A1BOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| O2 | C11 | doub | 1.21Å | 1.24Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| F | C13 | sing | 1.40Å | 1.38Å | |
| C13 | F1 | sing | 1.40Å | 1.38Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.5° | 120.1° |
| O | C1 | C6 | 114.9° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.5° | 119.8° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C6 | C5 | H7 | 119.5° | 119.9° |
| C1 | C6 | C7 | 120.6° | 120.0° |
| C6 | C7 | C8 | 114.0° | 109.5° |
| C6 | C7 | H8 | 108.3° | 109.4° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C7 | C8 | O1 | 122.3° | 120.0° |
| C7 | C8 | N | 115.7° | 120.0° |
| C8 | C7 | H8 | 108.4° | 109.5° |
| C8 | C7 | H9 | 108.3° | 109.5° |
| O1 | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 121.0° | 120.6° |
| C8 | N | C14 | 125.0° | 120.6° |
| N | C9 | C10 | 110.6° | 108.7° |
| C9 | N | C14 | 114.0° | 118.8° |
| N | C9 | H11 | 109.2° | 109.6° |
| N | C9 | H10 | 109.2° | 109.7° |
| C9 | C10 | C11 | 110.2° | 109.5° |
| C9 | C10 | C12 | 109.9° | 109.3° |
| C9 | C10 | H | 108.1° | 109.5° |
| C10 | C9 | H11 | 109.2° | 109.6° |
| C10 | C9 | H10 | 109.2° | 109.6° |
| C10 | C11 | N1 | 116.0° | 120.1° |
| C10 | C11 | O2 | 121.1° | 120.0° |
| C11 | C10 | C12 | 112.2° | 109.5° |
| C11 | C10 | H | 108.2° | 109.5° |
| N1 | C11 | O2 | 122.8° | 120.0° |
| C11 | N1 | H13 | 120.0° | 119.9° |
| C11 | N1 | H12 | 120.0° | 120.1° |
| C10 | C12 | C13 | 112.2° | 109.5° |
| C12 | C10 | H | 108.0° | 109.5° |
| C10 | C12 | H15 | 108.8° | 109.5° |
| C10 | C12 | H14 | 108.8° | 109.5° |
| C12 | C13 | F | 109.7° | 109.5° |
| C12 | C13 | F1 | 109.8° | 109.6° |
| C12 | C13 | C14 | 112.3° | 109.3° |
| C13 | C12 | H15 | 108.8° | 109.5° |
| C13 | C12 | H14 | 108.8° | 109.5° |
| F | C13 | F1 | 104.1° | 109.5° |
| F | C13 | C14 | 111.5° | 109.5° |
| F1 | C13 | C14 | 109.1° | 109.5° |
| C13 | C14 | N | 109.4° | 108.7° |
| C13 | C14 | H16 | 109.5° | 109.6° |
| C13 | C14 | H17 | 109.5° | 109.6° |
| N | C14 | H16 | 109.5° | 109.6° |
| N | C14 | H17 | 109.5° | 109.8° |
| H13 | N1 | H12 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 3.6° | 0.0° |
| C | O | C1 | C6 | 173.6° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 177.1° | 179.7° |
| O | C1 | C2 | C3 | 177.1° | 180.0° |
| O | C1 | C6 | C5 | 176.7° | 179.7° |
| O | C1 | C6 | C7 | 2.4° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.1° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 2.8° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 174.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H7 | 179.2° | 179.7° |
| C4 | C3 | C2 | H4 | 179.6° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.0° |
| C4 | C5 | C6 | C7 | 175.3° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 174.2° | 180.0° |
| C5 | C6 | C7 | C8 | 108.4° | 95.0° |
| C6 | C5 | C4 | H6 | 179.2° | 179.9° |
| C5 | C6 | C7 | H8 | 12.3° | 25.0° |
| C5 | C6 | C7 | H9 | 131.0° | 145.0° |
| C1 | C6 | C7 | C8 | 77.5° | 85.1° |
| C1 | C6 | C5 | H7 | 178.9° | 180.0° |
| C1 | C6 | C7 | H8 | 161.8° | 154.9° |
| C1 | C6 | C7 | H9 | 43.1° | 35.0° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 120.6° | 119.9° |
| C6 | C7 | C8 | H9 | 120.7° | 120.0° |
| C6 | C7 | C8 | O1 | 1.2° | 0.1° |
| C6 | C7 | C8 | N | 179.9° | 180.0° |
| C7 | C6 | C5 | H7 | 4.7° | 0.0° |
| C6 | C7 | H8 | H9 | 117.9° | 120.0° |
| C7 | C8 | O1 | N | 178.6° | 179.9° |
| C7 | C8 | N | C9 | 170.5° | 180.0° |
| C7 | C8 | N | C14 | 10.8° | 0.1° |
| C8 | C7 | H8 | H9 | 118.0° | 120.0° |
| O1 | C8 | N | C9 | 10.7° | 0.1° |
| O1 | C8 | N | C14 | 167.9° | 180.0° |
| O1 | C8 | C7 | H8 | 119.4° | 120.0° |
| O1 | C8 | C7 | H9 | 121.9° | 119.9° |
| C8 | N | C9 | C14 | 178.8° | 179.9° |
| C8 | N | C9 | C10 | 120.3° | 126.5° |
| C8 | N | C14 | C13 | 123.8° | 126.5° |
| N | C8 | C7 | H8 | 59.3° | 60.1° |
| N | C8 | C7 | H9 | 59.4° | 59.9° |
| C8 | N | C9 | H11 | 0.1° | 113.7° |
| C8 | N | C9 | H10 | 119.5° | 6.7° |
| C8 | N | C14 | H16 | 3.8° | 6.7° |
| C8 | N | C14 | H17 | 116.3° | 113.7° |
| N | C9 | C10 | H11 | 120.2° | 119.8° |
| N | C9 | C10 | H10 | 120.2° | 119.9° |
| N | C9 | C10 | C11 | 179.9° | 174.6° |
| N | C9 | C10 | C12 | 55.7° | 54.7° |
| C9 | N | C14 | C13 | 57.5° | 53.7° |
| N | C9 | C10 | H | 62.0° | 65.3° |
| N | C9 | H11 | H10 | 119.5° | 120.5° |
| C9 | N | C14 | H16 | 177.4° | 173.4° |
| C9 | N | C14 | H17 | 62.5° | 66.2° |
| C9 | C10 | C11 | C12 | 122.8° | 119.9° |
| C9 | C10 | C11 | H | 118.1° | 120.0° |
| C9 | C10 | C11 | N1 | 118.8° | 60.1° |
| C9 | C10 | C11 | O2 | 59.3° | 119.9° |
| C9 | C10 | C12 | H | 117.8° | 120.0° |
| C9 | C10 | C12 | C13 | 52.2° | 61.4° |
| C10 | C9 | N | C14 | 60.9° | 53.6° |
| C9 | C10 | C12 | H15 | 172.7° | 178.6° |
| C9 | C10 | C12 | H14 | 68.2° | 58.6° |
| C10 | C9 | H11 | H10 | 119.5° | 120.3° |
| C10 | C11 | N1 | O2 | 178.1° | 179.9° |
| C11 | C10 | C12 | H | 119.2° | 120.0° |
| C11 | C10 | C12 | C13 | 175.2° | 178.6° |
| C10 | C11 | N1 | H13 | 178.1° | 0.1° |
| C10 | C11 | N1 | H12 | 1.9° | 179.7° |
| C11 | C10 | C12 | H15 | 64.4° | 58.6° |
| C11 | C10 | C12 | H14 | 54.8° | 61.4° |
| C11 | C10 | C9 | H11 | 60.0° | 54.8° |
| C11 | C10 | C9 | H10 | 59.7° | 65.5° |
| N1 | C11 | C10 | C12 | 118.4° | 180.0° |
| C11 | N1 | H13 | H12 | 180.0° | 179.8° |
| N1 | C11 | C10 | H | 0.7° | 60.0° |
| O2 | C11 | C10 | C12 | 63.5° | 0.0° |
| O2 | C11 | N1 | H13 | 0.0° | 180.0° |
| O2 | C11 | N1 | H12 | 180.0° | 0.2° |
| O2 | C11 | C10 | H | 177.4° | 120.1° |
| C10 | C12 | C13 | H15 | 120.4° | 120.0° |
| C10 | C12 | C13 | H14 | 120.4° | 120.0° |
| C10 | C12 | C13 | F | 175.4° | 178.6° |
| C10 | C12 | C13 | F1 | 70.7° | 58.6° |
| C10 | C12 | C13 | C14 | 50.8° | 61.4° |
| C10 | C12 | H15 | H14 | 118.7° | 120.0° |
| C12 | C10 | C9 | H11 | 175.9° | 65.1° |
| C12 | C10 | C9 | H10 | 64.5° | 174.6° |
| C12 | C13 | F | F1 | 117.5° | 120.1° |
| C12 | C13 | F | C14 | 125.1° | 119.8° |
| C12 | C13 | F1 | C14 | 123.4° | 119.9° |
| C12 | C13 | C14 | N | 51.9° | 54.7° |
| C13 | C12 | C10 | H | 65.6° | 58.6° |
| C13 | C12 | H15 | H14 | 118.8° | 120.0° |
| C12 | C13 | C14 | H16 | 171.9° | 174.5° |
| C12 | C13 | C14 | H17 | 68.1° | 65.3° |
| F | C13 | F1 | C14 | 119.2° | 120.1° |
| F | C13 | C14 | N | 175.5° | 174.6° |
| F | C13 | C12 | H15 | 64.2° | 58.7° |
| F | C13 | C12 | H14 | 55.0° | 61.3° |
| F | C13 | C14 | H16 | 64.5° | 65.6° |
| F | C13 | C14 | H17 | 55.6° | 54.6° |
| F1 | C13 | C14 | N | 70.0° | 65.3° |
| F1 | C13 | C12 | H15 | 49.7° | 61.4° |
| F1 | C13 | C12 | H14 | 168.9° | 178.6° |
| F1 | C13 | C14 | H16 | 50.0° | 54.5° |
| F1 | C13 | C14 | H17 | 170.0° | 174.7° |
| C13 | C14 | N | H16 | 120.0° | 119.8° |
| C13 | C14 | N | H17 | 120.0° | 119.9° |
| C14 | C13 | C12 | H15 | 171.2° | 178.6° |
| C14 | C13 | C12 | H14 | 69.6° | 58.6° |
| C13 | C14 | H16 | H17 | 120.0° | 120.2° |
| C14 | N | C9 | H11 | 179.0° | 66.1° |
| C14 | N | C9 | H10 | 59.3° | 173.5° |
| N | C14 | H16 | H17 | 120.1° | 120.5° |
| H6 | C4 | C5 | H7 | 0.8° | 0.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.3° |
| H | C10 | C12 | H15 | 54.9° | 61.4° |
| H | C10 | C12 | H14 | 174.0° | 178.6° |
| H | C10 | C9 | H11 | 58.2° | 174.9° |
| H | C10 | C9 | H10 | 177.8° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
| H5 | C3 | C2 | H4 | 0.4° | 0.3° |
