A1BOE
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 | 1.38Å | 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 | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| N1 | C10 | sing | 1.35Å | 1.33Å | |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.50Å | 1.51Å | |
| N | C13 | sing | 1.33Å | 1.36Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| 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 | 117.9° | 117.0° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 124.3° | 120.1° |
| O | C1 | C6 | 115.2° | 120.0° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.1° | 119.9° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C6 | C5 | H7 | 119.4° | 119.9° |
| C1 | C6 | C7 | 121.1° | 120.0° |
| C6 | C7 | N | 112.3° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C7 | N | C8 | 115.0° | 118.0° |
| C7 | N | C13 | 119.3° | 117.9° |
| N | C7 | H9 | 108.8° | 109.5° |
| N | C7 | H8 | 108.8° | 109.5° |
| N | C8 | C9 | 109.4° | 110.5° |
| C8 | N | C13 | 125.6° | 124.1° |
| N | C8 | H11 | 109.5° | 109.3° |
| N | C8 | H10 | 109.5° | 109.2° |
| C8 | C9 | C10 | 115.5° | 109.6° |
| C8 | C9 | C11 | 109.8° | 108.6° |
| C9 | C8 | H11 | 109.5° | 109.3° |
| C9 | C8 | H10 | 109.5° | 109.3° |
| C8 | C9 | H | 105.8° | 109.6° |
| C9 | C10 | N1 | 117.4° | 120.0° |
| C9 | C10 | O1 | 120.2° | 120.0° |
| C10 | C9 | C11 | 113.5° | 109.7° |
| C10 | C9 | H | 105.8° | 109.6° |
| N1 | C10 | O1 | 122.3° | 120.0° |
| C10 | N1 | H13 | 120.0° | 120.0° |
| C10 | N1 | H12 | 120.0° | 120.0° |
| C9 | C11 | C12 | 112.5° | 108.5° |
| C9 | C11 | H15 | 108.7° | 109.7° |
| C9 | C11 | H14 | 108.7° | 109.7° |
| C11 | C9 | H | 105.6° | 109.7° |
| C11 | C12 | C13 | 117.7° | 109.9° |
| C11 | C12 | H17 | 107.4° | 109.4° |
| C11 | C12 | H16 | 107.4° | 109.3° |
| C12 | C11 | H15 | 108.7° | 109.7° |
| C12 | C11 | H14 | 108.7° | 109.7° |
| C12 | C13 | N | 117.8° | 123.5° |
| C12 | C13 | O2 | 120.2° | 118.3° |
| C13 | C12 | H17 | 107.4° | 109.4° |
| C13 | C12 | H16 | 107.4° | 109.4° |
| N | C13 | O2 | 122.0° | 118.2° |
| H13 | N1 | H12 | 120.0° | 119.9° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.3° |
| H17 | C12 | H16 | 109.4° | 109.4° |
| H15 | C11 | H14 | 109.5° | 109.6° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.5° | 0.0° |
| C | O | C1 | C6 | 176.8° | 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 | 177.6° | 179.7° |
| O | C1 | C2 | C3 | 176.8° | 180.0° |
| O | C1 | C6 | C5 | 176.5° | 179.7° |
| O | C1 | C6 | C7 | 2.4° | 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 | 3.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | C7 | 179.8° | 180.0° |
| C1 | C2 | C3 | H5 | 179.8° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | H6 | 179.4° | 179.6° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.4° | 180.0° |
| C5 | C6 | C1 | C7 | 179.0° | 180.0° |
| C5 | C6 | C7 | N | 8.3° | 100.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 112.2° | 20.0° |
| C5 | C6 | C7 | H8 | 128.7° | 140.0° |
| C1 | C6 | C7 | N | 170.7° | 80.0° |
| C1 | C6 | C5 | H7 | 179.1° | 180.0° |
| C1 | C6 | C7 | H9 | 68.9° | 160.0° |
| C1 | C6 | C7 | H8 | 50.3° | 40.0° |
| C6 | C1 | C2 | H4 | 179.3° | 180.0° |
| C6 | C7 | N | H9 | 120.4° | 120.0° |
| C6 | C7 | N | H8 | 120.4° | 120.0° |
| C6 | C7 | N | C8 | 82.2° | 90.0° |
| C6 | C7 | N | C13 | 95.7° | 90.1° |
| C7 | C6 | C5 | H7 | 0.2° | 0.0° |
| C6 | C7 | H9 | H8 | 118.7° | 120.0° |
| C7 | N | C8 | C13 | 177.7° | 180.0° |
| C7 | N | C8 | C9 | 144.4° | 160.9° |
| C7 | N | C13 | C12 | 171.3° | 177.8° |
| C7 | N | C13 | O2 | 8.8° | 2.3° |
| N | C7 | H9 | H8 | 118.7° | 120.0° |
| C7 | N | C8 | H11 | 95.6° | 40.6° |
| C7 | N | C8 | H10 | 24.4° | 78.9° |
| N | C8 | C9 | H11 | 120.0° | 120.3° |
| N | C8 | C9 | H10 | 120.0° | 120.2° |
| N | C8 | C9 | C10 | 173.3° | 170.5° |
| N | C8 | C9 | C11 | 56.8° | 50.7° |
| C8 | N | C13 | C12 | 11.0° | 2.2° |
| C8 | N | C13 | O2 | 168.8° | 177.8° |
| C8 | N | C7 | H9 | 38.2° | 30.0° |
| C8 | N | C7 | H8 | 157.4° | 150.0° |
| N | C8 | H11 | H10 | 120.1° | 119.4° |
| N | C8 | C9 | H | 56.7° | 69.1° |
| C8 | C9 | C10 | C11 | 128.0° | 119.2° |
| C8 | C9 | C10 | H | 116.6° | 120.3° |
| C8 | C9 | C10 | N1 | 62.8° | 180.0° |
| C8 | C9 | C10 | O1 | 114.8° | 0.0° |
| C8 | C9 | C11 | H | 113.6° | 119.7° |
| C8 | C9 | C11 | C12 | 52.8° | 67.5° |
| C9 | C8 | N | C13 | 37.9° | 19.1° |
| C9 | C8 | H11 | H10 | 120.0° | 119.5° |
| C8 | C9 | C11 | H15 | 67.6° | 172.8° |
| C8 | C9 | C11 | H14 | 173.3° | 52.3° |
| C9 | C10 | N1 | O1 | 177.5° | 179.9° |
| C10 | C9 | C11 | H | 115.5° | 120.4° |
| C10 | C9 | C11 | C12 | 176.2° | 172.7° |
| C9 | C10 | N1 | H13 | 177.5° | 0.1° |
| C9 | C10 | N1 | H12 | 2.5° | 179.7° |
| C10 | C9 | C8 | H11 | 66.7° | 69.2° |
| C10 | C9 | C8 | H10 | 53.4° | 50.4° |
| C10 | C9 | C11 | H15 | 63.3° | 53.0° |
| C10 | C9 | C11 | H14 | 55.7° | 67.5° |
| N1 | C10 | C9 | C11 | 65.3° | 60.8° |
| C10 | N1 | H13 | H12 | 180.0° | 179.7° |
| N1 | C10 | C9 | H | 179.4° | 59.7° |
| O1 | C10 | C9 | C11 | 117.2° | 119.1° |
| O1 | C10 | N1 | H13 | 0.0° | 180.0° |
| O1 | C10 | N1 | H12 | 180.0° | 0.2° |
| O1 | C10 | C9 | H | 1.8° | 120.3° |
| C9 | C11 | C12 | H15 | 120.5° | 119.7° |
| C9 | C11 | C12 | H14 | 120.4° | 119.8° |
| C9 | C11 | C12 | C13 | 26.6° | 48.9° |
| C11 | C9 | C8 | H11 | 63.2° | 171.0° |
| C11 | C9 | C8 | H10 | 176.8° | 69.5° |
| C9 | C11 | C12 | H17 | 147.8° | 71.2° |
| C9 | C11 | C12 | H16 | 94.6° | 169.0° |
| C9 | C11 | H15 | H14 | 118.6° | 120.5° |
| C11 | C12 | C13 | H17 | 121.2° | 120.2° |
| C11 | C12 | C13 | H16 | 121.2° | 120.0° |
| C11 | C12 | C13 | N | 4.6° | 17.5° |
| C11 | C12 | C13 | O2 | 175.2° | 162.4° |
| C11 | C12 | H17 | H16 | 116.3° | 119.8° |
| C12 | C11 | H15 | H14 | 118.6° | 120.5° |
| C12 | C11 | C9 | H | 60.8° | 52.2° |
| C12 | C13 | N | O2 | 179.8° | 180.0° |
| C13 | C12 | H17 | H16 | 116.3° | 119.8° |
| C13 | C12 | C11 | H15 | 93.9° | 168.6° |
| C13 | C12 | C11 | H14 | 147.0° | 70.9° |
| C13 | N | C7 | H9 | 143.9° | 150.0° |
| C13 | N | C7 | H8 | 24.7° | 30.0° |
| C13 | N | C8 | H11 | 82.1° | 139.4° |
| C13 | N | C8 | H10 | 157.8° | 101.2° |
| N | C13 | C12 | H17 | 125.8° | 102.6° |
| N | C13 | C12 | H16 | 116.6° | 137.6° |
| O2 | C13 | C12 | H17 | 54.0° | 77.4° |
| O2 | C13 | C12 | H16 | 63.6° | 42.4° |
| H6 | C4 | C5 | H7 | 0.0° | 0.1° |
| H6 | C4 | C3 | H5 | 0.6° | 0.2° |
| H11 | C8 | C9 | H | 176.7° | 51.2° |
| H10 | C8 | C9 | H | 63.3° | 170.7° |
| H17 | C12 | C11 | H15 | 27.3° | 48.5° |
| H17 | C12 | C11 | H14 | 91.8° | 168.9° |
| H16 | C12 | C11 | H15 | 144.9° | 71.3° |
| H16 | C12 | C11 | H14 | 25.8° | 49.1° |
| H15 | C11 | C9 | H | 178.8° | 67.5° |
| H14 | C11 | C9 | H | 59.7° | 172.1° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.3° |
