0° |
| C8 | C9 | C10 | F2 | 45.7° | 89.9° |
| C8 | C9 | C11 | C12 | 1.7° | 0.2° |
| C9 | C8 | C7 | C13 | 1.2° | 0.3° |
| C8 | C9 | C11 | H12 | 178.3° | 179.9° |
| C9 | C10 | F | F1 | 126.6° | 120.0° |
| C9 | C10 | F | F2 | 123.7° | 119.9° |
| C9 | C10 | F1 | F2 | 121.1° | 120.0° |
| C10 | C9 | C11 | C12 | 172.4° | 179.7° |
| C10 | C9 | C8 | H11 | 7.8° | 0.1° |
| C10 | C9 | C11 | H12 | 7.6° | 0.0° |
| F | C10 | F1 | F2 | 112.0° | 120.0° |
| F | C10 | C9 | C11 | 111.5° | 150.1° |
| F1 | C10 | C9 | C11 | 12.8° | 30.0° |
| F2 | C10 | C9 | C11 | 128.3° | 90.0° |
| C9 | C11 | C12 | H12 | 180.0° | 179.7° |
| C9 | C11 | C12 | C13 | 0.6° | 0.3° |
| C11 | C9 | C8 | H11 | 178.0° | 180.0° |
| C9 | C11 | C12 | H13 | 179.4° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C7 | 0.3° | 0.0° |
| C11 | C12 | C13 | CL | 179.6° | 180.0° |
| C12 | C13 | C7 | CL | 179.3° | 180.0° |
| C13 | C12 | C11 | H12 | 179.4° | 180.0° |
| C13 | C7 | C6 | H10 | 36.7° | 159.8° |
| C13 | C7 | C6 | H9 | 155.9° | 39.7° |
| C13 | C7 | C8 | H11 | 178.9° | 179.8° |
| C7 | C13 | C12 | H13 | 179.7° | 179.9° |
| CL | C13 | C12 | H13 | 0.4° | 0.1° |
| N1 | C14 | C1 | H15 | 120.1° | 119.7° |
| N1 | C14 | C1 | H14 | 120.0° | 119.8° |
| C14 | N1 | C4 | H8 | 177.3° | 65.9° |
| C14 | N1 | C4 | H7 | 62.8° | 173.8° |
| N1 | C14 | H15 | H14 | 119.8° | 120.3° |
| N1 | C14 | C1 | H | 60.0° | 65.1° |
| C14 | C1 | C2 | H4 | 177.8° | 58.5° |
| C14 | C1 | C2 | H3 | 62.5° | 178.5° |
| C1 | C14 | H15 | H14 | 119.8° | 120.7° |
| H8 | C4 | C3 | H6 | 55.4° | 54.8° |
| H8 | C4 | C3 | H5 | 64.4° | 174.9° |
| H7 | C4 | C3 | H6 | 175.3° | 65.6° |
| H7 | C4 | C3 | H5 | 55.5° | 54.5° |
| H13 | C12 | C11 | H12 | 0.6° | 0.0° |
| H6 | C3 | C2 | H4 | 57.7° | 61.4° |
| H6 | C3 | C2 | H3 | 177.4° | 58.7° |
| H5 | C3 | C2 | H4 | 62.2° | 178.6° |
| H5 | C3 | C2 | H3 | 57.6° | 61.3° |
| H4 | C2 | C1 | H | 61.2° | 178.6° |
| H3 | C2 | C1 | H | 179.1° | 61.4° |
| H15 | C14 | C1 | H | 60.0° | 54.6° |
| H14 | C14 | C1 | H | 179.9° | 175.1° |
