A1BP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N | sing | 1.46Å | 1.47Å | |
| N | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| N1 | C10 | sing | 1.35Å | 1.32Å | |
| O1 | C10 | doub | 1.21Å | 1.24Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.50Å | 1.51Å | |
| N | C13 | sing | 1.33Å | 1.36Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| 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 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 124.3° | 120.1° |
| O | C1 | C6 | 114.7° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | C6 | 121.0° | 119.8° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 119.7° | 120.0° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | C7 | 122.4° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C1 | C6 | C7 | 119.4° | 120.0° |
| C6 | C7 | N | 113.8° | 109.5° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C6 | C7 | H8 | 108.4° | 109.5° |
| C7 | N | C8 | 113.5° | 118.0° |
| C7 | N | C13 | 119.2° | 117.9° |
| N | C7 | H9 | 108.4° | 109.4° |
| N | C7 | H8 | 108.4° | 109.5° |
| N | C8 | C9 | 112.1° | 110.4° |
| C8 | N | C13 | 127.3° | 124.1° |
| N | C8 | H11 | 108.8° | 109.3° |
| N | C8 | H10 | 108.8° | 109.1° |
| C8 | C9 | C10 | 111.4° | 109.6° |
| C8 | C9 | C11 | 107.7° | 108.7° |
| C9 | C8 | H11 | 108.8° | 109.3° |
| C9 | C8 | H10 | 108.8° | 109.3° |
| C8 | C9 | H | 108.8° | 109.6° |
| C9 | C10 | N1 | 116.2° | 120.0° |
| C9 | C10 | O1 | 121.1° | 120.0° |
| C10 | C9 | C11 | 111.3° | 109.6° |
| C10 | C9 | H | 108.9° | 109.6° |
| N1 | C10 | O1 | 122.7° | 120.0° |
| C10 | N1 | H13 | 120.0° | 120.0° |
| C10 | N1 | H12 | 120.0° | 120.0° |
| C9 | C11 | C12 | 110.5° | 108.4° |
| C9 | C11 | H15 | 109.2° | 109.7° |
| C9 | C11 | H14 | 109.2° | 109.7° |
| C11 | C9 | H | 108.7° | 109.8° |
| C11 | C12 | C13 | 114.9° | 109.9° |
| C11 | C12 | H17 | 108.1° | 109.4° |
| C11 | C12 | H16 | 108.1° | 109.3° |
| C12 | C11 | H15 | 109.2° | 109.7° |
| C12 | C11 | H14 | 109.2° | 109.6° |
| C12 | C13 | N | 117.3° | 123.5° |
| C12 | C13 | O2 | 120.2° | 118.2° |
| C13 | C12 | H17 | 108.1° | 109.4° |
| C13 | C12 | H16 | 108.1° | 109.4° |
| N | C13 | O2 | 122.5° | 118.3° |
| H13 | N1 | H12 | 120.0° | 119.9° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.3° |
| H17 | C12 | H16 | 109.5° | 109.4° |
| H15 | C11 | H14 | 109.5° | 109.6° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.7° | 0.0° |
| C | O | C1 | C6 | 173.1° | 179.7° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.7° | 179.7° |
| O | C1 | C2 | C3 | 179.3° | 180.0° |
| O | C1 | C6 | C5 | 179.0° | 179.7° |
| O | C1 | C6 | C7 | 2.8° | 0.3° |
| C1 | O | C | H3 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 0.7° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | C7 | 178.3° | 180.0° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 0.7° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H6 | 179.3° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C3 | C4 | C5 | H7 | 178.8° | 179.7° |
| C4 | C3 | C2 | H4 | 179.9° | 179.6° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | C7 | 177.4° | 180.0° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C5 | C6 | C1 | C7 | 178.2° | 180.0° |
| C5 | C6 | C7 | N | 7.1° | 99.9° |
| C6 | C5 | C4 | H6 | 178.8° | 180.0° |
| C5 | C6 | C7 | H9 | 113.6° | 20.0° |
| C5 | C6 | C7 | H8 | 127.7° | 140.0° |
| C1 | C6 | C7 | N | 174.8° | 80.1° |
| C1 | C6 | C5 | H7 | 179.3° | 180.0° |
| C1 | C6 | C7 | H9 | 64.5° | 160.0° |
| C1 | C6 | C7 | H8 | 54.2° | 40.0° |
| C6 | C1 | C2 | H4 | 179.5° | 180.0° |
| C6 | C7 | N | H9 | 120.7° | 120.0° |
| C6 | C7 | N | H8 | 120.6° | 120.0° |
| C6 | C7 | N | C8 | 95.1° | 90.0° |
| C6 | C7 | N | C13 | 87.5° | 90.0° |
| C7 | C6 | C5 | H7 | 2.6° | 0.0° |
| C6 | C7 | H9 | H8 | 118.0° | 120.0° |
| C7 | N | C8 | C13 | 177.2° | 179.9° |
| C7 | N | C8 | C9 | 161.5° | 160.9° |
| C7 | N | C13 | C12 | 178.4° | 177.8° |
| C7 | N | C13 | O2 | 1.2° | 2.2° |
| N | C7 | H9 | H8 | 118.0° | 120.0° |
| C7 | N | C8 | H11 | 41.1° | 78.7° |
| C7 | N | C8 | H10 | 78.1° | 40.8° |
| N | C8 | C9 | H11 | 120.4° | 120.3° |
| N | C8 | C9 | H10 | 120.4° | 120.0° |
| N | C8 | C9 | C10 | 170.6° | 170.5° |
| N | C8 | C9 | C11 | 48.3° | 50.8° |
| C8 | N | C13 | C12 | 4.5° | 2.2° |
| C8 | N | C13 | O2 | 175.8° | 177.7° |
| C8 | N | C7 | H9 | 25.6° | 29.9° |
| C8 | N | C7 | H8 | 144.3° | 149.9° |
| N | C8 | H11 | H10 | 118.8° | 119.4° |
| N | C8 | C9 | H | 69.3° | 69.1° |
| C8 | C9 | C10 | C11 | 120.2° | 119.2° |
| C8 | C9 | C10 | H | 120.0° | 120.3° |
| C8 | C9 | C10 | N1 | 121.9° | 180.0° |
| C8 | C9 | C10 | O1 | 56.5° | 0.0° |
| C8 | C9 | C11 | H | 117.7° | 119.9° |
| C8 | C9 | C11 | C12 | 61.9° | 67.6° |
| C9 | C8 | N | C13 | 21.3° | 19.1° |
| C9 | C8 | H11 | H10 | 118.8° | 119.6° |
| C8 | C9 | C11 | H15 | 177.9° | 52.2° |
| C8 | C9 | C11 | H14 | 58.2° | 172.7° |
| C9 | C10 | N1 | O1 | 178.4° | 180.0° |
| C10 | C9 | C11 | H | 120.0° | 120.4° |
| C10 | C9 | C11 | C12 | 175.8° | 172.7° |
| C9 | C10 | N1 | H13 | 178.4° | 0.0° |
| C9 | C10 | N1 | H12 | 1.6° | 179.7° |
| C10 | C9 | C8 | H11 | 69.0° | 50.2° |
| C10 | C9 | C8 | H10 | 50.2° | 69.4° |
| C10 | C9 | C11 | H15 | 55.6° | 67.6° |
| C10 | C9 | C11 | H14 | 64.1° | 52.9° |
| N1 | C10 | C9 | C11 | 118.0° | 60.8° |
| C10 | N1 | H13 | H12 | 179.9° | 179.7° |
| N1 | C10 | C9 | H | 1.9° | 59.7° |
| O1 | C10 | C9 | C11 | 63.6° | 119.2° |
| O1 | C10 | N1 | H13 | 0.0° | 180.0° |
| O1 | C10 | N1 | H12 | 180.0° | 0.3° |
| O1 | C10 | C9 | H | 176.5° | 120.3° |
| C9 | C11 | C12 | H15 | 120.1° | 119.8° |
| C9 | C11 | C12 | H14 | 120.2° | 119.8° |
| C9 | C11 | C12 | C13 | 46.9° | 48.9° |
| C11 | C9 | C8 | H11 | 168.7° | 69.5° |
| C11 | C9 | C8 | H10 | 72.1° | 170.9° |
| C9 | C11 | C12 | H17 | 73.9° | 169.0° |
| C9 | C11 | C12 | H16 | 167.6° | 71.1° |
| C9 | C11 | H15 | H14 | 119.5° | 120.6° |
| C11 | C12 | C13 | H17 | 120.8° | 120.2° |
| C11 | C12 | C13 | H16 | 120.8° | 120.0° |
| C11 | C12 | C13 | N | 17.2° | 17.5° |
| C11 | C12 | C13 | O2 | 163.1° | 162.4° |
| C11 | C12 | H17 | H16 | 117.5° | 119.8° |
| C12 | C11 | H15 | H14 | 119.5° | 120.4° |
| C12 | C11 | C9 | H | 55.8° | 52.3° |
| C12 | C13 | N | O2 | 179.7° | 180.0° |
| C13 | C12 | H17 | H16 | 117.6° | 119.8° |
| C13 | C12 | C11 | H15 | 167.0° | 70.9° |
| C13 | C12 | C11 | H14 | 73.3° | 168.7° |
| C13 | N | C7 | H9 | 151.9° | 150.0° |
| C13 | N | C7 | H8 | 33.2° | 30.0° |
| C13 | N | C8 | H11 | 141.7° | 101.2° |
| C13 | N | C8 | H10 | 99.1° | 139.3° |
| N | C13 | C12 | H17 | 103.5° | 137.7° |
| N | C13 | C12 | H16 | 138.0° | 102.5° |
| O2 | C13 | C12 | H17 | 76.1° | 42.3° |
| O2 | C13 | C12 | H16 | 42.3° | 77.6° |
| H6 | C4 | C5 | H7 | 1.1° | 0.0° |
| H6 | C4 | C3 | H5 | 0.7° | 0.4° |
| H11 | C8 | C9 | H | 51.1° | 170.5° |
| H10 | C8 | C9 | H | 170.3° | 50.9° |
| H17 | C12 | C11 | H15 | 46.2° | 49.3° |
| H17 | C12 | C11 | H14 | 165.9° | 71.2° |
| H16 | C12 | C11 | H15 | 72.2° | 169.1° |
| H16 | C12 | C11 | H14 | 47.5° | 48.6° |
| H15 | C11 | C9 | H | 64.4° | 172.0° |
| H14 | C11 | C9 | H | 175.9° | 67.5° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.1° | 0.3° |
